N'-[cyclohexa-1,5-dien-1-yl(phenyl)phosphanyl]-N-(2,6-dimethylphenyl)-1-(4-methylphenyl)methanediamine

C28H31N2P — CID 129291277

IUPACN'-[cyclohexa-1,5-dien-1-yl(phenyl)phosphanyl]-N-(2,6-dimethylphenyl)-1-(4-methylphenyl)methanediamine
SMILESCc1ccc(C(Nc2c(C)cccc2C)NP(C2=CCCC=C2)c2ccccc2)cc1
InChIInChI=1S/C28H31N2P/c1-21-17-19-24(20-18-21)28(29-27-22(2)11-10-12-23(27)3)30-31(25-13-6-4-7-14-25)26-15-8-5-9-16-26/h4,6-8,10-20,28-30H,5,9H2,1-3H3
InChIKeyIZPUKGQIFFEPAL-UHFFFAOYSA-N
MW426.54 g/mol
LogP7.27
Rot. Bonds7

About N'-[cyclohexa-1,5-dien-1-yl(phenyl)phosphanyl]-N-(2,6-dimethylphenyl)-1-(4-methylphenyl)methanediamine

N'-[cyclohexa-1,5-dien-1-yl(phenyl)phosphanyl]-N-(2,6-dimethylphenyl)-1-(4-methylphenyl)methanediamine (PubChem CID 129291277) has the molecular formula C28H31N2P and a molecular weight of 426.54 g/mol. Its IUPAC name is N'-[cyclohexa-1,5-dien-1-yl(phenyl)phosphanyl]-N-(2,6-dimethylphenyl)-1-(4-methylphenyl)methanediamine.

Molecular Properties

Compound NameN'-[cyclohexa-1,5-dien-1-yl(phenyl)phosphanyl]-N-(2,6-dimethylphenyl)-1-(4-methylphenyl)methanediamine
PubChem CID129291277
Molecular FormulaC28H31N2P
Molecular Weight426.54 g/mol
Exact Mass426.22
IUPAC NameN'-[cyclohexa-1,5-dien-1-yl(phenyl)phosphanyl]-N-(2,6-dimethylphenyl)-1-(4-methylphenyl)methanediamine
SMILESCc1ccc(C(Nc2c(C)cccc2C)NP(C2=CCCC=C2)c2ccccc2)cc1
InChIInChI=1S/C28H31N2P/c1-21-17-19-24(20-18-21)28(29-27-22(2)11-10-12-23(27)3)30-31(25-13-6-4-7-14-25)26-15-8-5-9-16-26/h4,6-8,10-20,28-30H,5,9H2,1-3H3
InChIKeyIZPUKGQIFFEPAL-UHFFFAOYSA-N
XLogP7.27
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.54
LogP ≤ 57.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[cyclohexa-1,5-dien-1-yl(phenyl)phosphanyl]-N-(2,6-dimethylphenyl)-1-(4-methylphenyl)methanediamine?
The IUPAC name of N'-[cyclohexa-1,5-dien-1-yl(phenyl)phosphanyl]-N-(2,6-dimethylphenyl)-1-(4-methylphenyl)methanediamine (CID 129291277) is N'-[cyclohexa-1,5-dien-1-yl(phenyl)phosphanyl]-N-(2,6-dimethylphenyl)-1-(4-methylphenyl)methanediamine.
What is the SMILES notation for N'-[cyclohexa-1,5-dien-1-yl(phenyl)phosphanyl]-N-(2,6-dimethylphenyl)-1-(4-methylphenyl)methanediamine?
The canonical SMILES for N'-[cyclohexa-1,5-dien-1-yl(phenyl)phosphanyl]-N-(2,6-dimethylphenyl)-1-(4-methylphenyl)methanediamine is Cc1ccc(C(Nc2c(C)cccc2C)NP(C2=CCCC=C2)c2ccccc2)cc1.
What is the InChIKey of N'-[cyclohexa-1,5-dien-1-yl(phenyl)phosphanyl]-N-(2,6-dimethylphenyl)-1-(4-methylphenyl)methanediamine?
The InChIKey is IZPUKGQIFFEPAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N2P/c1-21-17-19-24(20-18-21)28(29-27-22(2)11-10-12-23(27)3)30-31(25-13-6-4-7-14-25)26-15-8-5-9-16-26/h4,6-8,10-20,28-30H,5,9H2,1-3H3.
What are the key properties of N'-[cyclohexa-1,5-dien-1-yl(phenyl)phosphanyl]-N-(2,6-dimethylphenyl)-1-(4-methylphenyl)methanediamine?
N'-[cyclohexa-1,5-dien-1-yl(phenyl)phosphanyl]-N-(2,6-dimethylphenyl)-1-(4-methylphenyl)methanediamine has a molecular weight of 426.54 g/mol, XLogP of 7.27, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[cyclohexa-1,5-dien-1-yl(phenyl)phosphanyl]-N-(2,6-dimethylphenyl)-1-(4-methylphenyl)methanediamine is sourced from PubChem (CID 129291277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).