N,N-diphenyl-4-(1,3,6-trimethylbenzo[l]pyren-8-yl)aniline

C41H31N — CID 118581731

IUPACN,N-diphenyl-4-(1,3,6-trimethylbenzo[l]pyren-8-yl)aniline
SMILESCc1cc(C)c2c3ccccc3c3c(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)cc(C)c4ccc1c2c43
InChIInChI=1S/C41H31N/c1-26-24-28(3)38-35-16-10-11-17-36(35)39-37(25-27(2)34-23-22-33(26)40(38)41(34)39)29-18-20-32(21-19-29)42(30-12-6-4-7-13-30)31-14-8-5-9-15-31/h4-25H,1-3H3
InChIKeyZFONEIYURIPUJF-UHFFFAOYSA-N
MW537.71 g/mol
LogP11.80
Rot. Bonds4

About N,N-diphenyl-4-(1,3,6-trimethylbenzo[l]pyren-8-yl)aniline

N,N-diphenyl-4-(1,3,6-trimethylbenzo[l]pyren-8-yl)aniline (PubChem CID 118581731) has the molecular formula C41H31N and a molecular weight of 537.71 g/mol. Its IUPAC name is N,N-diphenyl-4-(1,3,6-trimethylbenzo[l]pyren-8-yl)aniline.

Molecular Properties

Compound NameN,N-diphenyl-4-(1,3,6-trimethylbenzo[l]pyren-8-yl)aniline
PubChem CID118581731
Molecular FormulaC41H31N
Molecular Weight537.71 g/mol
Exact Mass537.25
IUPAC NameN,N-diphenyl-4-(1,3,6-trimethylbenzo[l]pyren-8-yl)aniline
SMILESCc1cc(C)c2c3ccccc3c3c(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)cc(C)c4ccc1c2c43
InChIInChI=1S/C41H31N/c1-26-24-28(3)38-35-16-10-11-17-36(35)39-37(25-27(2)34-23-22-33(26)40(38)41(34)39)29-18-20-32(21-19-29)42(30-12-6-4-7-13-30)31-14-8-5-9-15-31/h4-25H,1-3H3
InChIKeyZFONEIYURIPUJF-UHFFFAOYSA-N
XLogP11.80
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.71
LogP ≤ 511.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze N,N-diphenyl-4-(1,3,6-trimethylbenzo[l]pyren-8-yl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,6-dimethyl-3-N,8-N-diphenyl-3-N,8-N-bis(4-phenylphenyl)benzo[e]pyrene-3,8-diamine
CID 118581624
3,8-dimethyl-N,N-diphenyl-6-[4-(N-phenylanilino)phenyl]pyren-1-amine
CID 118516665
N,N-diphenyl-4-[4-[11-[4-[4-(N-phenylanilino)phenyl]phenyl]chrysen-5-yl]phenyl]aniline
CID 59987791
4-[8-(4-methylphenyl)-5,7-diphenyltriphenylen-2-yl]-N,N-diphenylaniline
CID 59308621
N,N-diphenyl-4-(3,4,7-triphenyltriphenylen-1-yl)aniline
CID 59308653
N-(4-phenanthren-9-ylphenyl)-N-phenyltriphenylen-2-amine
CID 155304063
4-[4,5-diphenyl-2-[4-(N-phenylanilino)phenyl]phenyl]-N,N-diphenylaniline
CID 58943769
2-N,6-N-bis(4-methylphenyl)-2-N,6-N-diphenyltriphenylene-2,6-diamine
CID 20733869
4-(7-phenanthren-9-yl-2,4-diphenyltriphenylen-1-yl)-N,N-diphenylaniline
CID 59308354
2-N,7-N-bis(4-methylphenyl)-2-N,7-N-bis[4-[4-(N-phenylanilino)phenyl]phenyl]phenanthrene-2,7-diamine
CID 59754908
N-[4-[3-tert-butyl-12-[4-(N-(4-phenylphenyl)anilino)phenyl]chrysen-6-yl]phenyl]-N,4-diphenylaniline
CID 59413670
N-(4-methoxyphenyl)-N-(4-methylphenyl)-5,6,8-triphenyltriphenylen-2-amine
CID 59308060

Frequently Asked Questions

What is the IUPAC name of N,N-diphenyl-4-(1,3,6-trimethylbenzo[l]pyren-8-yl)aniline?
The IUPAC name of N,N-diphenyl-4-(1,3,6-trimethylbenzo[l]pyren-8-yl)aniline (CID 118581731) is N,N-diphenyl-4-(1,3,6-trimethylbenzo[l]pyren-8-yl)aniline.
What is the SMILES notation for N,N-diphenyl-4-(1,3,6-trimethylbenzo[l]pyren-8-yl)aniline?
The canonical SMILES for N,N-diphenyl-4-(1,3,6-trimethylbenzo[l]pyren-8-yl)aniline is Cc1cc(C)c2c3ccccc3c3c(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)cc(C)c4ccc1c2c43.
What is the InChIKey of N,N-diphenyl-4-(1,3,6-trimethylbenzo[l]pyren-8-yl)aniline?
The InChIKey is ZFONEIYURIPUJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H31N/c1-26-24-28(3)38-35-16-10-11-17-36(35)39-37(25-27(2)34-23-22-33(26)40(38)41(34)39)29-18-20-32(21-19-29)42(30-12-6-4-7-13-30)31-14-8-5-9-15-31/h4-25H,1-3H3.
What are the key properties of N,N-diphenyl-4-(1,3,6-trimethylbenzo[l]pyren-8-yl)aniline?
N,N-diphenyl-4-(1,3,6-trimethylbenzo[l]pyren-8-yl)aniline has a molecular weight of 537.71 g/mol, XLogP of 11.80, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diphenyl-4-(1,3,6-trimethylbenzo[l]pyren-8-yl)aniline is sourced from PubChem (CID 118581731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).