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

C48H31NO — CID 170400710

IUPACN-[4-[3-(1-benzofuran-2-yl)phenyl]naphthalen-1-yl]-N-naphthalen-2-ylphenanthren-2-amine
SMILESc1cc(-c2cc3ccccc3o2)cc(-c2ccc(N(c3ccc4ccccc4c3)c3ccc4c(ccc5ccccc54)c3)c3ccccc23)c1
InChIInChI=1S/C48H31NO/c1-2-12-34-29-39(23-22-32(34)10-1)49(40-24-25-42-36(30-40)21-20-33-11-3-5-16-41(33)42)46-27-26-43(44-17-6-7-18-45(44)46)35-14-9-15-37(28-35)48-31-38-13-4-8-19-47(38)50-48/h1-31H
InChIKeyMJCOIHUWGRNPGN-UHFFFAOYSA-N
MW637.78 g/mol
LogP13.85
Rot. Bonds5

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

N-[4-[3-(1-benzofuran-2-yl)phenyl]naphthalen-1-yl]-N-naphthalen-2-ylphenanthren-2-amine (PubChem CID 170400710) has the molecular formula C48H31NO and a molecular weight of 637.78 g/mol. Its IUPAC name is N-[4-[3-(1-benzofuran-2-yl)phenyl]naphthalen-1-yl]-N-naphthalen-2-ylphenanthren-2-amine.

Molecular Properties

Compound NameN-[4-[3-(1-benzofuran-2-yl)phenyl]naphthalen-1-yl]-N-naphthalen-2-ylphenanthren-2-amine
PubChem CID170400710
Molecular FormulaC48H31NO
Molecular Weight637.78 g/mol
Exact Mass637.24
IUPAC NameN-[4-[3-(1-benzofuran-2-yl)phenyl]naphthalen-1-yl]-N-naphthalen-2-ylphenanthren-2-amine
SMILESc1cc(-c2cc3ccccc3o2)cc(-c2ccc(N(c3ccc4ccccc4c3)c3ccc4c(ccc5ccccc54)c3)c3ccccc23)c1
InChIInChI=1S/C48H31NO/c1-2-12-34-29-39(23-22-32(34)10-1)49(40-24-25-42-36(30-40)21-20-33-11-3-5-16-41(33)42)46-27-26-43(44-17-6-7-18-45(44)46)35-14-9-15-37(28-35)48-31-38-13-4-8-19-47(38)50-48/h1-31H
InChIKeyMJCOIHUWGRNPGN-UHFFFAOYSA-N
XLogP13.85
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.78
LogP ≤ 513.85
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-(4-naphthalen-1-ylphenyl)phenanthren-2-amine
CID 170400839
4-[3-(1-benzofuran-2-yl)phenyl]-N-naphthalen-2-yl-N-[4-(2-phenylphenyl)phenyl]naphthalen-1-amine
CID 170400708
N-[6-[3-(1-benzofuran-2-yl)phenyl]naphthalen-2-yl]-N-naphthalen-2-ylphenanthren-9-amine
CID 170400508
4-[3-(1-benzofuran-2-yl)phenyl]-N-phenyl-N-(3-phenylphenyl)naphthalen-1-amine
CID 170400798
4-[3-(1-benzofuran-2-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)-N-[4-[2-(2-phenylphenyl)phenyl]phenyl]naphthalen-1-amine
CID 170400847
N-[6-[3-(1-benzofuran-2-yl)phenyl]naphthalen-2-yl]-N-(4-phenylphenyl)phenanthren-2-amine
CID 170400610
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]-3-naphthalen-2-yl-N-(4-phenanthren-2-ylphenyl)aniline
CID 170402177
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
N-[3-(1-benzofuran-2-yl)phenyl]-3-naphthalen-2-yl-N-(4-phenanthren-2-ylphenyl)aniline
CID 170402033

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(1-benzofuran-2-yl)phenyl]naphthalen-1-yl]-N-naphthalen-2-ylphenanthren-2-amine?
The IUPAC name of N-[4-[3-(1-benzofuran-2-yl)phenyl]naphthalen-1-yl]-N-naphthalen-2-ylphenanthren-2-amine (CID 170400710) is N-[4-[3-(1-benzofuran-2-yl)phenyl]naphthalen-1-yl]-N-naphthalen-2-ylphenanthren-2-amine.
What is the SMILES notation for N-[4-[3-(1-benzofuran-2-yl)phenyl]naphthalen-1-yl]-N-naphthalen-2-ylphenanthren-2-amine?
The canonical SMILES for N-[4-[3-(1-benzofuran-2-yl)phenyl]naphthalen-1-yl]-N-naphthalen-2-ylphenanthren-2-amine is c1cc(-c2cc3ccccc3o2)cc(-c2ccc(N(c3ccc4ccccc4c3)c3ccc4c(ccc5ccccc54)c3)c3ccccc23)c1.
What is the InChIKey of N-[4-[3-(1-benzofuran-2-yl)phenyl]naphthalen-1-yl]-N-naphthalen-2-ylphenanthren-2-amine?
The InChIKey is MJCOIHUWGRNPGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H31NO/c1-2-12-34-29-39(23-22-32(34)10-1)49(40-24-25-42-36(30-40)21-20-33-11-3-5-16-41(33)42)46-27-26-43(44-17-6-7-18-45(44)46)35-14-9-15-37(28-35)48-31-38-13-4-8-19-47(38)50-48/h1-31H.
What are the key properties of N-[4-[3-(1-benzofuran-2-yl)phenyl]naphthalen-1-yl]-N-naphthalen-2-ylphenanthren-2-amine?
N-[4-[3-(1-benzofuran-2-yl)phenyl]naphthalen-1-yl]-N-naphthalen-2-ylphenanthren-2-amine has a molecular weight of 637.78 g/mol, XLogP of 13.85, 5 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-naphthalen-2-ylphenanthren-2-amine is sourced from PubChem (CID 170400710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).