4-phenanthren-9-yl-3-phenyl-N-[(1E,3E)-4-(4-phenylcyclohexa-1,5-dien-1-yl)hexa-1,3,5-trienyl]-N-(4-phenylphenyl)aniline

C56H43N — CID 158963626

IUPAC4-phenanthren-9-yl-3-phenyl-N-[(1E,3E)-4-(4-phenylcyclohexa-1,5-dien-1-yl)hexa-1,3,5-trienyl]-N-(4-phenylphenyl)aniline
SMILESC=C/C(=C\C=C\N(c1ccc(-c2ccccc2)cc1)c1ccc(-c2cc3ccccc3c3ccccc23)c(-c2ccccc2)c1)C1=CCC(c2ccccc2)C=C1
InChIInChI=1S/C56H43N/c1-2-41(44-28-30-45(31-29-44)42-17-6-3-7-18-42)24-16-38-57(49-34-32-46(33-35-49)43-19-8-4-9-20-43)50-36-37-54(55(40-50)47-21-10-5-11-22-47)56-39-48-23-12-13-25-51(48)52-26-14-15-27-53(52)56/h2-30,32-40,45H,1,31H2/b38-16+,41-24+
InChIKeyDAKQYNSPRPGZKA-PJNJGASRSA-N
MW729.97 g/mol
LogP15.43
Rot. Bonds10

About 4-phenanthren-9-yl-3-phenyl-N-[(1E,3E)-4-(4-phenylcyclohexa-1,5-dien-1-yl)hexa-1,3,5-trienyl]-N-(4-phenylphenyl)aniline

4-phenanthren-9-yl-3-phenyl-N-[(1E,3E)-4-(4-phenylcyclohexa-1,5-dien-1-yl)hexa-1,3,5-trienyl]-N-(4-phenylphenyl)aniline (PubChem CID 158963626) has the molecular formula C56H43N and a molecular weight of 729.97 g/mol. Its IUPAC name is 4-phenanthren-9-yl-3-phenyl-N-[(1E,3E)-4-(4-phenylcyclohexa-1,5-dien-1-yl)hexa-1,3,5-trienyl]-N-(4-phenylphenyl)aniline.

Molecular Properties

Compound Name4-phenanthren-9-yl-3-phenyl-N-[(1E,3E)-4-(4-phenylcyclohexa-1,5-dien-1-yl)hexa-1,3,5-trienyl]-N-(4-phenylphenyl)aniline
PubChem CID158963626
Molecular FormulaC56H43N
Molecular Weight729.97 g/mol
Exact Mass729.34
IUPAC Name4-phenanthren-9-yl-3-phenyl-N-[(1E,3E)-4-(4-phenylcyclohexa-1,5-dien-1-yl)hexa-1,3,5-trienyl]-N-(4-phenylphenyl)aniline
SMILESC=C/C(=C\C=C\N(c1ccc(-c2ccccc2)cc1)c1ccc(-c2cc3ccccc3c3ccccc23)c(-c2ccccc2)c1)C1=CCC(c2ccccc2)C=C1
InChIInChI=1S/C56H43N/c1-2-41(44-28-30-45(31-29-44)42-17-6-3-7-18-42)24-16-38-57(49-34-32-46(33-35-49)43-19-8-4-9-20-43)50-36-37-54(55(40-50)47-21-10-5-11-22-47)56-39-48-23-12-13-25-51(48)52-26-14-15-27-53(52)56/h2-30,32-40,45H,1,31H2/b38-16+,41-24+
InChIKeyDAKQYNSPRPGZKA-PJNJGASRSA-N
XLogP15.43
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.97
LogP ≤ 515.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 4-phenanthren-9-yl-3-phenyl-N-[(1E,3E)-4-(4-phenylcyclohexa-1,5-dien-1-yl)hexa-1,3,5-trienyl]-N-(4-phenylphenyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(1E,3E)-4-phenanthren-9-ylhexa-1,3,5-trienyl]-N-(4-phenanthren-9-ylphenyl)-9,9-diphenylfluoren-3-amine
CID 154935961
3-(7,8-dihydronaphthalen-2-yl)-N-[(3Z)-4-(3,3-dimethylinden-1-yl)buta-1,3-dien-2-yl]-4-phenyl-N-(4-phenylcyclohexa-1,5-dien-1-yl)aniline;3,4-diphenyl-N-[4-[(1E,3E)-4-phenylhexa-1,3,5-trienyl]phenyl]-N-(4-phenylphenyl)aniline;4-[(3E)-hexa-1,3,5-trien-3-yl]-N-(4-naphthalen-1-ylphenyl)-3-phenyl-N-(4-phenylphenyl)aniline;4-[(3E)-hexa-1,3,5-trien-3-yl]-N-(4-naphthalen-2-ylphenyl)-3-phenyl-N-(4-phenylphenyl)aniline;4-naphthalen-1-yl-3-phenyl-N-[(1E,3E)-4-(4-phenylcyclohexa-1,5-dien-1-yl)hexa-1,3,5-trienyl]-N-(4-phenylphenyl)aniline;4-naphthalen-2-yl-3-phenyl-N-[4-[(1E,3E)-4-phenylhexa-1,3,5-trienyl]phenyl]-N-(4-phenylphenyl)aniline
CID 160694840
N-[(2E,4Z)-hexa-2,4-dien-2-yl]-3,4-diphenyl-N-(4-phenylcyclohexa-1,5-dien-1-yl)aniline
CID 134194236
N-[4-(4-phenanthren-9-yl-3-phenylphenyl)phenyl]-N-phenyl-4-(4-phenylphenyl)aniline
CID 167003698
N-cyclohexa-1,3-dien-1-yl-3-phenyl-N-(4-phenylcyclohexa-1,5-dien-1-yl)-4-(3-phenylphenyl)aniline;N-[(1E,5E,7Z)-4-ethenyldeca-1,5,7,9-tetraenyl]-N-[(2E,4Z)-hexa-2,4-dien-2-yl]-4-phenanthren-9-yl-3-phenylaniline;N-[(2E,4Z)-hexa-2,4-dien-2-yl]-3-phenyl-N-(4-phenylcyclohexa-1,5-dien-1-yl)-4-(4-phenylphenyl)aniline
CID 160551256
N-(4-phenanthren-9-ylphenyl)-3-phenyl-4-(2-phenylphenyl)-N-(4-phenylphenyl)aniline
CID 167264768
3-phenanthren-9-yl-N,N,4-tris(4-phenylphenyl)aniline
CID 170054845
4-(4-phenylcyclohexa-1,5-dien-1-yl)-N-(4-phenylphenyl)-N-[4-(3-phenylquinolin-2-yl)phenyl]aniline
CID 170652852
N-(4-naphthalen-1-ylphenyl)-3,4-di(phenanthren-9-yl)-N-(4-phenylphenyl)aniline
CID 170054592
N-(4-phenylcyclohexa-1,5-dien-1-yl)-N-(4-phenylphenyl)spiro[fluorene-9,19'-pentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaene]-2-amine
CID 123504509
N-[4-(2-phenanthren-9-ylphenyl)phenyl]-N-(4-phenylphenyl)naphthalen-2-amine
CID 166742019
2,4-diphenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-[(3E,5E)-6-phenylhexa-1,3,5-trien-3-yl]anilino)phenyl]cyclohexa-1,5-dien-1-yl]aniline
CID 167073633

Frequently Asked Questions

What is the IUPAC name of 4-phenanthren-9-yl-3-phenyl-N-[(1E,3E)-4-(4-phenylcyclohexa-1,5-dien-1-yl)hexa-1,3,5-trienyl]-N-(4-phenylphenyl)aniline?
The IUPAC name of 4-phenanthren-9-yl-3-phenyl-N-[(1E,3E)-4-(4-phenylcyclohexa-1,5-dien-1-yl)hexa-1,3,5-trienyl]-N-(4-phenylphenyl)aniline (CID 158963626) is 4-phenanthren-9-yl-3-phenyl-N-[(1E,3E)-4-(4-phenylcyclohexa-1,5-dien-1-yl)hexa-1,3,5-trienyl]-N-(4-phenylphenyl)aniline.
What is the SMILES notation for 4-phenanthren-9-yl-3-phenyl-N-[(1E,3E)-4-(4-phenylcyclohexa-1,5-dien-1-yl)hexa-1,3,5-trienyl]-N-(4-phenylphenyl)aniline?
The canonical SMILES for 4-phenanthren-9-yl-3-phenyl-N-[(1E,3E)-4-(4-phenylcyclohexa-1,5-dien-1-yl)hexa-1,3,5-trienyl]-N-(4-phenylphenyl)aniline is C=C/C(=C\C=C\N(c1ccc(-c2ccccc2)cc1)c1ccc(-c2cc3ccccc3c3ccccc23)c(-c2ccccc2)c1)C1=CCC(c2ccccc2)C=C1.
What is the InChIKey of 4-phenanthren-9-yl-3-phenyl-N-[(1E,3E)-4-(4-phenylcyclohexa-1,5-dien-1-yl)hexa-1,3,5-trienyl]-N-(4-phenylphenyl)aniline?
The InChIKey is DAKQYNSPRPGZKA-PJNJGASRSA-N. The full InChI is InChI=1S/C56H43N/c1-2-41(44-28-30-45(31-29-44)42-17-6-3-7-18-42)24-16-38-57(49-34-32-46(33-35-49)43-19-8-4-9-20-43)50-36-37-54(55(40-50)47-21-10-5-11-22-47)56-39-48-23-12-13-25-51(48)52-26-14-15-27-53(52)56/h2-30,32-40,45H,1,31H2/b38-16+,41-24+.
What are the key properties of 4-phenanthren-9-yl-3-phenyl-N-[(1E,3E)-4-(4-phenylcyclohexa-1,5-dien-1-yl)hexa-1,3,5-trienyl]-N-(4-phenylphenyl)aniline?
4-phenanthren-9-yl-3-phenyl-N-[(1E,3E)-4-(4-phenylcyclohexa-1,5-dien-1-yl)hexa-1,3,5-trienyl]-N-(4-phenylphenyl)aniline has a molecular weight of 729.97 g/mol, XLogP of 15.43, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenanthren-9-yl-3-phenyl-N-[(1E,3E)-4-(4-phenylcyclohexa-1,5-dien-1-yl)hexa-1,3,5-trienyl]-N-(4-phenylphenyl)aniline is sourced from PubChem (CID 158963626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).