4-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]-N-(4-phenanthren-2-ylphenyl)-N-[4-(2-phenylphenyl)phenyl]aniline

C65H45NO — CID 170401432

IUPAC4-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]-N-(4-phenanthren-2-ylphenyl)-N-[4-(2-phenylphenyl)phenyl]aniline
SMILESCc1c(-c2cccc(-c3ccc(-c4ccc(N(c5ccc(-c6ccc7c(ccc8ccccc87)c6)cc5)c5ccc(-c6ccccc6-c6ccccc6)cc5)cc4)cc3)c2)oc2ccccc12
InChIInChI=1S/C65H45NO/c1-44-59-17-9-10-21-64(59)67-65(44)55-16-11-15-52(43-55)47-24-22-45(23-25-47)46-28-35-56(36-29-46)66(58-39-32-51(33-40-58)62-20-8-7-19-60(62)49-12-3-2-4-13-49)57-37-30-48(31-38-57)53-34-41-63-54(42-53)27-26-50-14-5-6-18-61(50)63/h2-43H,1H3
InChIKeyHYHZJBYVELLGPF-UHFFFAOYSA-N
MW856.08 g/mol
LogP18.52
Rot. Bonds9

About 4-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]-N-(4-phenanthren-2-ylphenyl)-N-[4-(2-phenylphenyl)phenyl]aniline

4-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]-N-(4-phenanthren-2-ylphenyl)-N-[4-(2-phenylphenyl)phenyl]aniline (PubChem CID 170401432) has the molecular formula C65H45NO and a molecular weight of 856.08 g/mol. Its IUPAC name is 4-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]-N-(4-phenanthren-2-ylphenyl)-N-[4-(2-phenylphenyl)phenyl]aniline.

Molecular Properties

Compound Name4-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]-N-(4-phenanthren-2-ylphenyl)-N-[4-(2-phenylphenyl)phenyl]aniline
PubChem CID170401432
Molecular FormulaC65H45NO
Molecular Weight856.08 g/mol
Exact Mass855.35
IUPAC Name4-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]-N-(4-phenanthren-2-ylphenyl)-N-[4-(2-phenylphenyl)phenyl]aniline
SMILESCc1c(-c2cccc(-c3ccc(-c4ccc(N(c5ccc(-c6ccc7c(ccc8ccccc87)c6)cc5)c5ccc(-c6ccccc6-c6ccccc6)cc5)cc4)cc3)c2)oc2ccccc12
InChIInChI=1S/C65H45NO/c1-44-59-17-9-10-21-64(59)67-65(44)55-16-11-15-52(43-55)47-24-22-45(23-25-47)46-28-35-56(36-29-46)66(58-39-32-51(33-40-58)62-20-8-7-19-60(62)49-12-3-2-4-13-49)57-37-30-48(31-38-57)53-34-41-63-54(42-53)27-26-50-14-5-6-18-61(50)63/h2-43H,1H3
InChIKeyHYHZJBYVELLGPF-UHFFFAOYSA-N
XLogP18.52
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500856.08
LogP ≤ 518.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]-N-(4-phenanthren-2-ylphenyl)-N-[4-(2-phenylphenyl)phenyl]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-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]-N-(4-phenanthren-2-ylphenyl)-3-phenylaniline
CID 170399413
4-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]-N-(4-phenanthren-9-ylphenyl)-N-[4-[2-(2-phenylphenyl)phenyl]phenyl]aniline
CID 170401572
4-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]-N-(4-naphthalen-1-ylphenyl)-N-[4-[2-(2-phenylphenyl)phenyl]phenyl]aniline
CID 170401577
3-(3-methyl-1-benzofuran-2-yl)-N-(4-phenanthren-2-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline
CID 170400365
N-[4-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]phenyl]-N-[4-(4-naphthalen-1-ylphenyl)phenyl]-4-(4-phenylphenyl)aniline
CID 170401362
N-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]-4-(4-phenylphenyl)-N-[4-(2-phenylphenyl)phenyl]aniline
CID 170399271
4-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]-N-[4-(4-naphthalen-1-ylphenyl)phenyl]-N-phenylaniline
CID 170401348
N-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]-N-(4-phenanthren-9-ylphenyl)-4-phenylaniline
CID 170399255
N-[4-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]phenyl]-N-(4-phenanthren-9-ylphenyl)-4-phenylaniline
CID 170401473
N-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]-4-phenyl-N-[4-[2-(2-phenylphenyl)phenyl]phenyl]aniline
CID 170399357
N-[4-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]phenyl]-N-[4-[2-(2-phenylphenyl)phenyl]phenyl]naphthalen-1-amine
CID 170401567
N-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]-N-[4-(4-naphthalen-1-ylphenyl)phenyl]naphthalen-2-amine
CID 170399249

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]-N-(4-phenanthren-2-ylphenyl)-N-[4-(2-phenylphenyl)phenyl]aniline?
The IUPAC name of 4-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]-N-(4-phenanthren-2-ylphenyl)-N-[4-(2-phenylphenyl)phenyl]aniline (CID 170401432) is 4-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]-N-(4-phenanthren-2-ylphenyl)-N-[4-(2-phenylphenyl)phenyl]aniline.
What is the SMILES notation for 4-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]-N-(4-phenanthren-2-ylphenyl)-N-[4-(2-phenylphenyl)phenyl]aniline?
The canonical SMILES for 4-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]-N-(4-phenanthren-2-ylphenyl)-N-[4-(2-phenylphenyl)phenyl]aniline is Cc1c(-c2cccc(-c3ccc(-c4ccc(N(c5ccc(-c6ccc7c(ccc8ccccc87)c6)cc5)c5ccc(-c6ccccc6-c6ccccc6)cc5)cc4)cc3)c2)oc2ccccc12.
What is the InChIKey of 4-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]-N-(4-phenanthren-2-ylphenyl)-N-[4-(2-phenylphenyl)phenyl]aniline?
The InChIKey is HYHZJBYVELLGPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H45NO/c1-44-59-17-9-10-21-64(59)67-65(44)55-16-11-15-52(43-55)47-24-22-45(23-25-47)46-28-35-56(36-29-46)66(58-39-32-51(33-40-58)62-20-8-7-19-60(62)49-12-3-2-4-13-49)57-37-30-48(31-38-57)53-34-41-63-54(42-53)27-26-50-14-5-6-18-61(50)63/h2-43H,1H3.
What are the key properties of 4-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]-N-(4-phenanthren-2-ylphenyl)-N-[4-(2-phenylphenyl)phenyl]aniline?
4-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]-N-(4-phenanthren-2-ylphenyl)-N-[4-(2-phenylphenyl)phenyl]aniline has a molecular weight of 856.08 g/mol, XLogP of 18.52, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]-N-(4-phenanthren-2-ylphenyl)-N-[4-(2-phenylphenyl)phenyl]aniline is sourced from PubChem (CID 170401432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).