N-[4-[3-(1-benzofuran-2-yl)phenyl]naphthalen-1-yl]-N-(4-naphthalen-1-ylphenyl)phenanthren-2-amine

C54H35NO — CID 170400839

IUPACN-[4-[3-(1-benzofuran-2-yl)phenyl]naphthalen-1-yl]-N-(4-naphthalen-1-ylphenyl)phenanthren-2-amine
SMILESc1cc(-c2cc3ccccc3o2)cc(-c2ccc(N(c3ccc(-c4cccc5ccccc45)cc3)c3ccc4c(ccc5ccccc54)c3)c3ccccc23)c1
InChIInChI=1S/C54H35NO/c1-4-17-45-36(11-1)14-10-21-47(45)38-25-27-43(28-26-38)55(44-29-30-48-40(34-44)24-23-37-12-2-5-18-46(37)48)52-32-31-49(50-19-6-7-20-51(50)52)39-15-9-16-41(33-39)54-35-42-13-3-8-22-53(42)56-54/h1-35H
InChIKeyXHYZFFVUNRLVNL-UHFFFAOYSA-N
MW713.88 g/mol
LogP15.52
Rot. Bonds6

About N-[4-[3-(1-benzofuran-2-yl)phenyl]naphthalen-1-yl]-N-(4-naphthalen-1-ylphenyl)phenanthren-2-amine

N-[4-[3-(1-benzofuran-2-yl)phenyl]naphthalen-1-yl]-N-(4-naphthalen-1-ylphenyl)phenanthren-2-amine (PubChem CID 170400839) 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)phenyl]naphthalen-1-yl]-N-(4-naphthalen-1-ylphenyl)phenanthren-2-amine.

Molecular Properties

Compound NameN-[4-[3-(1-benzofuran-2-yl)phenyl]naphthalen-1-yl]-N-(4-naphthalen-1-ylphenyl)phenanthren-2-amine
PubChem CID170400839
Molecular FormulaC54H35NO
Molecular Weight713.88 g/mol
Exact Mass713.27
IUPAC NameN-[4-[3-(1-benzofuran-2-yl)phenyl]naphthalen-1-yl]-N-(4-naphthalen-1-ylphenyl)phenanthren-2-amine
SMILESc1cc(-c2cc3ccccc3o2)cc(-c2ccc(N(c3ccc(-c4cccc5ccccc45)cc3)c3ccc4c(ccc5ccccc54)c3)c3ccccc23)c1
InChIInChI=1S/C54H35NO/c1-4-17-45-36(11-1)14-10-21-47(45)38-25-27-43(28-26-38)55(44-29-30-48-40(34-44)24-23-37-12-2-5-18-46(37)48)52-32-31-49(50-19-6-7-20-51(50)52)39-15-9-16-41(33-39)54-35-42-13-3-8-22-53(42)56-54/h1-35H
InChIKeyXHYZFFVUNRLVNL-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)phenyl]naphthalen-1-yl]-N-naphthalen-2-ylphenanthren-2-amine
CID 170400710
4-[3-(1-benzofuran-2-yl)phenyl]-N-naphthalen-2-yl-N-[4-(2-phenylphenyl)phenyl]naphthalen-1-amine
CID 170400708
4-[3-(1-benzofuran-2-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)-N-[4-[2-(2-phenylphenyl)phenyl]phenyl]naphthalen-1-amine
CID 170400847
4-[3-(1-benzofuran-2-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)-N-(3-phenylphenyl)naphthalen-1-amine
CID 170400850
N-[4-[3-(1-benzofuran-2-yl)phenyl]phenyl]-4-(3-naphthalen-1-ylphenyl)-N-(4-phenanthren-2-ylphenyl)aniline
CID 170402227
3-(1-benzofuran-2-yl)-N-[4-(3-naphthalen-1-ylphenyl)phenyl]-N-(4-phenanthren-2-ylphenyl)aniline
CID 170402092
6-[3-(1-benzofuran-2-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)naphthalen-2-amine
CID 170400536
6-[3-(1-benzofuran-2-yl)phenyl]-N-[4-(4-naphthalen-1-ylphenyl)phenyl]-N-[4-(4-phenylphenyl)phenyl]naphthalen-2-amine
CID 170400566
N-[4-[3-(1-benzofuran-2-yl)phenyl]phenyl]-N-(3-naphthalen-1-ylphenyl)-2-phenylaniline
CID 170402214
4-[3-(1-benzofuran-2-yl)phenyl]-N-phenyl-N-(3-phenylphenyl)naphthalen-1-amine
CID 170400798
N-[4-[3-(1-benzofuran-2-yl)phenyl]phenyl]-N-[4-(3-naphthalen-1-ylphenyl)phenyl]-4-phenylaniline
CID 170402225
4-[4-[3-(1-benzofuran-2-yl)phenyl]phenyl]-N-(4-naphthalen-1-ylphenyl)-N-(4-naphthalen-2-ylphenyl)aniline
CID 170399574

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(1-benzofuran-2-yl)phenyl]naphthalen-1-yl]-N-(4-naphthalen-1-ylphenyl)phenanthren-2-amine?
The IUPAC name of N-[4-[3-(1-benzofuran-2-yl)phenyl]naphthalen-1-yl]-N-(4-naphthalen-1-ylphenyl)phenanthren-2-amine (CID 170400839) is N-[4-[3-(1-benzofuran-2-yl)phenyl]naphthalen-1-yl]-N-(4-naphthalen-1-ylphenyl)phenanthren-2-amine.
What is the SMILES notation for N-[4-[3-(1-benzofuran-2-yl)phenyl]naphthalen-1-yl]-N-(4-naphthalen-1-ylphenyl)phenanthren-2-amine?
The canonical SMILES for N-[4-[3-(1-benzofuran-2-yl)phenyl]naphthalen-1-yl]-N-(4-naphthalen-1-ylphenyl)phenanthren-2-amine is c1cc(-c2cc3ccccc3o2)cc(-c2ccc(N(c3ccc(-c4cccc5ccccc45)cc3)c3ccc4c(ccc5ccccc54)c3)c3ccccc23)c1.
What is the InChIKey of N-[4-[3-(1-benzofuran-2-yl)phenyl]naphthalen-1-yl]-N-(4-naphthalen-1-ylphenyl)phenanthren-2-amine?
The InChIKey is XHYZFFVUNRLVNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H35NO/c1-4-17-45-36(11-1)14-10-21-47(45)38-25-27-43(28-26-38)55(44-29-30-48-40(34-44)24-23-37-12-2-5-18-46(37)48)52-32-31-49(50-19-6-7-20-51(50)52)39-15-9-16-41(33-39)54-35-42-13-3-8-22-53(42)56-54/h1-35H.
What are the key properties of N-[4-[3-(1-benzofuran-2-yl)phenyl]naphthalen-1-yl]-N-(4-naphthalen-1-ylphenyl)phenanthren-2-amine?
N-[4-[3-(1-benzofuran-2-yl)phenyl]naphthalen-1-yl]-N-(4-naphthalen-1-ylphenyl)phenanthren-2-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)phenyl]naphthalen-1-yl]-N-(4-naphthalen-1-ylphenyl)phenanthren-2-amine is sourced from PubChem (CID 170400839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).