N-[4-(4-chrysen-6-ylphenyl)phenyl]-N-phenyl-2-(4-phenylphenyl)aniline

C54H37N — CID 170141173

IUPACN-[4-(4-chrysen-6-ylphenyl)phenyl]-N-phenyl-2-(4-phenylphenyl)aniline
SMILESc1ccc(-c2ccc(-c3ccccc3N(c3ccccc3)c3ccc(-c4ccc(-c5cc6c7ccccc7ccc6c6ccccc56)cc4)cc3)cc2)cc1
InChIInChI=1S/C54H37N/c1-3-13-38(14-4-1)39-23-27-43(28-24-39)48-19-11-12-22-54(48)55(45-16-5-2-6-17-45)46-34-31-41(32-35-46)40-25-29-44(30-26-40)52-37-53-47-18-8-7-15-42(47)33-36-51(53)49-20-9-10-21-50(49)52/h1-37H
InChIKeySFOVEPMGILCPDF-UHFFFAOYSA-N
MW699.90 g/mol
LogP15.28
Rot. Bonds7

About N-[4-(4-chrysen-6-ylphenyl)phenyl]-N-phenyl-2-(4-phenylphenyl)aniline

N-[4-(4-chrysen-6-ylphenyl)phenyl]-N-phenyl-2-(4-phenylphenyl)aniline (PubChem CID 170141173) has the molecular formula C54H37N and a molecular weight of 699.90 g/mol. Its IUPAC name is N-[4-(4-chrysen-6-ylphenyl)phenyl]-N-phenyl-2-(4-phenylphenyl)aniline.

Molecular Properties

Compound NameN-[4-(4-chrysen-6-ylphenyl)phenyl]-N-phenyl-2-(4-phenylphenyl)aniline
PubChem CID170141173
Molecular FormulaC54H37N
Molecular Weight699.90 g/mol
Exact Mass699.29
IUPAC NameN-[4-(4-chrysen-6-ylphenyl)phenyl]-N-phenyl-2-(4-phenylphenyl)aniline
SMILESc1ccc(-c2ccc(-c3ccccc3N(c3ccccc3)c3ccc(-c4ccc(-c5cc6c7ccccc7ccc6c6ccccc56)cc4)cc3)cc2)cc1
InChIInChI=1S/C54H37N/c1-3-13-38(14-4-1)39-23-27-43(28-24-39)48-19-11-12-22-54(48)55(45-16-5-2-6-17-45)46-34-31-41(32-35-46)40-25-29-44(30-26-40)52-37-53-47-18-8-7-15-42(47)33-36-51(53)49-20-9-10-21-50(49)52/h1-37H
InChIKeySFOVEPMGILCPDF-UHFFFAOYSA-N
XLogP15.28
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.90
LogP ≤ 515.28
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-(4-chrysen-6-ylphenyl)phenyl]-N-(3-phenylphenyl)-2-(4-phenylphenyl)aniline
CID 170141496
N-(4-phenanthren-9-ylphenyl)-N-(2-phenylphenyl)chrysen-6-amine
CID 170135459
N-(4-chrysen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-2-phenylaniline
CID 170141965
N-(4-phenanthren-9-ylphenyl)-N-(2-phenylphenyl)chrysen-2-amine
CID 170136192
2-chrysen-3-yl-N,N-bis(4-phenylphenyl)aniline
CID 170141194
N-(4-chrysen-6-ylphenyl)-2-naphthalen-1-yl-N,4-diphenylaniline
CID 170140885
N-[4-(3-chrysen-1-ylphenyl)phenyl]-N-(4-phenanthren-9-ylphenyl)-2-phenylaniline
CID 170142122
2-(4-chrysen-3-ylphenyl)-N-(4-naphthalen-2-ylphenyl)-N-phenylaniline
CID 170675794
N-(4-chrysen-2-ylphenyl)-N-(2-phenylphenyl)phenanthren-9-amine
CID 170136320
2-phenanthren-3-yl-N-(4-phenanthren-9-ylphenyl)-N-[4-(2-phenylphenyl)phenyl]aniline
CID 142614538
N-[3-(3-chrysen-6-ylphenyl)phenyl]-N-(2-phenylphenyl)naphthalen-2-amine
CID 170141177
N-naphthalen-2-yl-N-[2-(4-phenylphenyl)phenyl]triphenylen-2-amine
CID 166845854

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chrysen-6-ylphenyl)phenyl]-N-phenyl-2-(4-phenylphenyl)aniline?
The IUPAC name of N-[4-(4-chrysen-6-ylphenyl)phenyl]-N-phenyl-2-(4-phenylphenyl)aniline (CID 170141173) is N-[4-(4-chrysen-6-ylphenyl)phenyl]-N-phenyl-2-(4-phenylphenyl)aniline.
What is the SMILES notation for N-[4-(4-chrysen-6-ylphenyl)phenyl]-N-phenyl-2-(4-phenylphenyl)aniline?
The canonical SMILES for N-[4-(4-chrysen-6-ylphenyl)phenyl]-N-phenyl-2-(4-phenylphenyl)aniline is c1ccc(-c2ccc(-c3ccccc3N(c3ccccc3)c3ccc(-c4ccc(-c5cc6c7ccccc7ccc6c6ccccc56)cc4)cc3)cc2)cc1.
What is the InChIKey of N-[4-(4-chrysen-6-ylphenyl)phenyl]-N-phenyl-2-(4-phenylphenyl)aniline?
The InChIKey is SFOVEPMGILCPDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H37N/c1-3-13-38(14-4-1)39-23-27-43(28-24-39)48-19-11-12-22-54(48)55(45-16-5-2-6-17-45)46-34-31-41(32-35-46)40-25-29-44(30-26-40)52-37-53-47-18-8-7-15-42(47)33-36-51(53)49-20-9-10-21-50(49)52/h1-37H.
What are the key properties of N-[4-(4-chrysen-6-ylphenyl)phenyl]-N-phenyl-2-(4-phenylphenyl)aniline?
N-[4-(4-chrysen-6-ylphenyl)phenyl]-N-phenyl-2-(4-phenylphenyl)aniline has a molecular weight of 699.90 g/mol, XLogP of 15.28, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chrysen-6-ylphenyl)phenyl]-N-phenyl-2-(4-phenylphenyl)aniline is sourced from PubChem (CID 170141173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).