(1R,2R)-N~1~,N~1~-Bis({2-[bis(4-methylphenyl)phosphanyl]phenyl}methyl)cyclohexane-1,2-diamine

CAS Number: 1150113-65-7

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Cc(cc1)ccc1P(c1ccc(C)cc1)c1c(CN(Cc(cccc2)c2P(c2ccc(C)cc2)c2ccc(C)cc2)[C@H](CCCC2)[C@@H]2N)cccc1

Molecule Information

Mutagenic: none Tumorigenic: none Irritant: none

Formula

C48H52N2P2

Molecular Weight

718.903

Drug-likeness

-20.433

CAS

1150113-65-7

InChI key

NREBRZNMKPGZHZ-AWSIMMLFSA-N

SMILES

Cc(cc1)ccc1P(c1ccc(C)cc1)c1c(CN(Cc(cccc2)c2P(c2ccc(C)cc2)c2ccc(C)cc2)[C@H](CCCC2)[C@@H]2N)cccc1

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	1150113-65-7
Molecule Name	(1R,2R)-N~1~,N~1~-Bis({2-[bis(4-methylphenyl)phosphanyl]phenyl}methyl)cyclohexane-1,2-diamine
Molecular Formula	C48H52N2P2
SMILES	Cc(cc1)ccc1P(c1ccc(C)cc1)c1c(CN(Cc(cccc2)c2P(c2ccc(C)cc2)c2ccc(C)cc2)[C@H](CCCC2)[C@@H]2N)cccc1
InChI	InChI=1S/C48H52N2P2/c1-35-17-25-41(26-18-35)51(42-27-19-36(2)20-28-42)47-15-9-5-11-39(47)33-50(46-14-8-7-13-45(46)49)34-40-12-6-10-16-48(40)52(43-29-21-37(3)22-30-43)44-31-23-38(4)24-32-44/h5-6,9-12,15-32,45-46H,7-8,13-14,33-34,49H2,1-4H3/t45-,46-/m1/s1
InChI Key	NREBRZNMKPGZHZ-AWSIMMLFSA-N
CanonicalSyTyLFy	4316884fce8c21ec
TotalMolweight	718.903
Molecular Weight	718.903
MonoisotopicMass	718.360572
CLogP	11.035
CLogS	-11.95
H Acceptors	2
H Donors	1
TotalSurfaceArea	547.48
Relative PSA	0.034376
PolarSurfaceArea	56.44
Drug-likeness	-20.433
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.36538
Molecula Flexibility	0.44277
Molecular Complexity	0.86592
Fragments	1
Non HAtoms	52
NonCHAtoms	4
Electronegative Atoms	4
StereoCenters	2
Rotatable Bond	11
Rings Closures	7
Small Rings	7
Aromatic Rings	6
Aromatic Atoms	36
Sp3Atoms	16
Symmetricatoms	31
Amines	2
AlkylAmines	2
BasicNitrogens	2
StereoCon	this enantiomer

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CAS Number	Mutagenic	Tumorigenic	Irritant	Molecule Formula	Mol Weight	Druglikeness	ChemrytIQ
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100-29-8	none	none	none	C8H9NO3	167.163	-8.928	ChemrytIQ
100-02-7	none	none	none	C6H5NO3	139.11	-7.5665	ChemrytIQ
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100-50-5	none	none	high	C7H10O	110.155	-9.6048	ChemrytIQ
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