N-(4-chrysen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-2-phenylaniline

C56H37N — CID 170141965

IUPACN-(4-chrysen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-2-phenylaniline
SMILESc1ccc(-c2ccccc2N(c2ccc(-c3cc4ccccc4c4ccccc34)cc2)c2ccc(-c3cccc4c3ccc3c5ccccc5ccc43)cc2)cc1
InChIInChI=1S/C56H37N/c1-2-13-38(14-3-1)48-19-10-11-24-56(48)57(44-32-27-41(28-33-44)55-37-42-16-5-7-18-47(42)49-20-8-9-21-51(49)55)43-30-25-40(26-31-43)46-22-12-23-50-52(46)35-36-53-45-17-6-4-15-39(45)29-34-54(50)53/h1-37H
InChIKeyODMNFCFUJRCUNF-UHFFFAOYSA-N
MW723.92 g/mol
LogP15.92
Rot. Bonds6

About N-(4-chrysen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-2-phenylaniline

N-(4-chrysen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-2-phenylaniline (PubChem CID 170141965) has the molecular formula C56H37N and a molecular weight of 723.92 g/mol. Its IUPAC name is N-(4-chrysen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-2-phenylaniline.

Molecular Properties

Compound NameN-(4-chrysen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-2-phenylaniline
PubChem CID170141965
Molecular FormulaC56H37N
Molecular Weight723.92 g/mol
Exact Mass723.29
IUPAC NameN-(4-chrysen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-2-phenylaniline
SMILESc1ccc(-c2ccccc2N(c2ccc(-c3cc4ccccc4c4ccccc34)cc2)c2ccc(-c3cccc4c3ccc3c5ccccc5ccc43)cc2)cc1
InChIInChI=1S/C56H37N/c1-2-13-38(14-3-1)48-19-10-11-24-56(48)57(44-32-27-41(28-33-44)55-37-42-16-5-7-18-47(42)49-20-8-9-21-51(49)55)43-30-25-40(26-31-43)46-22-12-23-50-52(46)35-36-53-45-17-6-4-15-39(45)29-34-54(50)53/h1-37H
InChIKeyODMNFCFUJRCUNF-UHFFFAOYSA-N
XLogP15.92
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.92
LogP ≤ 515.92
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

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
2-phenanthren-3-yl-N-(4-phenanthren-9-ylphenyl)-N-[4-(2-phenylphenyl)phenyl]aniline
CID 142614538
N-(4-phenanthren-9-ylphenyl)-N-(2-phenylphenyl)chrysen-6-amine
CID 170135459
N-[4-(4-chrysen-6-ylphenyl)phenyl]-N-phenyl-2-(4-phenylphenyl)aniline
CID 170141173
N-(4-naphthalen-1-ylphenyl)-5-phenanthren-9-yl-N-(4-phenanthren-9-ylphenyl)-2-phenylaniline
CID 167234610
N-(4-phenanthren-9-ylphenyl)-N-[4-(1-phenylnaphthalen-2-yl)phenyl]-2-(4-phenylphenyl)aniline
CID 172527338
N-[4-(4-chrysen-6-ylphenyl)phenyl]-N-(3-phenylphenyl)-2-(4-phenylphenyl)aniline
CID 170141496
N-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-2,4-diphenylaniline
CID 163718769
2-chrysen-3-yl-N,N-bis(4-phenylphenyl)aniline
CID 170141194
N-(3-phenanthren-9-ylphenyl)-2-phenyl-N-[4-(1-phenylnaphthalen-2-yl)phenyl]aniline
CID 167266019
N-(4-chrysen-2-ylphenyl)-2-naphthalen-1-yl-N-(4-phenylphenyl)aniline
CID 170136262

Frequently Asked Questions

What is the IUPAC name of N-(4-chrysen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-2-phenylaniline?
The IUPAC name of N-(4-chrysen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-2-phenylaniline (CID 170141965) is N-(4-chrysen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-2-phenylaniline.
What is the SMILES notation for N-(4-chrysen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-2-phenylaniline?
The canonical SMILES for N-(4-chrysen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-2-phenylaniline is c1ccc(-c2ccccc2N(c2ccc(-c3cc4ccccc4c4ccccc34)cc2)c2ccc(-c3cccc4c3ccc3c5ccccc5ccc43)cc2)cc1.
What is the InChIKey of N-(4-chrysen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-2-phenylaniline?
The InChIKey is ODMNFCFUJRCUNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H37N/c1-2-13-38(14-3-1)48-19-10-11-24-56(48)57(44-32-27-41(28-33-44)55-37-42-16-5-7-18-47(42)49-20-8-9-21-51(49)55)43-30-25-40(26-31-43)46-22-12-23-50-52(46)35-36-53-45-17-6-4-15-39(45)29-34-54(50)53/h1-37H.
What are the key properties of N-(4-chrysen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-2-phenylaniline?
N-(4-chrysen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-2-phenylaniline has a molecular weight of 723.92 g/mol, XLogP of 15.92, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chrysen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-2-phenylaniline is sourced from PubChem (CID 170141965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).