N-(4-chrysen-3-ylphenyl)-2-naphthalen-1-yl-N,4-diphenylaniline

C52H35N — CID 170141031

IUPACN-(4-chrysen-3-ylphenyl)-2-naphthalen-1-yl-N,4-diphenylaniline
SMILESc1ccc(-c2ccc(N(c3ccccc3)c3ccc(-c4ccc5ccc6c7ccccc7ccc6c5c4)cc3)c(-c3cccc4ccccc34)c2)cc1
InChIInChI=1S/C52H35N/c1-3-12-36(13-4-1)42-28-33-52(51(35-42)47-21-11-16-38-14-7-9-19-45(38)47)53(43-17-5-2-6-18-43)44-29-24-37(25-30-44)41-23-22-40-27-31-48-46-20-10-8-15-39(46)26-32-49(48)50(40)34-41/h1-35H
InChIKeyVZURLCICIWUFNV-UHFFFAOYSA-N
MW673.86 g/mol
LogP14.77
Rot. Bonds6

About N-(4-chrysen-3-ylphenyl)-2-naphthalen-1-yl-N,4-diphenylaniline

N-(4-chrysen-3-ylphenyl)-2-naphthalen-1-yl-N,4-diphenylaniline (PubChem CID 170141031) has the molecular formula C52H35N and a molecular weight of 673.86 g/mol. Its IUPAC name is N-(4-chrysen-3-ylphenyl)-2-naphthalen-1-yl-N,4-diphenylaniline.

Molecular Properties

Compound NameN-(4-chrysen-3-ylphenyl)-2-naphthalen-1-yl-N,4-diphenylaniline
PubChem CID170141031
Molecular FormulaC52H35N
Molecular Weight673.86 g/mol
Exact Mass673.28
IUPAC NameN-(4-chrysen-3-ylphenyl)-2-naphthalen-1-yl-N,4-diphenylaniline
SMILESc1ccc(-c2ccc(N(c3ccccc3)c3ccc(-c4ccc5ccc6c7ccccc7ccc6c5c4)cc3)c(-c3cccc4ccccc34)c2)cc1
InChIInChI=1S/C52H35N/c1-3-12-36(13-4-1)42-28-33-52(51(35-42)47-21-11-16-38-14-7-9-19-45(38)47)53(43-17-5-2-6-18-43)44-29-24-37(25-30-44)41-23-22-40-27-31-48-46-20-10-8-15-39(46)26-32-49(48)50(40)34-41/h1-35H
InChIKeyVZURLCICIWUFNV-UHFFFAOYSA-N
XLogP14.77
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.86
LogP ≤ 514.77
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-chrysen-6-ylphenyl)-2-naphthalen-1-yl-N,4-diphenylaniline
CID 170140885
4-chrysen-3-yl-2-phenyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)aniline
CID 170140942
N-(4-chrysen-2-ylphenyl)-2-naphthalen-1-yl-N-(4-phenylphenyl)aniline
CID 170136262
4-chrysen-1-yl-N-(3-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]naphthalen-1-amine
CID 170142135
4-chrysen-3-yl-N-(4-naphthalen-2-ylphenyl)-2-phenyl-N-(3-phenylphenyl)aniline
CID 170140977
4-chrysen-3-yl-N-(4-naphthalen-1-ylphenyl)-N-phenylnaphthalen-1-amine
CID 170141734
4-phenanthren-2-yl-2-phenanthren-9-yl-N,N-bis(4-phenylphenyl)aniline
CID 170054686
2-chrysen-3-yl-N,N-bis(4-phenylphenyl)aniline
CID 170141194
N-(4-naphthalen-1-ylphenyl)-2,4-diphenyl-N-(4-phenylphenyl)aniline
CID 155123201
N-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-2,4-diphenylaniline
CID 163718769
2-(4-chrysen-3-ylphenyl)-N-(4-naphthalen-2-ylphenyl)-N-phenylaniline
CID 170675794
N-(2,4-diphenylphenyl)-N-phenylphenanthren-1-amine
CID 118369404

Frequently Asked Questions

What is the IUPAC name of N-(4-chrysen-3-ylphenyl)-2-naphthalen-1-yl-N,4-diphenylaniline?
The IUPAC name of N-(4-chrysen-3-ylphenyl)-2-naphthalen-1-yl-N,4-diphenylaniline (CID 170141031) is N-(4-chrysen-3-ylphenyl)-2-naphthalen-1-yl-N,4-diphenylaniline.
What is the SMILES notation for N-(4-chrysen-3-ylphenyl)-2-naphthalen-1-yl-N,4-diphenylaniline?
The canonical SMILES for N-(4-chrysen-3-ylphenyl)-2-naphthalen-1-yl-N,4-diphenylaniline is c1ccc(-c2ccc(N(c3ccccc3)c3ccc(-c4ccc5ccc6c7ccccc7ccc6c5c4)cc3)c(-c3cccc4ccccc34)c2)cc1.
What is the InChIKey of N-(4-chrysen-3-ylphenyl)-2-naphthalen-1-yl-N,4-diphenylaniline?
The InChIKey is VZURLCICIWUFNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H35N/c1-3-12-36(13-4-1)42-28-33-52(51(35-42)47-21-11-16-38-14-7-9-19-45(38)47)53(43-17-5-2-6-18-43)44-29-24-37(25-30-44)41-23-22-40-27-31-48-46-20-10-8-15-39(46)26-32-49(48)50(40)34-41/h1-35H.
What are the key properties of N-(4-chrysen-3-ylphenyl)-2-naphthalen-1-yl-N,4-diphenylaniline?
N-(4-chrysen-3-ylphenyl)-2-naphthalen-1-yl-N,4-diphenylaniline has a molecular weight of 673.86 g/mol, XLogP of 14.77, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chrysen-3-ylphenyl)-2-naphthalen-1-yl-N,4-diphenylaniline is sourced from PubChem (CID 170141031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).