3-naphthalen-1-yl-N-(3-phenanthren-9-ylphenyl)-N-phenylaniline

C42H29N — CID 166566666

IUPAC3-naphthalen-1-yl-N-(3-phenanthren-9-ylphenyl)-N-phenylaniline
SMILESc1ccc(N(c2cccc(-c3cccc4ccccc34)c2)c2cccc(-c3cc4ccccc4c4ccccc34)c2)cc1
InChIInChI=1S/C42H29N/c1-2-18-34(19-3-1)43(35-20-10-16-31(27-35)38-26-12-15-30-13-4-6-22-37(30)38)36-21-11-17-32(28-36)42-29-33-14-5-7-23-39(33)40-24-8-9-25-41(40)42/h1-29H
InChIKeyMIVJCMVIUHQLMC-UHFFFAOYSA-N
MW547.70 g/mol
LogP11.95
Rot. Bonds5

About 3-naphthalen-1-yl-N-(3-phenanthren-9-ylphenyl)-N-phenylaniline

3-naphthalen-1-yl-N-(3-phenanthren-9-ylphenyl)-N-phenylaniline (PubChem CID 166566666) has the molecular formula C42H29N and a molecular weight of 547.70 g/mol. Its IUPAC name is 3-naphthalen-1-yl-N-(3-phenanthren-9-ylphenyl)-N-phenylaniline.

Molecular Properties

Compound Name3-naphthalen-1-yl-N-(3-phenanthren-9-ylphenyl)-N-phenylaniline
PubChem CID166566666
Molecular FormulaC42H29N
Molecular Weight547.70 g/mol
Exact Mass547.23
IUPAC Name3-naphthalen-1-yl-N-(3-phenanthren-9-ylphenyl)-N-phenylaniline
SMILESc1ccc(N(c2cccc(-c3cccc4ccccc34)c2)c2cccc(-c3cc4ccccc4c4ccccc34)c2)cc1
InChIInChI=1S/C42H29N/c1-2-18-34(19-3-1)43(35-20-10-16-31(27-35)38-26-12-15-30-13-4-6-22-37(30)38)36-21-11-17-32(28-36)42-29-33-14-5-7-23-39(33)40-24-8-9-25-41(40)42/h1-29H
InChIKeyMIVJCMVIUHQLMC-UHFFFAOYSA-N
XLogP11.95
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.70
LogP ≤ 511.95
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-naphthalen-1-ylphenyl)-3-phenanthren-9-yl-N-(3-phenanthren-9-ylphenyl)aniline
CID 162481190
3-phenanthren-9-yl-N-(3-phenanthren-9-ylphenyl)-N-phenylaniline
CID 142614567
3-phenanthren-9-yl-N,N-bis(3-phenanthren-9-ylphenyl)aniline
CID 20735938
3-phenanthren-9-yl-N-(4-phenanthren-9-ylphenyl)-N-[4-(2-phenylphenyl)phenyl]aniline
CID 142614555
N-(3-naphthalen-1-ylphenyl)-N-phenyl-3-(3-phenylphenyl)aniline
CID 167323754
3-phenanthren-9-yl-N,N-bis(4-phenylphenyl)aniline;3-phenanthren-9-yl-N-phenyl-N-(4-phenylphenyl)aniline;N-(3-phenanthren-9-ylphenyl)-3-(3-phenylphenyl)-N-(4-phenylphenyl)aniline;3-phenanthren-9-yl-N-(4-phenylphenyl)-N-[4-(3-phenylphenyl)phenyl]aniline
CID 159059412
N-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-4-[2-[2-(2-phenylphenyl)phenyl]phenyl]aniline
CID 172501733
2,3,5,6-tetradeuterio-4-naphthalen-1-yl-N-(3-phenanthren-9-ylphenyl)-N-(4-phenanthren-9-ylphenyl)aniline
CID 171451836
3-naphthalen-1-yl-N-(4-phenanthren-2-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline
CID 167324009
3-naphthalen-2-yl-N-(3-phenanthren-9-ylphenyl)-N-phenylaniline
CID 166566627
N-(3-naphthalen-1-ylphenyl)-N-(3-phenanthren-9-ylphenyl)-2,4-diphenylaniline
CID 166566557
N-(3-phenanthren-9-ylphenyl)-2,6-diphenyl-N-(4-phenylphenyl)aniline
CID 177079964

Frequently Asked Questions

What is the IUPAC name of 3-naphthalen-1-yl-N-(3-phenanthren-9-ylphenyl)-N-phenylaniline?
The IUPAC name of 3-naphthalen-1-yl-N-(3-phenanthren-9-ylphenyl)-N-phenylaniline (CID 166566666) is 3-naphthalen-1-yl-N-(3-phenanthren-9-ylphenyl)-N-phenylaniline.
What is the SMILES notation for 3-naphthalen-1-yl-N-(3-phenanthren-9-ylphenyl)-N-phenylaniline?
The canonical SMILES for 3-naphthalen-1-yl-N-(3-phenanthren-9-ylphenyl)-N-phenylaniline is c1ccc(N(c2cccc(-c3cccc4ccccc34)c2)c2cccc(-c3cc4ccccc4c4ccccc34)c2)cc1.
What is the InChIKey of 3-naphthalen-1-yl-N-(3-phenanthren-9-ylphenyl)-N-phenylaniline?
The InChIKey is MIVJCMVIUHQLMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H29N/c1-2-18-34(19-3-1)43(35-20-10-16-31(27-35)38-26-12-15-30-13-4-6-22-37(30)38)36-21-11-17-32(28-36)42-29-33-14-5-7-23-39(33)40-24-8-9-25-41(40)42/h1-29H.
What are the key properties of 3-naphthalen-1-yl-N-(3-phenanthren-9-ylphenyl)-N-phenylaniline?
3-naphthalen-1-yl-N-(3-phenanthren-9-ylphenyl)-N-phenylaniline has a molecular weight of 547.70 g/mol, XLogP of 11.95, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-naphthalen-1-yl-N-(3-phenanthren-9-ylphenyl)-N-phenylaniline is sourced from PubChem (CID 166566666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).