(Ir(MeCN)3(CF3PPP))(OTf)3

CAS Number: 207747-27-1

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CC(CP(c1cc(C(F)(F)F)ccc1)c1cc(C(F)(F)F)ccc1)(CP(c1cc(C(F)(F)F)ccc1)c1cc(C(F)(F)F)ccc1)CP(c1cc(C(F)(F)F)ccc1)c1cc(C(F)(F)F)ccc1.CC#N.CC#N.CC#N.[O-]S(C(F)(F)F)(=O)=O.[O-]S(C(F)(F)F)(=O)=O.[O-]S(C(F)(F)F)(=O)=O.[Ir+3]

Molecule Information

Mutagenic: none Tumorigenic: none Irritant: none

Formula

Ir.CO3F3S.CO3F3S.CO3F3S.C47H33F18P3.C2H3N.C2H3N.C2H3N

Molecular Weight

1032.67

Drug-likeness

-24.468

CAS

207747-27-1

InChI key

AKECMOPXYKFCNF-UHFFFAOYSA-K

SMILES

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	207747-27-1
Molecule Name	(Ir(MeCN)3(CF3PPP))(OTf)3
Molecular Formula	Ir.CO3F3S.CO3F3S.CO3F3S.C47H33F18P3.C2H3N.C2H3N.C2H3N
SMILES	CC(CP(c1cc(C(F)(F)F)ccc1)c1cc(C(F)(F)F)ccc1)(CP(c1cc(C(F)(F)F)ccc1)c1cc(C(F)(F)F)ccc1)CP(c1cc(C(F)(F)F)ccc1)c1cc(C(F)(F)F)ccc1.CC#N.CC#N.CC#N.[O-]S(C(F)(F)F)(=O)=O.[O-]S(C(F)(F)F)(=O)=O.[O-]S(C(F)(F)F)(=O)=O.[Ir+3]
InChI	InChI=1S/C47H33F18P3.3C2H3N.3CHF3O3S.Ir/c1-41(26-66(35-14-2-8-29(20-35)42(48,49)50)36-15-3-9-30(21-36)43(51,52)53,27-67(37-16-4-10-31(22-37)44(54,55)56)38-17-5-11-32(23-38)45(57,58)59)28-68(39-18-6-12-33(24-39)46(60,61)62)40-19-7-13-34(25-40)47(63,64)65;3
InChI Key	AKECMOPXYKFCNF-UHFFFAOYSA-K
CanonicalSyTyLFy	32c111f8b31ef67f
TotalMolweight	1795.25
Molecular Weight	1032.67
MonoisotopicMass	1032.15077
CLogP	16.256
CLogS	-15.931
TotalSurfaceArea	633.02
PolarSurfaceArea	40.77
Drug-likeness	-24.468
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.22059
Molecula Flexibility	0.55448
Molecular Complexity	0.86725
Fragments	8
Non HAtoms	68
NonCHAtoms	21
Electronegative Atoms	21
Rotatable Bond	18
Rings Closures	6
Small Rings	6
Aromatic Rings	6
Aromatic Atoms	36
Sp3Atoms	14
Symmetricatoms	56

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CAS Number	Mutagenic	Tumorigenic	Irritant	Molecule Formula	Mol Weight	Druglikeness	ChemrytIQ
100-10-7	none	high	high	C9H11NO	149.192	-1.8715	ChemrytIQ
100-97-0	high	high	high	C6H12N4	140.189	1.5849	ChemrytIQ
1000339-30-9	none	none	none	C8H10N3Cl	183.641	2.1	ChemrytIQ
1000-82-4	low	high	high	C2H6N2O2	90.0816	0.41759	ChemrytIQ
100-28-7	high	low	low	C7H4N2O3	164.12	-21.552	ChemrytIQ
100007-62-3	none	none	high	C8H13NO	139.197	-8.1398	ChemrytIQ
100-55-0	none	none	none	C6H7NO	109.128	-1.9045	ChemrytIQ
10001-08-8	none	none	high	C11H22N2O	198.309	-3.1037	ChemrytIQ
1000-63-1	none	none	high	C8H18O	130.23	-19.78	ChemrytIQ
100016-58-8	none	high	none	C19H19NO5	341.362	1.8385	ChemrytIQ
100-05-0	none	none	none	Cl.C6H4N3O2	150.117	-9.1371	ChemrytIQ
10000-42-7	high	high	low	C20H18N4O3	362.388	-5.7793	ChemrytIQ
100008-90-0	none	none	none	C12H11N3O3	245.237	-1.9187	ChemrytIQ
1000339-29-6	none	none	none	C14H15N2OBr	307.19	-5.8756	ChemrytIQ
1000-40-4	high	none	low	C10H24S2Sn	327.143	-7.0269	ChemrytIQ
1000160-96-2	none	none	none	C24H28N2O3.C2H4O2	392.497	1.9926	ChemrytIQ
100020-95-9	high	none	low	C12H17OCl	212.719	-11.962	ChemrytIQ
1000-78-8	high	low	none	C11H24N2	184.326	-10.254	ChemrytIQ
100-11-8	low	high	none	C7H6NO2Br	216.034	-13.162	ChemrytIQ
100003-81-4	high	high	none	C8H7N2OClS	214.676	1.4208	ChemrytIQ
100004-54-4	none	high	none	C4H8Te	183.708	-3.9699	ChemrytIQ
1000018-26-7	none	none	none	C16H23NO3	277.363	-15.052	ChemrytIQ
1000339-26-3	none	none	none	C14H7N2OBrCl2	370.033	-0.59356	ChemrytIQ
100-69-6	none	none	none	C7H7N	105.14	-4.4598	ChemrytIQ
100-56-1	high	low	low	C6H5ClHg	313.149	-2.3575	ChemrytIQ
100012-67-7	high	high	high	C12H12O5	236.222	-19.846	ChemrytIQ
100-96-9	high	none	none	C7H10N2O	138.169	-1.7412	ChemrytIQ
100-51-6	high	high	high	C7H8O	108.14	-2.2456	ChemrytIQ
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100-50-5	none	none	high	C7H10O	110.155	-9.6048	ChemrytIQ
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1000339-55-8	none	none	none	C9H7O2F3	204.147	-12.197	ChemrytIQ
1000-28-8	none	none	none	C6H3OF11	300.067	-44.343	ChemrytIQ
1000018-07-4	none	none	none	C14H13N3O	239.277	1.9531	ChemrytIQ
1000269-67-9	none	none	none	C13H22N4	234.346	0.99367	ChemrytIQ
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10001-13-5	none	none	high	C12H22N2O	210.32	3.9217	ChemrytIQ
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100-79-8	none	low	none	C6H12O3	132.158	-9.8672	ChemrytIQ
100033-28-1	low	none	high	C6H9N7	179.186	-2.3035	ChemrytIQ
1000303-67-2	none	none	none	C6H8N2O	124.143	2.717	ChemrytIQ
100004-93-1	none	high	none	C16H11NO2	249.268	-1.5746	ChemrytIQ
1000279-69-5	none	none	none	C20H19N2O3ClS	402.901	5.7907	ChemrytIQ
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100-52-7	high	high	high	C7H6O	106.124	-4.225	ChemrytIQ
100020-34-6	none	none	none	C13H18S2	238.418	-0.23079	ChemrytIQ
100-63-0	high	high	none	C6H8N2	108.144	-4.3224	ChemrytIQ
100-19-6	none	none	none	C8H7NO3	165.148	-7.0365	ChemrytIQ
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100-46-9	none	none	none	C7H9N	107.155	-2.0712	ChemrytIQ
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1000017-93-5	none	none	none	C8H5N2O2Cl	196.593	2.9136	ChemrytIQ
1000-86-8	none	none	none	C7H12	96.1723	-10.397	ChemrytIQ
1000-69-7	high	none	low	C7H18SSn	252.996	-9.6969	ChemrytIQ
100-39-0	high	high	none	C7H7Br	171.037	-7.8241	ChemrytIQ
100-29-8	none	none	none	C8H9NO3	167.163	-8.928	ChemrytIQ
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