N-[bis(diphenylphosphoryl)methyl]-2,6-dimethylaniline

C33H31NO2P2 — CID 11627991

IUPACN-[bis(diphenylphosphoryl)methyl]-2,6-dimethylaniline
SMILESCc1cccc(C)c1NC(P(=O)(c1ccccc1)c1ccccc1)P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H31NO2P2/c1-26-16-15-17-27(2)32(26)34-33(37(35,28-18-7-3-8-19-28)29-20-9-4-10-21-29)38(36,30-22-11-5-12-23-30)31-24-13-6-14-25-31/h3-25,33-34H,1-2H3
InChIKeyWIBYHFTTXUNCQP-UHFFFAOYSA-N
MW535.56 g/mol
LogP7.03
Rot. Bonds8

About N-[bis(diphenylphosphoryl)methyl]-2,6-dimethylaniline

N-[bis(diphenylphosphoryl)methyl]-2,6-dimethylaniline (PubChem CID 11627991) has the molecular formula C33H31NO2P2 and a molecular weight of 535.56 g/mol. Its IUPAC name is N-[bis(diphenylphosphoryl)methyl]-2,6-dimethylaniline.

Molecular Properties

Compound NameN-[bis(diphenylphosphoryl)methyl]-2,6-dimethylaniline
PubChem CID11627991
Molecular FormulaC33H31NO2P2
Molecular Weight535.56 g/mol
Exact Mass535.18
IUPAC NameN-[bis(diphenylphosphoryl)methyl]-2,6-dimethylaniline
SMILESCc1cccc(C)c1NC(P(=O)(c1ccccc1)c1ccccc1)P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H31NO2P2/c1-26-16-15-17-27(2)32(26)34-33(37(35,28-18-7-3-8-19-28)29-20-9-4-10-21-29)38(36,30-22-11-5-12-23-30)31-24-13-6-14-25-31/h3-25,33-34H,1-2H3
InChIKeyWIBYHFTTXUNCQP-UHFFFAOYSA-N
XLogP7.03
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.56
LogP ≤ 57.03
H-Bond Donors ≤ 51
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 N-[bis(diphenylphosphoryl)methyl]-2,6-dimethylaniline?
The IUPAC name of N-[bis(diphenylphosphoryl)methyl]-2,6-dimethylaniline (CID 11627991) is N-[bis(diphenylphosphoryl)methyl]-2,6-dimethylaniline.
What is the SMILES notation for N-[bis(diphenylphosphoryl)methyl]-2,6-dimethylaniline?
The canonical SMILES for N-[bis(diphenylphosphoryl)methyl]-2,6-dimethylaniline is Cc1cccc(C)c1NC(P(=O)(c1ccccc1)c1ccccc1)P(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of N-[bis(diphenylphosphoryl)methyl]-2,6-dimethylaniline?
The InChIKey is WIBYHFTTXUNCQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31NO2P2/c1-26-16-15-17-27(2)32(26)34-33(37(35,28-18-7-3-8-19-28)29-20-9-4-10-21-29)38(36,30-22-11-5-12-23-30)31-24-13-6-14-25-31/h3-25,33-34H,1-2H3.
What are the key properties of N-[bis(diphenylphosphoryl)methyl]-2,6-dimethylaniline?
N-[bis(diphenylphosphoryl)methyl]-2,6-dimethylaniline has a molecular weight of 535.56 g/mol, XLogP of 7.03, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[bis(diphenylphosphoryl)methyl]-2,6-dimethylaniline is sourced from PubChem (CID 11627991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).