N-(4-cyclohexa-1,5-dien-1-ylphenyl)-1,2,3-triphenyl-N-(4-phenylphenyl)-1,3,2-benzodiazaphosphol-5-amine

C48H38N3P — CID 142351598

IUPACN-(4-cyclohexa-1,5-dien-1-ylphenyl)-1,2,3-triphenyl-N-(4-phenylphenyl)-1,3,2-benzodiazaphosphol-5-amine
SMILESC1=CC(c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc4c(c3)N(c3ccccc3)P(c3ccccc3)N4c3ccccc3)cc2)=CCC1
InChIInChI=1S/C48H38N3P/c1-6-16-37(17-7-1)39-26-30-41(31-27-39)49(42-32-28-40(29-33-42)38-18-8-2-9-19-38)45-34-35-47-48(36-45)51(44-22-12-4-13-23-44)52(46-24-14-5-15-25-46)50(47)43-20-10-3-11-21-43/h1,3-8,10-36H,2,9H2
InChIKeyJVYQOQWRLQAWGY-UHFFFAOYSA-N
MW687.83 g/mol
LogP13.48
Rot. Bonds8

About N-(4-cyclohexa-1,5-dien-1-ylphenyl)-1,2,3-triphenyl-N-(4-phenylphenyl)-1,3,2-benzodiazaphosphol-5-amine

N-(4-cyclohexa-1,5-dien-1-ylphenyl)-1,2,3-triphenyl-N-(4-phenylphenyl)-1,3,2-benzodiazaphosphol-5-amine (PubChem CID 142351598) has the molecular formula C48H38N3P and a molecular weight of 687.83 g/mol. Its IUPAC name is N-(4-cyclohexa-1,5-dien-1-ylphenyl)-1,2,3-triphenyl-N-(4-phenylphenyl)-1,3,2-benzodiazaphosphol-5-amine.

Molecular Properties

Compound NameN-(4-cyclohexa-1,5-dien-1-ylphenyl)-1,2,3-triphenyl-N-(4-phenylphenyl)-1,3,2-benzodiazaphosphol-5-amine
PubChem CID142351598
Molecular FormulaC48H38N3P
Molecular Weight687.83 g/mol
Exact Mass687.28
IUPAC NameN-(4-cyclohexa-1,5-dien-1-ylphenyl)-1,2,3-triphenyl-N-(4-phenylphenyl)-1,3,2-benzodiazaphosphol-5-amine
SMILESC1=CC(c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc4c(c3)N(c3ccccc3)P(c3ccccc3)N4c3ccccc3)cc2)=CCC1
InChIInChI=1S/C48H38N3P/c1-6-16-37(17-7-1)39-26-30-41(31-27-39)49(42-32-28-40(29-33-42)38-18-8-2-9-19-38)45-34-35-47-48(36-45)51(44-22-12-4-13-23-44)52(46-24-14-5-15-25-46)50(47)43-20-10-3-11-21-43/h1,3-8,10-36H,2,9H2
InChIKeyJVYQOQWRLQAWGY-UHFFFAOYSA-N
XLogP13.48
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.83
LogP ≤ 513.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-cyclohexa-1,5-dien-1-ylphenyl)-4-methyl-N-(4-phenylphenyl)aniline
CID 129111085
4-(4-cyclohexa-1,5-dien-1-ylphenyl)-3-phenyl-N,N-bis[3-phenyl-4-(4-phenylphenyl)phenyl]aniline
CID 166990153
4-cyclohexa-1,5-dien-1-yl-N-[4-(3-phenylnaphthalen-1-yl)phenyl]-N-(4-phenylphenyl)aniline
CID 175611148
4-[2-[4-(N-(4-cyclohexa-1,5-dien-1-ylphenyl)anilino)phenyl]phenyl]-N,3-diphenyl-N-(4-phenylphenyl)aniline
CID 155393010
1-N,3-N-bis(4-tert-butylphenyl)-3-N-(4-cyclohexa-1,5-dien-1-ylphenyl)-1-N-(4-phenylphenyl)benzene-1,3-diamine
CID 123682396
N-[4-(4-cyclohexa-1,5-dien-1-ylphenyl)phenyl]-3-phenyl-N-[3-(5-phenylbenzo[b]carbazol-1-yl)phenyl]aniline
CID 166659661
N-(4-cyclohexa-1,5-dien-1-ylphenyl)-N-(4-phenylphenyl)-3-[9-[3-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]fluoren-9-yl]aniline
CID 145084846
N-[4-[4-[4-cyclohexa-1,5-dien-1-yl-N-(7,9-dihydro-6H-fluoren-3-yl)anilino]phenyl]phenyl]-N-(4-phenylphenyl)-9H-fluoren-3-amine
CID 138495108
N-[4-[4-[2-(2-cyclohexa-1,5-dien-1-yl-6-phenylcarbazol-9-yl)phenyl]phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 166876411
cyclohexa-1,5-dien-1-ylbenzene;methane
CID 156791104
N-[4-(4-cyclohexa-1,5-dien-1-ylphenyl)phenyl]-3-phenyl-4-(1-phenyl-3a,7a-dihydroindol-4-yl)-N-(4-phenylphenyl)aniline
CID 155416763
N-[4-[4-(3-cyclohexa-1,5-dien-1-yl-N-(3-phenylphenyl)anilino)phenyl]phenyl]-N,3-dimethylaniline
CID 143685243

Frequently Asked Questions

What is the IUPAC name of N-(4-cyclohexa-1,5-dien-1-ylphenyl)-1,2,3-triphenyl-N-(4-phenylphenyl)-1,3,2-benzodiazaphosphol-5-amine?
The IUPAC name of N-(4-cyclohexa-1,5-dien-1-ylphenyl)-1,2,3-triphenyl-N-(4-phenylphenyl)-1,3,2-benzodiazaphosphol-5-amine (CID 142351598) is N-(4-cyclohexa-1,5-dien-1-ylphenyl)-1,2,3-triphenyl-N-(4-phenylphenyl)-1,3,2-benzodiazaphosphol-5-amine.
What is the SMILES notation for N-(4-cyclohexa-1,5-dien-1-ylphenyl)-1,2,3-triphenyl-N-(4-phenylphenyl)-1,3,2-benzodiazaphosphol-5-amine?
The canonical SMILES for N-(4-cyclohexa-1,5-dien-1-ylphenyl)-1,2,3-triphenyl-N-(4-phenylphenyl)-1,3,2-benzodiazaphosphol-5-amine is C1=CC(c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc4c(c3)N(c3ccccc3)P(c3ccccc3)N4c3ccccc3)cc2)=CCC1.
What is the InChIKey of N-(4-cyclohexa-1,5-dien-1-ylphenyl)-1,2,3-triphenyl-N-(4-phenylphenyl)-1,3,2-benzodiazaphosphol-5-amine?
The InChIKey is JVYQOQWRLQAWGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H38N3P/c1-6-16-37(17-7-1)39-26-30-41(31-27-39)49(42-32-28-40(29-33-42)38-18-8-2-9-19-38)45-34-35-47-48(36-45)51(44-22-12-4-13-23-44)52(46-24-14-5-15-25-46)50(47)43-20-10-3-11-21-43/h1,3-8,10-36H,2,9H2.
What are the key properties of N-(4-cyclohexa-1,5-dien-1-ylphenyl)-1,2,3-triphenyl-N-(4-phenylphenyl)-1,3,2-benzodiazaphosphol-5-amine?
N-(4-cyclohexa-1,5-dien-1-ylphenyl)-1,2,3-triphenyl-N-(4-phenylphenyl)-1,3,2-benzodiazaphosphol-5-amine has a molecular weight of 687.83 g/mol, XLogP of 13.48, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyclohexa-1,5-dien-1-ylphenyl)-1,2,3-triphenyl-N-(4-phenylphenyl)-1,3,2-benzodiazaphosphol-5-amine is sourced from PubChem (CID 142351598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).