N-[4-[2-(1-benzofuran-2-yl)phenyl]phenyl]-N-(4-phenanthren-9-ylphenyl)phenanthren-9-amine

C54H35NO — CID 170526424

IUPACN-[4-[2-(1-benzofuran-2-yl)phenyl]phenyl]-N-(4-phenanthren-9-ylphenyl)phenanthren-9-amine
SMILESc1ccc(-c2cc3ccccc3o2)c(-c2ccc(N(c3ccc(-c4cc5ccccc5c5ccccc45)cc3)c3cc4ccccc4c4ccccc34)cc2)c1
InChIInChI=1S/C54H35NO/c1-4-17-44-38(13-1)33-51(48-21-8-7-19-46(44)48)37-27-31-42(32-28-37)55(52-34-39-14-2-5-18-45(39)47-20-9-10-22-49(47)52)41-29-25-36(26-30-41)43-16-6-11-23-50(43)54-35-40-15-3-12-24-53(40)56-54/h1-35H
InChIKeyQEBNRQFEJXFYKO-UHFFFAOYSA-N
MW713.88 g/mol
LogP15.52
Rot. Bonds6

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

N-[4-[2-(1-benzofuran-2-yl)phenyl]phenyl]-N-(4-phenanthren-9-ylphenyl)phenanthren-9-amine (PubChem CID 170526424) has the molecular formula C54H35NO and a molecular weight of 713.88 g/mol. Its IUPAC name is N-[4-[2-(1-benzofuran-2-yl)phenyl]phenyl]-N-(4-phenanthren-9-ylphenyl)phenanthren-9-amine.

Molecular Properties

Compound NameN-[4-[2-(1-benzofuran-2-yl)phenyl]phenyl]-N-(4-phenanthren-9-ylphenyl)phenanthren-9-amine
PubChem CID170526424
Molecular FormulaC54H35NO
Molecular Weight713.88 g/mol
Exact Mass713.27
IUPAC NameN-[4-[2-(1-benzofuran-2-yl)phenyl]phenyl]-N-(4-phenanthren-9-ylphenyl)phenanthren-9-amine
SMILESc1ccc(-c2cc3ccccc3o2)c(-c2ccc(N(c3ccc(-c4cc5ccccc5c5ccccc45)cc3)c3cc4ccccc4c4ccccc34)cc2)c1
InChIInChI=1S/C54H35NO/c1-4-17-44-38(13-1)33-51(48-21-8-7-19-46(44)48)37-27-31-42(32-28-37)55(52-34-39-14-2-5-18-45(39)47-20-9-10-22-49(47)52)41-29-25-36(26-30-41)43-16-6-11-23-50(43)54-35-40-15-3-12-24-53(40)56-54/h1-35H
InChIKeyQEBNRQFEJXFYKO-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-[2-(1-benzofuran-2-yl)phenyl]phenyl]-N-[4-(4-naphthalen-1-ylphenyl)phenyl]phenanthren-9-amine
CID 170398479
N-[4-[4-[2-(1-benzofuran-2-yl)phenyl]phenyl]phenyl]-N-(4-phenanthren-2-ylphenyl)phenanthren-9-amine
CID 170399855
N-[4-[4-[2-(1-benzofuran-2-yl)phenyl]phenyl]phenyl]-N-(4-phenanthren-9-ylphenyl)naphthalen-1-amine
CID 170399727
N-[4-[4-[2-(1-benzofuran-2-yl)phenyl]phenyl]phenyl]-N-(4-phenanthren-9-ylphenyl)-2-(4-phenylphenyl)aniline
CID 170399736
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]-4-phenanthren-2-yl-N-(4-phenanthren-9-ylphenyl)aniline
CID 170526127
N-[4-[3-(1-benzofuran-2-yl)-4-phenylphenyl]phenyl]-N-phenanthren-9-ylphenanthren-9-amine
CID 170400134
N-[4-[4-[2-(1-benzofuran-2-yl)phenyl]phenyl]phenyl]-N-[4-(2-phenylphenyl)phenyl]naphthalen-1-amine
CID 170399873
N-[4-[4-[2-(1-benzofuran-2-yl)phenyl]phenyl]phenyl]-N-(4-phenanthren-2-ylphenyl)naphthalen-1-amine
CID 170399846
N-[4-[4-[2-(1-benzofuran-2-yl)phenyl]phenyl]phenyl]-N-(4-phenanthren-2-ylphenyl)-2-phenylaniline
CID 170399851
N-[4-[2-(1-benzofuran-2-yl)phenyl]phenyl]-N-[4-(4-naphthalen-1-ylphenyl)phenyl]naphthalen-1-amine
CID 170398475
N-[4-[4-[2-(1-benzofuran-2-yl)phenyl]phenyl]phenyl]-N-(4-naphthalen-1-ylphenyl)naphthalen-1-amine
CID 170399835

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(1-benzofuran-2-yl)phenyl]phenyl]-N-(4-phenanthren-9-ylphenyl)phenanthren-9-amine?
The IUPAC name of N-[4-[2-(1-benzofuran-2-yl)phenyl]phenyl]-N-(4-phenanthren-9-ylphenyl)phenanthren-9-amine (CID 170526424) is N-[4-[2-(1-benzofuran-2-yl)phenyl]phenyl]-N-(4-phenanthren-9-ylphenyl)phenanthren-9-amine.
What is the SMILES notation for N-[4-[2-(1-benzofuran-2-yl)phenyl]phenyl]-N-(4-phenanthren-9-ylphenyl)phenanthren-9-amine?
The canonical SMILES for N-[4-[2-(1-benzofuran-2-yl)phenyl]phenyl]-N-(4-phenanthren-9-ylphenyl)phenanthren-9-amine is c1ccc(-c2cc3ccccc3o2)c(-c2ccc(N(c3ccc(-c4cc5ccccc5c5ccccc45)cc3)c3cc4ccccc4c4ccccc34)cc2)c1.
What is the InChIKey of N-[4-[2-(1-benzofuran-2-yl)phenyl]phenyl]-N-(4-phenanthren-9-ylphenyl)phenanthren-9-amine?
The InChIKey is QEBNRQFEJXFYKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H35NO/c1-4-17-44-38(13-1)33-51(48-21-8-7-19-46(44)48)37-27-31-42(32-28-37)55(52-34-39-14-2-5-18-45(39)47-20-9-10-22-49(47)52)41-29-25-36(26-30-41)43-16-6-11-23-50(43)54-35-40-15-3-12-24-53(40)56-54/h1-35H.
What are the key properties of N-[4-[2-(1-benzofuran-2-yl)phenyl]phenyl]-N-(4-phenanthren-9-ylphenyl)phenanthren-9-amine?
N-[4-[2-(1-benzofuran-2-yl)phenyl]phenyl]-N-(4-phenanthren-9-ylphenyl)phenanthren-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-[2-(1-benzofuran-2-yl)phenyl]phenyl]-N-(4-phenanthren-9-ylphenyl)phenanthren-9-amine is sourced from PubChem (CID 170526424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).