2-chrysen-3-yl-N,N-bis(4-phenylphenyl)aniline

C48H33N — CID 170141194

IUPAC2-chrysen-3-yl-N,N-bis(4-phenylphenyl)aniline
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccccc3-c3ccc4ccc5c6ccccc6ccc5c4c3)cc2)cc1
InChIInChI=1S/C48H33N/c1-3-11-34(12-4-1)36-21-27-41(28-22-36)49(42-29-23-37(24-30-42)35-13-5-2-6-14-35)48-18-10-9-17-44(48)40-20-19-39-26-31-45-43-16-8-7-15-38(43)25-32-46(45)47(39)33-40/h1-33H
InChIKeyLPHSJLKIVMWOLO-UHFFFAOYSA-N
MW623.80 g/mol
LogP13.62
Rot. Bonds6

About 2-chrysen-3-yl-N,N-bis(4-phenylphenyl)aniline

2-chrysen-3-yl-N,N-bis(4-phenylphenyl)aniline (PubChem CID 170141194) has the molecular formula C48H33N and a molecular weight of 623.80 g/mol. Its IUPAC name is 2-chrysen-3-yl-N,N-bis(4-phenylphenyl)aniline.

Molecular Properties

Compound Name2-chrysen-3-yl-N,N-bis(4-phenylphenyl)aniline
PubChem CID170141194
Molecular FormulaC48H33N
Molecular Weight623.80 g/mol
Exact Mass623.26
IUPAC Name2-chrysen-3-yl-N,N-bis(4-phenylphenyl)aniline
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccccc3-c3ccc4ccc5c6ccccc6ccc5c4c3)cc2)cc1
InChIInChI=1S/C48H33N/c1-3-11-34(12-4-1)36-21-27-41(28-22-36)49(42-29-23-37(24-30-42)35-13-5-2-6-14-35)48-18-10-9-17-44(48)40-20-19-39-26-31-45-43-16-8-7-15-38(43)25-32-46(45)47(39)33-40/h1-33H
InChIKeyLPHSJLKIVMWOLO-UHFFFAOYSA-N
XLogP13.62
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.80
LogP ≤ 513.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-phenanthren-3-yl-N-(4-phenanthren-9-ylphenyl)-N-[4-(2-phenylphenyl)phenyl]aniline
CID 142614538
2-(4-chrysen-3-ylphenyl)-N-(4-naphthalen-2-ylphenyl)-N-phenylaniline
CID 170675794
N-[4-(4-chrysen-6-ylphenyl)phenyl]-N-phenyl-2-(4-phenylphenyl)aniline
CID 170141173
2-(6-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-N,N-bis(4-phenylphenyl)aniline
CID 177100332
N-[4-(3-chrysen-1-ylphenyl)phenyl]-N-(4-phenanthren-9-ylphenyl)-2-phenylaniline
CID 170142122
N-(4-phenanthren-9-ylphenyl)-N-(2-phenylphenyl)chrysen-2-amine
CID 170136192
N-(4-chrysen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-2-phenylaniline
CID 170141965
N-(4-chrysen-3-ylphenyl)-2-naphthalen-1-yl-N,4-diphenylaniline
CID 170141031
N-(4-chrysen-2-ylphenyl)-2-naphthalen-1-yl-N-(4-phenylphenyl)aniline
CID 170136262
N-(4-chrysen-3-ylphenyl)-4-phenyl-N-(4-phenylphenyl)aniline
CID 170135838
N-[4-(4-chrysen-6-ylphenyl)phenyl]-N-(3-phenylphenyl)-2-(4-phenylphenyl)aniline
CID 170141496
N-(4-chrysen-2-ylphenyl)-N-(2-phenylphenyl)phenanthren-9-amine
CID 170136320

Frequently Asked Questions

What is the IUPAC name of 2-chrysen-3-yl-N,N-bis(4-phenylphenyl)aniline?
The IUPAC name of 2-chrysen-3-yl-N,N-bis(4-phenylphenyl)aniline (CID 170141194) is 2-chrysen-3-yl-N,N-bis(4-phenylphenyl)aniline.
What is the SMILES notation for 2-chrysen-3-yl-N,N-bis(4-phenylphenyl)aniline?
The canonical SMILES for 2-chrysen-3-yl-N,N-bis(4-phenylphenyl)aniline is c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccccc3-c3ccc4ccc5c6ccccc6ccc5c4c3)cc2)cc1.
What is the InChIKey of 2-chrysen-3-yl-N,N-bis(4-phenylphenyl)aniline?
The InChIKey is LPHSJLKIVMWOLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H33N/c1-3-11-34(12-4-1)36-21-27-41(28-22-36)49(42-29-23-37(24-30-42)35-13-5-2-6-14-35)48-18-10-9-17-44(48)40-20-19-39-26-31-45-43-16-8-7-15-38(43)25-32-46(45)47(39)33-40/h1-33H.
What are the key properties of 2-chrysen-3-yl-N,N-bis(4-phenylphenyl)aniline?
2-chrysen-3-yl-N,N-bis(4-phenylphenyl)aniline has a molecular weight of 623.80 g/mol, XLogP of 13.62, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chrysen-3-yl-N,N-bis(4-phenylphenyl)aniline is sourced from PubChem (CID 170141194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).