(2R,5R)-N-butyl-N-[(3-tert-butyl-4-methoxyphenyl)-(3,5-ditert-butyl-4-methoxyphenyl)phosphanyl]-2,5-diphenylphospholan-1-amine

C46H63NO2P2 — CID 162243387

IUPAC(2R,5R)-N-butyl-N-[(3-tert-butyl-4-methoxyphenyl)-(3,5-ditert-butyl-4-methoxyphenyl)phosphanyl]-2,5-diphenylphospholan-1-amine
SMILESCCCCN(P(c1ccc(OC)c(C(C)(C)C)c1)c1cc(C(C)(C)C)c(OC)c(C(C)(C)C)c1)P1[C@@H](c2ccccc2)CC[C@@H]1c1ccccc1
InChIInChI=1S/C46H63NO2P2/c1-13-14-29-47(51-41(33-21-17-15-18-22-33)27-28-42(51)34-23-19-16-20-24-34)50(35-25-26-40(48-11)37(30-35)44(2,3)4)36-31-38(45(5,6)7)43(49-12)39(32-36)46(8,9)10/h15-26,30-32,41-42H,13-14,27-29H2,1-12H3/t41-,42-,50?/m1/s1
InChIKeyHPQWRVWIPKWSAF-RUWWBTJKSA-N
MW723.96 g/mol
LogP12.72
Rot. Bonds11

About (2R,5R)-N-butyl-N-[(3-tert-butyl-4-methoxyphenyl)-(3,5-ditert-butyl-4-methoxyphenyl)phosphanyl]-2,5-diphenylphospholan-1-amine

(2R,5R)-N-butyl-N-[(3-tert-butyl-4-methoxyphenyl)-(3,5-ditert-butyl-4-methoxyphenyl)phosphanyl]-2,5-diphenylphospholan-1-amine (PubChem CID 162243387) has the molecular formula C46H63NO2P2 and a molecular weight of 723.96 g/mol. Its IUPAC name is (2R,5R)-N-butyl-N-[(3-tert-butyl-4-methoxyphenyl)-(3,5-ditert-butyl-4-methoxyphenyl)phosphanyl]-2,5-diphenylphospholan-1-amine.

Molecular Properties

Compound Name(2R,5R)-N-butyl-N-[(3-tert-butyl-4-methoxyphenyl)-(3,5-ditert-butyl-4-methoxyphenyl)phosphanyl]-2,5-diphenylphospholan-1-amine
PubChem CID162243387
Molecular FormulaC46H63NO2P2
Molecular Weight723.96 g/mol
Exact Mass723.43
IUPAC Name(2R,5R)-N-butyl-N-[(3-tert-butyl-4-methoxyphenyl)-(3,5-ditert-butyl-4-methoxyphenyl)phosphanyl]-2,5-diphenylphospholan-1-amine
SMILESCCCCN(P(c1ccc(OC)c(C(C)(C)C)c1)c1cc(C(C)(C)C)c(OC)c(C(C)(C)C)c1)P1[C@@H](c2ccccc2)CC[C@@H]1c1ccccc1
InChIInChI=1S/C46H63NO2P2/c1-13-14-29-47(51-41(33-21-17-15-18-22-33)27-28-42(51)34-23-19-16-20-24-34)50(35-25-26-40(48-11)37(30-35)44(2,3)4)36-31-38(45(5,6)7)43(49-12)39(32-36)46(8,9)10/h15-26,30-32,41-42H,13-14,27-29H2,1-12H3/t41-,42-,50?/m1/s1
InChIKeyHPQWRVWIPKWSAF-RUWWBTJKSA-N
XLogP12.72
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.96
LogP ≤ 512.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,5R)-N-butyl-N-[(3-tert-butyl-4-methoxyphenyl)-(3,5-ditert-butyl-4-methoxyphenyl)phosphanyl]-2,5-diphenylphospholan-1-amine?
The IUPAC name of (2R,5R)-N-butyl-N-[(3-tert-butyl-4-methoxyphenyl)-(3,5-ditert-butyl-4-methoxyphenyl)phosphanyl]-2,5-diphenylphospholan-1-amine (CID 162243387) is (2R,5R)-N-butyl-N-[(3-tert-butyl-4-methoxyphenyl)-(3,5-ditert-butyl-4-methoxyphenyl)phosphanyl]-2,5-diphenylphospholan-1-amine.
What is the SMILES notation for (2R,5R)-N-butyl-N-[(3-tert-butyl-4-methoxyphenyl)-(3,5-ditert-butyl-4-methoxyphenyl)phosphanyl]-2,5-diphenylphospholan-1-amine?
The canonical SMILES for (2R,5R)-N-butyl-N-[(3-tert-butyl-4-methoxyphenyl)-(3,5-ditert-butyl-4-methoxyphenyl)phosphanyl]-2,5-diphenylphospholan-1-amine is CCCCN(P(c1ccc(OC)c(C(C)(C)C)c1)c1cc(C(C)(C)C)c(OC)c(C(C)(C)C)c1)P1[C@@H](c2ccccc2)CC[C@@H]1c1ccccc1.
What is the InChIKey of (2R,5R)-N-butyl-N-[(3-tert-butyl-4-methoxyphenyl)-(3,5-ditert-butyl-4-methoxyphenyl)phosphanyl]-2,5-diphenylphospholan-1-amine?
The InChIKey is HPQWRVWIPKWSAF-RUWWBTJKSA-N. The full InChI is InChI=1S/C46H63NO2P2/c1-13-14-29-47(51-41(33-21-17-15-18-22-33)27-28-42(51)34-23-19-16-20-24-34)50(35-25-26-40(48-11)37(30-35)44(2,3)4)36-31-38(45(5,6)7)43(49-12)39(32-36)46(8,9)10/h15-26,30-32,41-42H,13-14,27-29H2,1-12H3/t41-,42-,50?/m1/s1.
What are the key properties of (2R,5R)-N-butyl-N-[(3-tert-butyl-4-methoxyphenyl)-(3,5-ditert-butyl-4-methoxyphenyl)phosphanyl]-2,5-diphenylphospholan-1-amine?
(2R,5R)-N-butyl-N-[(3-tert-butyl-4-methoxyphenyl)-(3,5-ditert-butyl-4-methoxyphenyl)phosphanyl]-2,5-diphenylphospholan-1-amine has a molecular weight of 723.96 g/mol, XLogP of 12.72, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-N-butyl-N-[(3-tert-butyl-4-methoxyphenyl)-(3,5-ditert-butyl-4-methoxyphenyl)phosphanyl]-2,5-diphenylphospholan-1-amine is sourced from PubChem (CID 162243387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).