N-bis(2-methoxy-6-methylphenyl)phosphanylbenzo[b][1]benzazepine-11-carboxamide

C31H29N2O3P — CID 170258503

IUPACN-bis(2-methoxy-6-methylphenyl)phosphanylbenzo[b][1]benzazepine-11-carboxamide
SMILESCOc1cccc(C)c1P(NC(=O)N1c2ccccc2C=Cc2ccccc21)c1c(C)cccc1OC
InChIInChI=1S/C31H29N2O3P/c1-21-11-9-17-27(35-3)29(21)37(30-22(2)12-10-18-28(30)36-4)32-31(34)33-25-15-7-5-13-23(25)19-20-24-14-6-8-16-26(24)33/h5-20H,1-4H3,(H,32,34)
InChIKeyYHKZEYJZBLGKQL-UHFFFAOYSA-N
MW508.56 g/mol
LogP6.70
Rot. Bonds5

About N-bis(2-methoxy-6-methylphenyl)phosphanylbenzo[b][1]benzazepine-11-carboxamide

N-bis(2-methoxy-6-methylphenyl)phosphanylbenzo[b][1]benzazepine-11-carboxamide (PubChem CID 170258503) has the molecular formula C31H29N2O3P and a molecular weight of 508.56 g/mol. Its IUPAC name is N-bis(2-methoxy-6-methylphenyl)phosphanylbenzo[b][1]benzazepine-11-carboxamide.

Molecular Properties

Compound NameN-bis(2-methoxy-6-methylphenyl)phosphanylbenzo[b][1]benzazepine-11-carboxamide
PubChem CID170258503
Molecular FormulaC31H29N2O3P
Molecular Weight508.56 g/mol
Exact Mass508.19
IUPAC NameN-bis(2-methoxy-6-methylphenyl)phosphanylbenzo[b][1]benzazepine-11-carboxamide
SMILESCOc1cccc(C)c1P(NC(=O)N1c2ccccc2C=Cc2ccccc21)c1c(C)cccc1OC
InChIInChI=1S/C31H29N2O3P/c1-21-11-9-17-27(35-3)29(21)37(30-22(2)12-10-18-28(30)36-4)32-31(34)33-25-15-7-5-13-23(25)19-20-24-14-6-8-16-26(24)33/h5-20H,1-4H3,(H,32,34)
InChIKeyYHKZEYJZBLGKQL-UHFFFAOYSA-N
XLogP6.70
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.56
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-bis(2-methoxy-6-methylphenyl)phosphanylbenzo[b][1]benzazepine-11-carboxamide?
The IUPAC name of N-bis(2-methoxy-6-methylphenyl)phosphanylbenzo[b][1]benzazepine-11-carboxamide (CID 170258503) is N-bis(2-methoxy-6-methylphenyl)phosphanylbenzo[b][1]benzazepine-11-carboxamide.
What is the SMILES notation for N-bis(2-methoxy-6-methylphenyl)phosphanylbenzo[b][1]benzazepine-11-carboxamide?
The canonical SMILES for N-bis(2-methoxy-6-methylphenyl)phosphanylbenzo[b][1]benzazepine-11-carboxamide is COc1cccc(C)c1P(NC(=O)N1c2ccccc2C=Cc2ccccc21)c1c(C)cccc1OC.
What is the InChIKey of N-bis(2-methoxy-6-methylphenyl)phosphanylbenzo[b][1]benzazepine-11-carboxamide?
The InChIKey is YHKZEYJZBLGKQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N2O3P/c1-21-11-9-17-27(35-3)29(21)37(30-22(2)12-10-18-28(30)36-4)32-31(34)33-25-15-7-5-13-23(25)19-20-24-14-6-8-16-26(24)33/h5-20H,1-4H3,(H,32,34).
What are the key properties of N-bis(2-methoxy-6-methylphenyl)phosphanylbenzo[b][1]benzazepine-11-carboxamide?
N-bis(2-methoxy-6-methylphenyl)phosphanylbenzo[b][1]benzazepine-11-carboxamide has a molecular weight of 508.56 g/mol, XLogP of 6.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-bis(2-methoxy-6-methylphenyl)phosphanylbenzo[b][1]benzazepine-11-carboxamide is sourced from PubChem (CID 170258503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).