(1S)-1-[2-bis(4-methoxy-3,5-dimethylphenyl)phosphanylcyclopentyl]-1-[2-bis(4-methoxy-3,5-dimethylphenyl)phosphanylphenyl]-N,N-dimethylmethanamine

C50H63NO4P2 — CID 58160434

IUPAC(1S)-1-[2-bis(4-methoxy-3,5-dimethylphenyl)phosphanylcyclopentyl]-1-[2-bis(4-methoxy-3,5-dimethylphenyl)phosphanylphenyl]-N,N-dimethylmethanamine
SMILESCOc1c(C)cc(P(c2cc(C)c(OC)c(C)c2)c2ccccc2[C@H](C2CCCC2P(c2cc(C)c(OC)c(C)c2)c2cc(C)c(OC)c(C)c2)N(C)C)cc1C
InChIInChI=1S/C50H63NO4P2/c1-30-22-38(23-31(2)47(30)52-11)56(39-24-32(3)48(53-12)33(4)25-39)44-20-16-15-18-42(44)46(51(9)10)43-19-17-21-45(43)57(40-26-34(5)49(54-13)35(6)27-40)41-28-36(7)50(55-14)37(8)29-41/h15-16,18,20,22-29,43,45-46H,17,19,21H2,1-14H3/t43?,45?,46-/m1/s1
InChIKeyIVSHDQQQLOUVTL-SXZYLRRASA-N
MW804.00 g/mol
LogP9.85
Rot. Bonds13

About (1S)-1-[2-bis(4-methoxy-3,5-dimethylphenyl)phosphanylcyclopentyl]-1-[2-bis(4-methoxy-3,5-dimethylphenyl)phosphanylphenyl]-N,N-dimethylmethanamine

(1S)-1-[2-bis(4-methoxy-3,5-dimethylphenyl)phosphanylcyclopentyl]-1-[2-bis(4-methoxy-3,5-dimethylphenyl)phosphanylphenyl]-N,N-dimethylmethanamine (PubChem CID 58160434) has the molecular formula C50H63NO4P2 and a molecular weight of 804.00 g/mol. Its IUPAC name is (1S)-1-[2-bis(4-methoxy-3,5-dimethylphenyl)phosphanylcyclopentyl]-1-[2-bis(4-methoxy-3,5-dimethylphenyl)phosphanylphenyl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name(1S)-1-[2-bis(4-methoxy-3,5-dimethylphenyl)phosphanylcyclopentyl]-1-[2-bis(4-methoxy-3,5-dimethylphenyl)phosphanylphenyl]-N,N-dimethylmethanamine
PubChem CID58160434
Molecular FormulaC50H63NO4P2
Molecular Weight804.00 g/mol
Exact Mass803.42
IUPAC Name(1S)-1-[2-bis(4-methoxy-3,5-dimethylphenyl)phosphanylcyclopentyl]-1-[2-bis(4-methoxy-3,5-dimethylphenyl)phosphanylphenyl]-N,N-dimethylmethanamine
SMILESCOc1c(C)cc(P(c2cc(C)c(OC)c(C)c2)c2ccccc2[C@H](C2CCCC2P(c2cc(C)c(OC)c(C)c2)c2cc(C)c(OC)c(C)c2)N(C)C)cc1C
InChIInChI=1S/C50H63NO4P2/c1-30-22-38(23-31(2)47(30)52-11)56(39-24-32(3)48(53-12)33(4)25-39)44-20-16-15-18-42(44)46(51(9)10)43-19-17-21-45(43)57(40-26-34(5)49(54-13)35(6)27-40)41-28-36(7)50(55-14)37(8)29-41/h15-16,18,20,22-29,43,45-46H,17,19,21H2,1-14H3/t43?,45?,46-/m1/s1
InChIKeyIVSHDQQQLOUVTL-SXZYLRRASA-N
XLogP9.85
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.00
LogP ≤ 59.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(1S)-1-[2-[(4-methoxy-3,5-dimethylphenyl)-(4-methoxy-3-methylphenyl)phosphanyl]cyclopentyl]-N,N-dimethyl-1-phenylmethanamine
CID 118909028
bis((1S)-1-[2-bis(3,5-dimethylphenyl)phosphanylcyclopentyl]-N,N-dimethyl-1-phenylmethanamine);(1R)-1-[2-bis(4-methoxy-3,5-dimethylphenyl)phosphanylcyclopentyl]-N,N-dimethyl-1-phenylmethanamine;bis((1S)-1-[2-bis(2-methylphenyl)phosphanylcyclopentyl]-N,N-dimethyl-1-phenylmethanamine);iron;methane;(1R)-1-[2-[(4-methoxy-3,5-dimethylphenyl)-(3,4,5-trimethylphenyl)phosphanyl]cyclopentyl]-N,N-dimethyl-1-phenylmethanamine
CID 162272507
(S)-[2-bis(3,5-dimethylphenyl)phosphanylcyclopentyl]-[2-bis(3,5-dimethylphenyl)phosphanylphenyl]methanol;tris(cyclopentane);bis((1R)-1-(2-diphenylphosphanylcyclopentyl)-N,N-dimethylethanamine);(1S)-1-(2-diphenylphosphanylcyclopentyl)-1-(2-diphenylphosphanylphenyl)-N,N-dimethylmethanamine;(R)-(2-diphenylphosphanylphenyl)-(2-methylcyclopentyl)methanol;iron
CID 162302535
[2-[1-bis(3,5-dimethylphenyl)phosphanylethyl]cyclopentyl]-bis(4-methoxy-3,5-dimethylphenyl)phosphane
CID 76609630
CID 25258305
CID 25258305
[2-bis(4-methoxy-3,5-dimethylphenyl)phosphanylcyclopentyl]-dichlorophosphane
CID 58900679
bis((1S)-1-[2-bis(3,5-dimethylphenyl)phosphanylcyclopentyl]-N,N-dimethyl-1-phenylmethanamine);(1S)-1-(2-dicyclohexylphosphanylcyclopentyl)-N,N-dimethyl-1-phenylmethanamine;(1S)-1-[2-[(1R)-1-dicyclohexylphosphanylethyl]cyclopentyl]-N,N-dimethyl-1-phenylmethanamine;[4-[[2-[(S)-dimethylamino(phenyl)methyl]cyclopentyl]-(4-methoxy-3,5-dimethylphenyl)phosphanyl]-2,6-dimethylphenyl]methanol;iron;(1S)-1-[2-[(4-methoxy-3,5-dimethylphenyl)-(3,4,5-trimethylphenyl)phosphanyl]cyclopentyl]-N,N-dimethyl-1-phenylmethanamine
CID 162302548
carbanide;bis((1R)-1-(2-diphenylphosphanylcyclopentyl)-N,N-dimethyl-1-phenylmethanamine);iron(2+)
CID 137319737
[2-[2-bis(4-methoxy-3,5-dimethylphenyl)phosphanylphenoxy]phenyl]-bis(4-methoxy-3,5-dimethylphenyl)phosphane
CID 149137608
(1R)-1-[(2S)-3-cyclopentyl-2-diphenylphosphanylcyclopentyl]-1-(2-diphenylphosphanylphenyl)-N,N-dimethylmethanamine
CID 166830176
cyclopentane;(1S)-1-(2-diphenylphosphanylcyclopentyl)-1-(3-diphenylphosphanylphenyl)-N,N-dimethylmethanamine;iron
CID 131730615
CID 58921864
CID 58921864

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-bis(4-methoxy-3,5-dimethylphenyl)phosphanylcyclopentyl]-1-[2-bis(4-methoxy-3,5-dimethylphenyl)phosphanylphenyl]-N,N-dimethylmethanamine?
The IUPAC name of (1S)-1-[2-bis(4-methoxy-3,5-dimethylphenyl)phosphanylcyclopentyl]-1-[2-bis(4-methoxy-3,5-dimethylphenyl)phosphanylphenyl]-N,N-dimethylmethanamine (CID 58160434) is (1S)-1-[2-bis(4-methoxy-3,5-dimethylphenyl)phosphanylcyclopentyl]-1-[2-bis(4-methoxy-3,5-dimethylphenyl)phosphanylphenyl]-N,N-dimethylmethanamine.
What is the SMILES notation for (1S)-1-[2-bis(4-methoxy-3,5-dimethylphenyl)phosphanylcyclopentyl]-1-[2-bis(4-methoxy-3,5-dimethylphenyl)phosphanylphenyl]-N,N-dimethylmethanamine?
The canonical SMILES for (1S)-1-[2-bis(4-methoxy-3,5-dimethylphenyl)phosphanylcyclopentyl]-1-[2-bis(4-methoxy-3,5-dimethylphenyl)phosphanylphenyl]-N,N-dimethylmethanamine is COc1c(C)cc(P(c2cc(C)c(OC)c(C)c2)c2ccccc2[C@H](C2CCCC2P(c2cc(C)c(OC)c(C)c2)c2cc(C)c(OC)c(C)c2)N(C)C)cc1C.
What is the InChIKey of (1S)-1-[2-bis(4-methoxy-3,5-dimethylphenyl)phosphanylcyclopentyl]-1-[2-bis(4-methoxy-3,5-dimethylphenyl)phosphanylphenyl]-N,N-dimethylmethanamine?
The InChIKey is IVSHDQQQLOUVTL-SXZYLRRASA-N. The full InChI is InChI=1S/C50H63NO4P2/c1-30-22-38(23-31(2)47(30)52-11)56(39-24-32(3)48(53-12)33(4)25-39)44-20-16-15-18-42(44)46(51(9)10)43-19-17-21-45(43)57(40-26-34(5)49(54-13)35(6)27-40)41-28-36(7)50(55-14)37(8)29-41/h15-16,18,20,22-29,43,45-46H,17,19,21H2,1-14H3/t43?,45?,46-/m1/s1.
What are the key properties of (1S)-1-[2-bis(4-methoxy-3,5-dimethylphenyl)phosphanylcyclopentyl]-1-[2-bis(4-methoxy-3,5-dimethylphenyl)phosphanylphenyl]-N,N-dimethylmethanamine?
(1S)-1-[2-bis(4-methoxy-3,5-dimethylphenyl)phosphanylcyclopentyl]-1-[2-bis(4-methoxy-3,5-dimethylphenyl)phosphanylphenyl]-N,N-dimethylmethanamine has a molecular weight of 804.00 g/mol, XLogP of 9.85, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-bis(4-methoxy-3,5-dimethylphenyl)phosphanylcyclopentyl]-1-[2-bis(4-methoxy-3,5-dimethylphenyl)phosphanylphenyl]-N,N-dimethylmethanamine is sourced from PubChem (CID 58160434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).