(1R,2R)-N~1~,N~1~-Bis({2-[bis(3,5-dimethylphenyl)phosphanyl]phenyl}methyl)cyclohexane-1,2-diamine

CAS Number: 1150113-66-8

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Cc1cc(P(c2cc(C)cc(C)c2)c2c(CN(Cc(cccc3)c3P(c3cc(C)cc(C)c3)c3cc(C)cc(C)c3)[C@H](CCCC3)[C@@H]3N)cccc2)cc(C)c1

Molecule Information

Mutagenic: none Tumorigenic: none Irritant: none

Formula

C52H60N2P2

Molecular Weight

775.01

Drug-likeness

-20.433

CAS

1150113-66-8

InChI key

JGZZEPZYYHSWHV-CDKYPKJRSA-N

SMILES

Cc1cc(P(c2cc(C)cc(C)c2)c2c(CN(Cc(cccc3)c3P(c3cc(C)cc(C)c3)c3cc(C)cc(C)c3)[C@H](CCCC3)[C@@H]3N)cccc2)cc(C)c1

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	1150113-66-8
Molecule Name	(1R,2R)-N~1~,N~1~-Bis({2-[bis(3,5-dimethylphenyl)phosphanyl]phenyl}methyl)cyclohexane-1,2-diamine
Molecular Formula	C52H60N2P2
SMILES	Cc1cc(P(c2cc(C)cc(C)c2)c2c(CN(Cc(cccc3)c3P(c3cc(C)cc(C)c3)c3cc(C)cc(C)c3)[C@H](CCCC3)[C@@H]3N)cccc2)cc(C)c1
InChI	InChI=1S/C52H60N2P2/c1-35-21-36(2)26-45(25-35)55(46-27-37(3)22-38(4)28-46)51-19-13-9-15-43(51)33-54(50-18-12-11-17-49(50)53)34-44-16-10-14-20-52(44)56(47-29-39(5)23-40(6)30-47)48-31-41(7)24-42(8)32-48/h9-10,13-16,19-32,49-50H,11-12,17-18,33-34,53H2,1-8H3/
InChI Key	JGZZEPZYYHSWHV-CDKYPKJRSA-N
CanonicalSyTyLFy	7a1652df003a0432
TotalMolweight	775.01
Molecular Weight	775.01
MonoisotopicMass	774.423172
CLogP	12.411
CLogS	-13.326
H Acceptors	2
H Donors	1
TotalSurfaceArea	596.52
Relative PSA	0.03155
PolarSurfaceArea	56.44
Drug-likeness	-20.433
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.30357
Molecula Flexibility	0.44684
Molecular Complexity	0.88637
Fragments	1
Non HAtoms	56
NonCHAtoms	4
Electronegative Atoms	4
StereoCenters	2
Rotatable Bond	11
Rings Closures	7
Small Rings	7
Aromatic Rings	6
Aromatic Atoms	36
Sp3Atoms	20
Symmetricatoms	35
Amines	2
AlkylAmines	2
BasicNitrogens	2
StereoCon	this enantiomer

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CAS Number	Mutagenic	Tumorigenic	Irritant	Molecule Formula	Mol Weight	Druglikeness	ChemrytIQ
1000339-13-8	low	none	low	C7H10NO4ClS	239.678	-21.883	ChemrytIQ
1000269-67-9	none	none	none	C13H22N4	234.346	0.99367	ChemrytIQ
100010-21-7	none	none	none	C14H21NO	219.327	-4.2999	ChemrytIQ
1000339-34-3	none	none	none	C11H12N3OBr	282.14	-5.9074	ChemrytIQ
1000068-24-5	none	none	low	C13H15NO4BCl	295.529	-44.638	ChemrytIQ
100-86-7	none	none	none	C10H14O	150.22	-2.4187	ChemrytIQ
10002-06-9	none	none	none	C10H8N3ClS	237.714	2.0874	ChemrytIQ
100033-12-3	none	none	none	C11H10N3O2Br	296.123	-13.354	ChemrytIQ
1000339-22-9	none	none	none	C8H5NO4F2	217.127	-8.0943	ChemrytIQ
100004-93-1	none	high	none	C16H11NO2	249.268	-1.5746	ChemrytIQ
100-56-1	high	low	low	C6H5ClHg	313.149	-2.3575	ChemrytIQ
100007-57-6	none	none	none	C72H113N19O24S6	1821.19	-13.821	ChemrytIQ
100027-27-8	none	none	none	CH3I.C20H24N2	292.425	3.4994	ChemrytIQ
100-94-7	none	none	none	Cl.C16H20N	226.342	-1.9788	ChemrytIQ
100031-92-3	none	none	high	C10H30OSi4	278.691	-53.619	ChemrytIQ
1000018-13-2	none	none	none	C11H14NO2Br	272.141	-5.4951	ChemrytIQ
100023-32-3	high	high	none	CH3O4S.C20H19N2O	303.384	0.7545	ChemrytIQ
1000068-26-7	none	none	none	C13H15NO4BF	279.074	-46.077	ChemrytIQ
100-74-3	high	none	high	C6H13NO	115.175	3.7593	ChemrytIQ
1000018-23-4	none	none	none	C12H17N3O3	251.285	2.8124	ChemrytIQ
10001-08-8	none	none	high	C11H22N2O	198.309	-3.1037	ChemrytIQ
1000-58-4	high	high	high	C4H8Cl4Si	226.006	-54.611	ChemrytIQ
100004-92-0	none	none	none	C16H11NO2	249.268	-1.5746	ChemrytIQ
1000284-53-6	none	none	high	C18H36O2	284.482	-15.583	ChemrytIQ
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100003-81-4	high	high	none	C8H7N2OClS	214.676	1.4208	ChemrytIQ
1000-84-6	none	none	high	C4H9NO	87.1215	-6.3779	ChemrytIQ
100-19-6	none	none	none	C8H7NO3	165.148	-7.0365	ChemrytIQ
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1000339-29-6	none	none	none	C14H15N2OBr	307.19	-5.8756	ChemrytIQ
100004-81-7	none	none	none	C13H11NO3	229.234	-1.3547	ChemrytIQ
1000339-23-0	none	none	none	C6H5N2O2Br	217.022	-3.3311	ChemrytIQ
100027-33-6	none	none	none	I.C21H27N2O	323.458	3.6949	ChemrytIQ
100-69-6	none	none	none	C7H7N	105.14	-4.4598	ChemrytIQ
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10000-42-7	high	high	low	C20H18N4O3	362.388	-5.7793	ChemrytIQ
100-58-3	none	none	none	Br.C6H5Mg	101.411	-2.3575	ChemrytIQ
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1000269-68-0	none	none	none	C14H24N4	248.373	0.99367	ChemrytIQ
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100009-01-6	none	none	none	C15H13N3O3	283.286	-2.3895	ChemrytIQ
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1000339-55-8	none	none	none	C9H7O2F3	204.147	-12.197	ChemrytIQ
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100-10-7	none	high	high	C9H11NO	149.192	-1.8715	ChemrytIQ
100002-29-7	none	none	none	C12H18N2O3	238.286	2.8956	ChemrytIQ
10000-51-8	none	none	none	C14H15NO3	245.277	0.10503	ChemrytIQ
10-35-5	none	none	none	C4H6O2BrF	184.992	-23.473	ChemrytIQ
100-63-0	high	high	none	C6H8N2	108.144	-4.3224	ChemrytIQ
100-97-0	high	high	high	C6H12N4	140.189	1.5849	ChemrytIQ
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