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

C46H31N — CID 142614567

IUPAC3-phenanthren-9-yl-N-(3-phenanthren-9-ylphenyl)-N-phenylaniline
SMILESc1ccc(N(c2cccc(-c3cc4ccccc4c4ccccc34)c2)c2cccc(-c3cc4ccccc4c4ccccc34)c2)cc1
InChIInChI=1S/C46H31N/c1-2-18-36(19-3-1)47(37-20-12-16-32(28-37)45-30-34-14-4-6-22-39(34)41-24-8-10-26-43(41)45)38-21-13-17-33(29-38)46-31-35-15-5-7-23-40(35)42-25-9-11-27-44(42)46/h1-31H
InChIKeyGEGYNKNMNSFVCH-UHFFFAOYSA-N
MW597.76 g/mol
LogP13.10
Rot. Bonds5

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

3-phenanthren-9-yl-N-(3-phenanthren-9-ylphenyl)-N-phenylaniline (PubChem CID 142614567) has the molecular formula C46H31N and a molecular weight of 597.76 g/mol. Its IUPAC name is 3-phenanthren-9-yl-N-(3-phenanthren-9-ylphenyl)-N-phenylaniline.

Molecular Properties

Compound Name3-phenanthren-9-yl-N-(3-phenanthren-9-ylphenyl)-N-phenylaniline
PubChem CID142614567
Molecular FormulaC46H31N
Molecular Weight597.76 g/mol
Exact Mass597.25
IUPAC Name3-phenanthren-9-yl-N-(3-phenanthren-9-ylphenyl)-N-phenylaniline
SMILESc1ccc(N(c2cccc(-c3cc4ccccc4c4ccccc34)c2)c2cccc(-c3cc4ccccc4c4ccccc34)c2)cc1
InChIInChI=1S/C46H31N/c1-2-18-36(19-3-1)47(37-20-12-16-32(28-37)45-30-34-14-4-6-22-39(34)41-24-8-10-26-43(41)45)38-21-13-17-33(29-38)46-31-35-15-5-7-23-40(35)42-25-9-11-27-44(42)46/h1-31H
InChIKeyGEGYNKNMNSFVCH-UHFFFAOYSA-N
XLogP13.10
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.76
LogP ≤ 513.10
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

3-phenanthren-9-yl-N,N-bis(3-phenanthren-9-ylphenyl)aniline
CID 20735938
3-naphthalen-1-yl-N-(3-phenanthren-9-ylphenyl)-N-phenylaniline
CID 166566666
3-phenanthren-9-yl-N-(4-phenanthren-9-ylphenyl)-N-[4-(2-phenylphenyl)phenyl]aniline
CID 142614555
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
3-naphthalen-2-yl-N-(3-phenanthren-9-ylphenyl)-N-phenylaniline
CID 166566627
N,N-bis(3-phenanthren-9-ylphenyl)-3,4-diphenylaniline
CID 142614676
N-(4-naphthalen-1-ylphenyl)-3-phenanthren-9-yl-N-(3-phenanthren-9-ylphenyl)aniline
CID 162481190
N-(3-phenanthren-9-ylphenyl)-2,6-diphenyl-N-(4-phenylphenyl)aniline
CID 177079964
3-(3,4-diphenylphenyl)-N-(4-phenanthren-9-ylphenyl)-N-phenylaniline
CID 164832159
N-(3-chrysen-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-3-phenylaniline
CID 170141257
2,3,5,6-tetradeuterio-N-(3-phenanthren-9-ylphenyl)-4-phenyl-N-(2,3,5,6-tetradeuterio-4-phenanthren-9-ylphenyl)aniline
CID 171451704
N-(4-phenanthren-9-ylphenyl)-N-[4-(3-phenanthren-9-ylphenyl)phenyl]-4-(4-phenylphenyl)aniline
CID 166956539

Frequently Asked Questions

What is the IUPAC name of 3-phenanthren-9-yl-N-(3-phenanthren-9-ylphenyl)-N-phenylaniline?
The IUPAC name of 3-phenanthren-9-yl-N-(3-phenanthren-9-ylphenyl)-N-phenylaniline (CID 142614567) is 3-phenanthren-9-yl-N-(3-phenanthren-9-ylphenyl)-N-phenylaniline.
What is the SMILES notation for 3-phenanthren-9-yl-N-(3-phenanthren-9-ylphenyl)-N-phenylaniline?
The canonical SMILES for 3-phenanthren-9-yl-N-(3-phenanthren-9-ylphenyl)-N-phenylaniline is c1ccc(N(c2cccc(-c3cc4ccccc4c4ccccc34)c2)c2cccc(-c3cc4ccccc4c4ccccc34)c2)cc1.
What is the InChIKey of 3-phenanthren-9-yl-N-(3-phenanthren-9-ylphenyl)-N-phenylaniline?
The InChIKey is GEGYNKNMNSFVCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H31N/c1-2-18-36(19-3-1)47(37-20-12-16-32(28-37)45-30-34-14-4-6-22-39(34)41-24-8-10-26-43(41)45)38-21-13-17-33(29-38)46-31-35-15-5-7-23-40(35)42-25-9-11-27-44(42)46/h1-31H.
What are the key properties of 3-phenanthren-9-yl-N-(3-phenanthren-9-ylphenyl)-N-phenylaniline?
3-phenanthren-9-yl-N-(3-phenanthren-9-ylphenyl)-N-phenylaniline has a molecular weight of 597.76 g/mol, XLogP of 13.10, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenanthren-9-yl-N-(3-phenanthren-9-ylphenyl)-N-phenylaniline is sourced from PubChem (CID 142614567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).