N-[4-[3-(1-benzofuran-2-yl)-4-phenylphenyl]phenyl]-N-phenanthren-9-ylphenanthren-9-amine

C54H35NO — CID 170400134

IUPACN-[4-[3-(1-benzofuran-2-yl)-4-phenylphenyl]phenyl]-N-phenanthren-9-ylphenanthren-9-amine
SMILESc1ccc(-c2ccc(-c3ccc(N(c4cc5ccccc5c5ccccc45)c4cc5ccccc5c5ccccc45)cc3)cc2-c2cc3ccccc3o2)cc1
InChIInChI=1S/C54H35NO/c1-2-14-37(15-3-1)45-31-28-38(32-50(45)54-35-41-18-6-13-25-53(41)56-54)36-26-29-42(30-27-36)55(51-33-39-16-4-7-19-43(39)46-21-9-11-23-48(46)51)52-34-40-17-5-8-20-44(40)47-22-10-12-24-49(47)52/h1-35H
InChIKeyBGFPBSOEFXVRJV-UHFFFAOYSA-N
MW713.88 g/mol
LogP15.52
Rot. Bonds6

About N-[4-[3-(1-benzofuran-2-yl)-4-phenylphenyl]phenyl]-N-phenanthren-9-ylphenanthren-9-amine

N-[4-[3-(1-benzofuran-2-yl)-4-phenylphenyl]phenyl]-N-phenanthren-9-ylphenanthren-9-amine (PubChem CID 170400134) has the molecular formula C54H35NO and a molecular weight of 713.88 g/mol. Its IUPAC name is N-[4-[3-(1-benzofuran-2-yl)-4-phenylphenyl]phenyl]-N-phenanthren-9-ylphenanthren-9-amine.

Molecular Properties

Compound NameN-[4-[3-(1-benzofuran-2-yl)-4-phenylphenyl]phenyl]-N-phenanthren-9-ylphenanthren-9-amine
PubChem CID170400134
Molecular FormulaC54H35NO
Molecular Weight713.88 g/mol
Exact Mass713.27
IUPAC NameN-[4-[3-(1-benzofuran-2-yl)-4-phenylphenyl]phenyl]-N-phenanthren-9-ylphenanthren-9-amine
SMILESc1ccc(-c2ccc(-c3ccc(N(c4cc5ccccc5c5ccccc45)c4cc5ccccc5c5ccccc45)cc3)cc2-c2cc3ccccc3o2)cc1
InChIInChI=1S/C54H35NO/c1-2-14-37(15-3-1)45-31-28-38(32-50(45)54-35-41-18-6-13-25-53(41)56-54)36-26-29-42(30-27-36)55(51-33-39-16-4-7-19-43(39)46-21-9-11-23-48(46)51)52-34-40-17-5-8-20-44(40)47-22-10-12-24-49(47)52/h1-35H
InChIKeyBGFPBSOEFXVRJV-UHFFFAOYSA-N
XLogP15.52
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.88
LogP ≤ 515.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[3-(1-benzofuran-2-yl)-4-phenylphenyl]phenyl]-2-phenyl-N-(2-phenylphenyl)aniline
CID 170526148
N-[4-[4-[2-(1-benzofuran-2-yl)phenyl]phenyl]phenyl]-N-(4-phenanthren-2-ylphenyl)phenanthren-9-amine
CID 170399855
N-[4-[3-(1-benzofuran-2-yl)-4-phenylphenyl]phenyl]-N-[2-(4-phenylphenyl)phenyl]naphthalen-1-amine
CID 170400127
N-[4-[2-(1-benzofuran-2-yl)phenyl]phenyl]-N-(4-phenanthren-9-ylphenyl)phenanthren-9-amine
CID 170526424
N-[4-[4-[3-(1-benzofuran-2-yl)phenyl]phenyl]phenyl]-N-(4-phenanthren-9-ylphenyl)phenanthren-9-amine
CID 170399532
N-[4-[2-(1-benzofuran-2-yl)phenyl]phenyl]-N-[4-(4-naphthalen-1-ylphenyl)phenyl]phenanthren-9-amine
CID 170398479
4-[3-(1-benzofuran-2-yl)-4-phenylphenyl]-N-phenyl-N-[4-[2-(2-phenylphenyl)phenyl]phenyl]aniline
CID 170400028
N-[4-[4-(2,5-diphenylphenyl)phenyl]phenyl]-N-(4-phenylphenyl)phenanthren-9-amine
CID 156578695
N-[4-[4-[2-(1-benzofuran-2-yl)phenyl]phenyl]phenyl]-N-(4-phenanthren-9-ylphenyl)-2-(4-phenylphenyl)aniline
CID 170399736
N-[2-(1-benzofuran-2-yl)phenyl]-N-(4-phenanthren-2-ylphenyl)-2-phenylaniline
CID 170398985
N-(2,5-diphenylphenyl)-N-(4-phenylphenyl)phenanthren-9-amine
CID 164529185
N-[4-[4-[2-(1-benzofuran-2-yl)phenyl]phenyl]phenyl]-N-(4-phenanthren-2-ylphenyl)-2-phenylaniline
CID 170399851

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(1-benzofuran-2-yl)-4-phenylphenyl]phenyl]-N-phenanthren-9-ylphenanthren-9-amine?
The IUPAC name of N-[4-[3-(1-benzofuran-2-yl)-4-phenylphenyl]phenyl]-N-phenanthren-9-ylphenanthren-9-amine (CID 170400134) is N-[4-[3-(1-benzofuran-2-yl)-4-phenylphenyl]phenyl]-N-phenanthren-9-ylphenanthren-9-amine.
What is the SMILES notation for N-[4-[3-(1-benzofuran-2-yl)-4-phenylphenyl]phenyl]-N-phenanthren-9-ylphenanthren-9-amine?
The canonical SMILES for N-[4-[3-(1-benzofuran-2-yl)-4-phenylphenyl]phenyl]-N-phenanthren-9-ylphenanthren-9-amine is c1ccc(-c2ccc(-c3ccc(N(c4cc5ccccc5c5ccccc45)c4cc5ccccc5c5ccccc45)cc3)cc2-c2cc3ccccc3o2)cc1.
What is the InChIKey of N-[4-[3-(1-benzofuran-2-yl)-4-phenylphenyl]phenyl]-N-phenanthren-9-ylphenanthren-9-amine?
The InChIKey is BGFPBSOEFXVRJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H35NO/c1-2-14-37(15-3-1)45-31-28-38(32-50(45)54-35-41-18-6-13-25-53(41)56-54)36-26-29-42(30-27-36)55(51-33-39-16-4-7-19-43(39)46-21-9-11-23-48(46)51)52-34-40-17-5-8-20-44(40)47-22-10-12-24-49(47)52/h1-35H.
What are the key properties of N-[4-[3-(1-benzofuran-2-yl)-4-phenylphenyl]phenyl]-N-phenanthren-9-ylphenanthren-9-amine?
N-[4-[3-(1-benzofuran-2-yl)-4-phenylphenyl]phenyl]-N-phenanthren-9-ylphenanthren-9-amine has a molecular weight of 713.88 g/mol, XLogP of 15.52, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(1-benzofuran-2-yl)-4-phenylphenyl]phenyl]-N-phenanthren-9-ylphenanthren-9-amine is sourced from PubChem (CID 170400134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).