(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
100-65-2	high	none	none	C6H7NO	109.128	-1.548	ChemrytIQ
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1000-22-2	low	high	low	C6H14O2FPS	200.213	-11.052	ChemrytIQ
100007-55-4	none	none	none	C35H39O19	763.676	-1.2907	ChemrytIQ
100010-00-2	none	none	none	C20H23NO5	357.405	-3.7157	ChemrytIQ
100002-29-7	none	none	none	C12H18N2O3	238.286	2.8956	ChemrytIQ
100-49-2	none	none	none	C7H14O	114.187	-9.3679	ChemrytIQ
100011-01-6	none	none	none	C9H18O2	158.24	-2.3462	ChemrytIQ
100031-92-3	none	none	high	C10H30OSi4	278.691	-53.619	ChemrytIQ
1000279-69-5	none	none	none	C20H19N2O3ClS	402.901	5.7907	ChemrytIQ
100021-82-7	none	none	none	H3O4P.C18H38N2O	298.513	-22.282	ChemrytIQ
100004-54-4	none	high	none	C4H8Te	183.708	-3.9699	ChemrytIQ
100-93-6	high	high	high	C19H18N2O2S	338.43	-12.848	ChemrytIQ
100-44-7	high	high	none	C7H7Cl	126.586	-2.365	ChemrytIQ
100007-67-8	high	none	low	C5H7OClF2	156.559	-12.702	ChemrytIQ
1000018-21-2	none	none	none	C17H25N3O6S	399.467	-41.344	ChemrytIQ
1000018-24-5	none	none	none	C12H18N4O3	266.3	-0.33651	ChemrytIQ
100-33-4	none	none	none	C19H24N4O2	340.426	-7.2784	ChemrytIQ
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1000-70-0	none	low	high	C7H18N2Si2	186.406	-43.673	ChemrytIQ
100019-40-7	none	none	none	C14H15NO3	245.277	-1.947	ChemrytIQ
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1000018-25-6	none	none	none	C13H24N2O6S	336.408	-32.405	ChemrytIQ
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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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100-22-1	high	high	none	C10H16N2	164.251	0.40939	ChemrytIQ
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100-21-0	high	none	high	C8H6O4	166.132	-1.8442	ChemrytIQ
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1000-36-8	none	none	none	C11H25O3P	236.29	-27.011	ChemrytIQ
1000017-93-5	none	none	none	C8H5N2O2Cl	196.593	2.9136	ChemrytIQ
1000025-93-3	none	none	none	C20H17NO4	335.358	-1.6731	ChemrytIQ
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100-23-2	none	high	none	C8H10N2O2	166.179	-5.0759	ChemrytIQ
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100-26-5	none	none	none	C7H5NO4	167.12	-1.5746	ChemrytIQ
100-47-0	high	none	high	C7H5N	103.124	-6.0498	ChemrytIQ
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100-17-4	none	none	none	C7H7NO3	153.137	-7.2945	ChemrytIQ
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100021-47-4	none	none	none	C13H17N5O6	339.307	-2.7249	ChemrytIQ
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