4-[4-(dimethylamino)-2-diphenylphosphanyl-6-methylphenyl]-3-diphenylphosphanyl-N,N,5-trimethylaniline

C42H42N2P2 — CID 14113209

IUPAC4-[4-(dimethylamino)-2-diphenylphosphanyl-6-methylphenyl]-3-diphenylphosphanyl-N,N,5-trimethylaniline
SMILESCc1cc(N(C)C)cc(P(c2ccccc2)c2ccccc2)c1-c1c(C)cc(N(C)C)cc1P(c1ccccc1)c1ccccc1
InChIInChI=1S/C42H42N2P2/c1-31-27-33(43(3)4)29-39(45(35-19-11-7-12-20-35)36-21-13-8-14-22-36)41(31)42-32(2)28-34(44(5)6)30-40(42)46(37-23-15-9-16-24-37)38-25-17-10-18-26-38/h7-30H,1-6H3
InChIKeyNGPJMZBMZXQOTD-UHFFFAOYSA-N
MW636.76 g/mol
LogP7.62
Rot. Bonds9

About 4-[4-(dimethylamino)-2-diphenylphosphanyl-6-methylphenyl]-3-diphenylphosphanyl-N,N,5-trimethylaniline

4-[4-(dimethylamino)-2-diphenylphosphanyl-6-methylphenyl]-3-diphenylphosphanyl-N,N,5-trimethylaniline (PubChem CID 14113209) has the molecular formula C42H42N2P2 and a molecular weight of 636.76 g/mol. Its IUPAC name is 4-[4-(dimethylamino)-2-diphenylphosphanyl-6-methylphenyl]-3-diphenylphosphanyl-N,N,5-trimethylaniline.

Molecular Properties

Compound Name4-[4-(dimethylamino)-2-diphenylphosphanyl-6-methylphenyl]-3-diphenylphosphanyl-N,N,5-trimethylaniline
PubChem CID14113209
Molecular FormulaC42H42N2P2
Molecular Weight636.76 g/mol
Exact Mass636.28
IUPAC Name4-[4-(dimethylamino)-2-diphenylphosphanyl-6-methylphenyl]-3-diphenylphosphanyl-N,N,5-trimethylaniline
SMILESCc1cc(N(C)C)cc(P(c2ccccc2)c2ccccc2)c1-c1c(C)cc(N(C)C)cc1P(c1ccccc1)c1ccccc1
InChIInChI=1S/C42H42N2P2/c1-31-27-33(43(3)4)29-39(45(35-19-11-7-12-20-35)36-21-13-8-14-22-36)41(31)42-32(2)28-34(44(5)6)30-40(42)46(37-23-15-9-16-24-37)38-25-17-10-18-26-38/h7-30H,1-6H3
InChIKeyNGPJMZBMZXQOTD-UHFFFAOYSA-N
XLogP7.62
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.76
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(dimethylamino)-2-diphenylphosphanyl-6-methylphenyl]-3-diphenylphosphanyl-N,N,5-trimethylaniline?
The IUPAC name of 4-[4-(dimethylamino)-2-diphenylphosphanyl-6-methylphenyl]-3-diphenylphosphanyl-N,N,5-trimethylaniline (CID 14113209) is 4-[4-(dimethylamino)-2-diphenylphosphanyl-6-methylphenyl]-3-diphenylphosphanyl-N,N,5-trimethylaniline.
What is the SMILES notation for 4-[4-(dimethylamino)-2-diphenylphosphanyl-6-methylphenyl]-3-diphenylphosphanyl-N,N,5-trimethylaniline?
The canonical SMILES for 4-[4-(dimethylamino)-2-diphenylphosphanyl-6-methylphenyl]-3-diphenylphosphanyl-N,N,5-trimethylaniline is Cc1cc(N(C)C)cc(P(c2ccccc2)c2ccccc2)c1-c1c(C)cc(N(C)C)cc1P(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-[4-(dimethylamino)-2-diphenylphosphanyl-6-methylphenyl]-3-diphenylphosphanyl-N,N,5-trimethylaniline?
The InChIKey is NGPJMZBMZXQOTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42N2P2/c1-31-27-33(43(3)4)29-39(45(35-19-11-7-12-20-35)36-21-13-8-14-22-36)41(31)42-32(2)28-34(44(5)6)30-40(42)46(37-23-15-9-16-24-37)38-25-17-10-18-26-38/h7-30H,1-6H3.
What are the key properties of 4-[4-(dimethylamino)-2-diphenylphosphanyl-6-methylphenyl]-3-diphenylphosphanyl-N,N,5-trimethylaniline?
4-[4-(dimethylamino)-2-diphenylphosphanyl-6-methylphenyl]-3-diphenylphosphanyl-N,N,5-trimethylaniline has a molecular weight of 636.76 g/mol, XLogP of 7.62, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(dimethylamino)-2-diphenylphosphanyl-6-methylphenyl]-3-diphenylphosphanyl-N,N,5-trimethylaniline is sourced from PubChem (CID 14113209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).