PUBCHEM_71310601

CAS Number: 1000393-36-1

Structure Viewer

Loading molecule structure...

Open the 3D tab to load the molecule viewer

CC(C)[C@H](CC[C@H]1C(C)C)P1c(cccc1)c1P([C@@H](CC1)C(C)C)[C@@H]1C(C)C.F[B-](F)(F)F.C1/C=C\CC/C=C\C1.[Rh]

Molecule Information

Mutagenic: none Tumorigenic: none Irritant: none

Formula

Rh.C26H44P2.BF4.C8H12

Molecular Weight

418.583

Drug-likeness

-18.668

CAS

1000393-36-1

InChI key

IJKOQQHIAGRJHA-DZRWBCRXSA-N

SMILES

CC(C)[C@H](CC[C@H]1C(C)C)P1c(cccc1)c1P([C@@H](CC1)C(C)C)[C@@H]1C(C)C.F[B-](F)(F)F.C1/C=C\CC/C=C\C1.[Rh]

ChemrytIQ

CAS Information Snapshot

1 database item

Mutagenic

none

Tumorigenic

none

Handling Watch

Irritant: none | Reproductive effective: none

Molecule Information
Related CAS

Property	Value
CAS Number	1000393-36-1
Molecule Name	PUBCHEM_71310601
Molecular Formula	Rh.C26H44P2.BF4.C8H12
SMILES	CC(C)[C@H](CC[C@H]1C(C)C)P1c(cccc1)c1P([C@@H](CC1)C(C)C)[C@@H]1C(C)C.F[B-](F)(F)F.C1/C=C\CC/C=C\C1.[Rh]
InChI	InChI=1S/C26H44P2.C8H12.BF4.Rh/c1-17(2)21-13-14-22(18(3)4)27(21)25-11-9-10-12-26(25)28-23(19(5)6)15-16-24(28)20(7)8;1-2-4-6-8-7-5-3-1;2-1(3,4)5;/h9-12,17-24H,13-16H2,1-8H3;1-2,7-8H,3-6H2;;/q;;-1;/b;2-1-,8-7?;;/t21-,22-,23-,24-;;;/m0.../s1
InChI Key	IJKOQQHIAGRJHA-DZRWBCRXSA-N
CanonicalSyTyLFy	d1de923b6399787
TotalMolweight	716.48
Molecular Weight	418.583
MonoisotopicMass	418.291824
CLogP	7.9058
CLogS	-7.79
TotalSurfaceArea	312.88
PolarSurfaceArea	27.18
Drug-likeness	-18.668
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.35714
Molecula Flexibility	0.34665
Molecular Complexity	0.76319
Fragments	4
Non HAtoms	28
NonCHAtoms	2
Electronegative Atoms	2
StereoCenters	4
Rotatable Bond	6
Rings Closures	3
Small Rings	3
Aromatic Rings	1
Aromatic Atoms	6
Sp3Atoms	22
Symmetricatoms	20
StereoCon	this enantiomer

Related CAS

Randomized CAS records for additional exploration.

CAS Number	Mutagenic	Tumorigenic	Irritant	Molecule Formula	Mol Weight	Druglikeness	ChemrytIQ
100020-95-9	high	none	low	C12H17OCl	212.719	-11.962	ChemrytIQ
1000284-53-6	none	none	high	C18H36O2	284.482	-15.583	ChemrytIQ
100020-83-5	none	none	low	C7H11O3B	153.972	-20.814	ChemrytIQ
1000339-29-6	none	none	none	C14H15N2OBr	307.19	-5.8756	ChemrytIQ
1000-67-5	none	none	high	C4H9O4S.Na	153.177	-10.412	ChemrytIQ
100-12-9	none	none	none	C8H9NO2	151.164	-7.7443	ChemrytIQ
1000018-49-4	none	none	none	C14H19NO5S	313.373	2.5797	ChemrytIQ
100-09-4	none	none	none	C8H8O3	152.149	-1.597	ChemrytIQ
1000-90-4	none	none	none	Zn.C4H7OS2.C4H7OS2	135.231	-2.7683	ChemrytIQ
1000304-40-4	none	none	none	C11H17NO	179.262	2.2651	ChemrytIQ
1000018-58-5	none	none	none	C6H4NBr2Cl	285.366	-3.6	ChemrytIQ
1000018-07-4	none	none	none	C14H13N3O	239.277	1.9531	ChemrytIQ
100011-00-5	none	none	none	C15H24O2	236.354	-18.044	ChemrytIQ
1000018-23-4	none	none	none	C12H17N3O3	251.285	2.8124	ChemrytIQ
100004-79-3	none	none	none	C13H11NO2	213.235	-1.5864	ChemrytIQ
1000160-97-3	none	none	none	C24H28N2O3.C11H8O3	392.497	1.9926	ChemrytIQ
100-90-3	none	none	none	C14H16N4O3S	320.372	4.7301	ChemrytIQ
100004-93-1	none	high	none	C16H11NO2	249.268	-1.5746	ChemrytIQ
100008-36-4	none	none	none	C17H22O2	258.36	-5.6379	ChemrytIQ
1000018-24-5	none	none	none	C12H18N4O3	266.3	-0.33651	ChemrytIQ
100-73-2	high	none	none	C6H8O2	112.128	-6.3422	ChemrytIQ
1000017-92-4	none	none	none	C6H4NBr2Cl	285.366	-3.6	ChemrytIQ
1000018-52-9	none	none	none	C11H12N2O2S2	268.36	1.3179	ChemrytIQ
1000-84-6	none	none	high	C4H9NO	87.1215	-6.3779	ChemrytIQ
1000-22-2	low	high	low	C6H14O2FPS	200.213	-11.052	ChemrytIQ
100021-79-2	none	high	high	C16H32O2.C2H8N2	256.428	-25.216	ChemrytIQ
100-40-3	none	none	high	C8H12	108.183	-9.1684	ChemrytIQ
100-26-5	none	none	none	C7H5NO4	167.12	-1.5746	ChemrytIQ
100018-96-0	high	high	none	C20H39O2I	438.428	-31.232	ChemrytIQ
100-69-6	none	none	none	C7H7N	105.14	-4.4598	ChemrytIQ
1000-77-7	high	high	none	HCl.C6H15NO6S2	261.318	1.5333	ChemrytIQ
100-39-0	high	high	none	C7H7Br	171.037	-7.8241	ChemrytIQ
100005-01-4	none	none	high	C8H21BrSSi2	285.397	-52.815	ChemrytIQ
1000-68-6	none	none	none	C3H9NO3S2	171.24	-3.0843	ChemrytIQ
10001-08-8	none	none	high	C11H22N2O	198.309	-3.1037	ChemrytIQ
1000339-26-3	none	none	none	C14H7N2OBrCl2	370.033	-0.59356	ChemrytIQ
1000339-33-2	none	none	none	C10H11NClF	199.655	0.76	ChemrytIQ
10-13-2009	none	none	none	C15H14O5	274.271	-1.4702	ChemrytIQ
1000-28-8	none	none	none	C6H3OF11	300.067	-44.343	ChemrytIQ
100028-43-1	none	none	none	Br.C21H35N2	315.523	-2.5218	ChemrytIQ
100020-34-6	none	none	none	C13H18S2	238.418	-0.23079	ChemrytIQ
100013-07-8	none	none	none	C18H32B.Li	259.263	-11.013	ChemrytIQ
100-10-7	none	high	high	C9H11NO	149.192	-1.8715	ChemrytIQ
1000339-55-8	none	none	none	C9H7O2F3	204.147	-12.197	ChemrytIQ
1000017-98-0	none	none	none	C8H4N2O2BrCl	275.489	-2.5326	ChemrytIQ
100-41-4	high	high	high	C8H10	106.167	-2.68	ChemrytIQ
1000-44-8	high	high	low	C7H7Cl	126.586	-8.5908	ChemrytIQ
100-97-0	high	high	high	C6H12N4	140.189	1.5849	ChemrytIQ
100-17-4	none	none	none	C7H7NO3	153.137	-7.2945	ChemrytIQ
100-74-3	high	none	high	C6H13NO	115.175	3.7593	ChemrytIQ
100007-40-7	none	none	none	C31H42N4O7	582.695	-0.42167	ChemrytIQ
1000-87-9	none	none	none	C7H12	96.1723	-2.6557	ChemrytIQ
10001-52-2	high	high	none	C11H10N6O3S	306.305	6.7202	ChemrytIQ
1000-05-1	none	none	high	C8H26O3Si4	282.635	-83.299	ChemrytIQ
100007-87-2	none	none	none	C16H9N2OBr	325.164	0.88714	ChemrytIQ
100021-05-4	none	none	none	C21H28O2	312.451	0.95307	ChemrytIQ
100021-47-4	none	none	none	C13H17N5O6	339.307	-2.7249	ChemrytIQ
1000-00-6	none	none	high	C10H26OSi2	218.487	-62.76	ChemrytIQ
1000017-94-6	none	none	none	C8H5N2O2Cl	196.593	2.9136	ChemrytIQ
100-70-9	none	none	none	C6H4N2	104.112	-6.0498	ChemrytIQ