5-phenanthren-9-yl-2-phenyl-N-(2-phenylphenyl)-N-(4-phenylphenyl)aniline

C50H35N — CID 167235413

IUPAC5-phenanthren-9-yl-2-phenyl-N-(2-phenylphenyl)-N-(4-phenylphenyl)aniline
SMILESc1ccc(-c2ccc(N(c3ccccc3-c3ccccc3)c3cc(-c4cc5ccccc5c5ccccc45)ccc3-c3ccccc3)cc2)cc1
InChIInChI=1S/C50H35N/c1-4-16-36(17-5-1)37-28-31-42(32-29-37)51(49-27-15-14-24-44(49)38-18-6-2-7-19-38)50-35-41(30-33-45(50)39-20-8-3-9-21-39)48-34-40-22-10-11-23-43(40)46-25-12-13-26-47(46)48/h1-35H
InChIKeyVBEOWIOKPRFSTF-UHFFFAOYSA-N
MW649.84 g/mol
LogP14.13
Rot. Bonds7

About 5-phenanthren-9-yl-2-phenyl-N-(2-phenylphenyl)-N-(4-phenylphenyl)aniline

5-phenanthren-9-yl-2-phenyl-N-(2-phenylphenyl)-N-(4-phenylphenyl)aniline (PubChem CID 167235413) has the molecular formula C50H35N and a molecular weight of 649.84 g/mol. Its IUPAC name is 5-phenanthren-9-yl-2-phenyl-N-(2-phenylphenyl)-N-(4-phenylphenyl)aniline.

Molecular Properties

Compound Name5-phenanthren-9-yl-2-phenyl-N-(2-phenylphenyl)-N-(4-phenylphenyl)aniline
PubChem CID167235413
Molecular FormulaC50H35N
Molecular Weight649.84 g/mol
Exact Mass649.28
IUPAC Name5-phenanthren-9-yl-2-phenyl-N-(2-phenylphenyl)-N-(4-phenylphenyl)aniline
SMILESc1ccc(-c2ccc(N(c3ccccc3-c3ccccc3)c3cc(-c4cc5ccccc5c5ccccc45)ccc3-c3ccccc3)cc2)cc1
InChIInChI=1S/C50H35N/c1-4-16-36(17-5-1)37-28-31-42(32-29-37)51(49-27-15-14-24-44(49)38-18-6-2-7-19-38)50-35-41(30-33-45(50)39-20-8-3-9-21-39)48-34-40-22-10-11-23-43(40)46-25-12-13-26-47(46)48/h1-35H
InChIKeyVBEOWIOKPRFSTF-UHFFFAOYSA-N
XLogP14.13
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.84
LogP ≤ 514.13
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)-5-phenanthren-9-yl-N-(4-phenanthren-9-ylphenyl)-2-phenylaniline
CID 167234610
5-naphthalen-1-yl-N-(4-naphthalen-1-ylphenyl)-2-phenyl-N-(2-phenylphenyl)aniline
CID 167234762
N-(2,5-diphenylphenyl)-N-(4-phenylphenyl)phenanthren-9-amine
CID 164529185
2-phenanthren-3-yl-N-(4-phenanthren-9-ylphenyl)-N-[4-(2-phenylphenyl)phenyl]aniline
CID 142614538
N-(5-phenanthren-9-yl-2-phenylphenyl)-N-(2-phenylphenyl)dibenzothiophen-3-amine
CID 167235897
N-(4-phenanthren-9-ylphenyl)-N-[4-(1-phenylnaphthalen-2-yl)phenyl]-2-(4-phenylphenyl)aniline
CID 172527338
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-6-amine
CID 170135459
N-[4-(4-chrysen-6-ylphenyl)phenyl]-N-phenyl-2-(4-phenylphenyl)aniline
CID 170141173
N-(4-phenanthren-9-ylphenyl)-N-(2-phenylphenyl)chrysen-2-amine
CID 170136192
N-(4-chrysen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-2-phenylaniline
CID 170141965
N-(4-naphthalen-2-ylphenyl)-N-[4-(3-naphthalen-1-ylphenyl)phenyl]-5-phenanthren-9-yl-2-phenylaniline
CID 167234570

Frequently Asked Questions

What is the IUPAC name of 5-phenanthren-9-yl-2-phenyl-N-(2-phenylphenyl)-N-(4-phenylphenyl)aniline?
The IUPAC name of 5-phenanthren-9-yl-2-phenyl-N-(2-phenylphenyl)-N-(4-phenylphenyl)aniline (CID 167235413) is 5-phenanthren-9-yl-2-phenyl-N-(2-phenylphenyl)-N-(4-phenylphenyl)aniline.
What is the SMILES notation for 5-phenanthren-9-yl-2-phenyl-N-(2-phenylphenyl)-N-(4-phenylphenyl)aniline?
The canonical SMILES for 5-phenanthren-9-yl-2-phenyl-N-(2-phenylphenyl)-N-(4-phenylphenyl)aniline is c1ccc(-c2ccc(N(c3ccccc3-c3ccccc3)c3cc(-c4cc5ccccc5c5ccccc45)ccc3-c3ccccc3)cc2)cc1.
What is the InChIKey of 5-phenanthren-9-yl-2-phenyl-N-(2-phenylphenyl)-N-(4-phenylphenyl)aniline?
The InChIKey is VBEOWIOKPRFSTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H35N/c1-4-16-36(17-5-1)37-28-31-42(32-29-37)51(49-27-15-14-24-44(49)38-18-6-2-7-19-38)50-35-41(30-33-45(50)39-20-8-3-9-21-39)48-34-40-22-10-11-23-43(40)46-25-12-13-26-47(46)48/h1-35H.
What are the key properties of 5-phenanthren-9-yl-2-phenyl-N-(2-phenylphenyl)-N-(4-phenylphenyl)aniline?
5-phenanthren-9-yl-2-phenyl-N-(2-phenylphenyl)-N-(4-phenylphenyl)aniline has a molecular weight of 649.84 g/mol, XLogP of 14.13, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenanthren-9-yl-2-phenyl-N-(2-phenylphenyl)-N-(4-phenylphenyl)aniline is sourced from PubChem (CID 167235413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).