N-(4-phenanthren-9-ylphenyl)-N-(2-phenylphenyl)naphtho[1,2-b][1]benzofuran-9-amine

C48H31NO — CID 167277432

IUPACN-(4-phenanthren-9-ylphenyl)-N-(2-phenylphenyl)naphtho[1,2-b][1]benzofuran-9-amine
SMILESc1ccc(-c2ccccc2N(c2ccc(-c3cc4ccccc4c4ccccc34)cc2)c2ccc3c(c2)oc2c4ccccc4ccc32)cc1
InChIInChI=1S/C48H31NO/c1-2-12-32(13-3-1)39-17-10-11-21-46(39)49(37-27-29-43-44-28-24-33-14-4-7-18-40(33)48(44)50-47(43)31-37)36-25-22-34(23-26-36)45-30-35-15-5-6-16-38(35)41-19-8-9-20-42(41)45/h1-31H
InChIKeySDIJPEFNPVFLDJ-UHFFFAOYSA-N
MW637.78 g/mol
LogP13.85
Rot. Bonds5

About N-(4-phenanthren-9-ylphenyl)-N-(2-phenylphenyl)naphtho[1,2-b][1]benzofuran-9-amine

N-(4-phenanthren-9-ylphenyl)-N-(2-phenylphenyl)naphtho[1,2-b][1]benzofuran-9-amine (PubChem CID 167277432) has the molecular formula C48H31NO and a molecular weight of 637.78 g/mol. Its IUPAC name is N-(4-phenanthren-9-ylphenyl)-N-(2-phenylphenyl)naphtho[1,2-b][1]benzofuran-9-amine.

Molecular Properties

Compound NameN-(4-phenanthren-9-ylphenyl)-N-(2-phenylphenyl)naphtho[1,2-b][1]benzofuran-9-amine
PubChem CID167277432
Molecular FormulaC48H31NO
Molecular Weight637.78 g/mol
Exact Mass637.24
IUPAC NameN-(4-phenanthren-9-ylphenyl)-N-(2-phenylphenyl)naphtho[1,2-b][1]benzofuran-9-amine
SMILESc1ccc(-c2ccccc2N(c2ccc(-c3cc4ccccc4c4ccccc34)cc2)c2ccc3c(c2)oc2c4ccccc4ccc32)cc1
InChIInChI=1S/C48H31NO/c1-2-12-32(13-3-1)39-17-10-11-21-46(39)49(37-27-29-43-44-28-24-33-14-4-7-18-40(33)48(44)50-47(43)31-37)36-25-22-34(23-26-36)45-30-35-15-5-6-16-38(35)41-19-8-9-20-42(41)45/h1-31H
InChIKeySDIJPEFNPVFLDJ-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-phenanthren-9-ylnaphthalen-1-yl)-N-(4-phenylphenyl)naphtho[1,2-b][1]benzofuran-9-amine
CID 167277413
N-(4-phenanthren-9-ylphenyl)-N-(2-phenylphenyl)chrysen-2-amine
CID 170136192
N-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-N-(2-phenylphenyl)dibenzofuran-3-amine
CID 167329689
N-naphthalen-1-yl-N-(4-phenanthren-9-ylphenyl)naphtho[1,2-b][1]benzofuran-8-amine
CID 167277148
N-[2-(3-naphthalen-2-ylnaphthalen-2-yl)phenyl]-N-(4-phenylphenyl)naphtho[1,2-b][1]benzofuran-9-amine
CID 174258910
N-(4-dibenzofuran-4-ylphenyl)-2-naphtho[1,2-b][1]benzofuran-7-yl-N-(4-phenanthren-9-ylphenyl)aniline
CID 166939315
N-[4-(4-naphthalen-1-ylphenyl)phenyl]-2-naphtho[1,2-b][1]benzofuran-8-yl-N-(4-phenanthren-9-ylphenyl)aniline
CID 174273290
N-(4-phenanthren-9-ylphenyl)-N-(2-phenylphenyl)naphtho[1,2-b][1]benzofuran-1-amine
CID 167277908
N-(3-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-N-(4-phenanthren-9-ylphenyl)dibenzofuran-4-amine
CID 167330132
N-(4-chrysen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-2-phenylaniline
CID 170141965
N-(5-phenanthren-9-ylnaphthalen-1-yl)-N-(4-phenylphenyl)naphtho[1,2-b][1]benzofuran-8-amine
CID 169007721
N-(3-dibenzofuran-3-ylphenyl)-N-(4-phenanthren-9-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine
CID 171737741

Frequently Asked Questions

What is the IUPAC name of N-(4-phenanthren-9-ylphenyl)-N-(2-phenylphenyl)naphtho[1,2-b][1]benzofuran-9-amine?
The IUPAC name of N-(4-phenanthren-9-ylphenyl)-N-(2-phenylphenyl)naphtho[1,2-b][1]benzofuran-9-amine (CID 167277432) is N-(4-phenanthren-9-ylphenyl)-N-(2-phenylphenyl)naphtho[1,2-b][1]benzofuran-9-amine.
What is the SMILES notation for N-(4-phenanthren-9-ylphenyl)-N-(2-phenylphenyl)naphtho[1,2-b][1]benzofuran-9-amine?
The canonical SMILES for N-(4-phenanthren-9-ylphenyl)-N-(2-phenylphenyl)naphtho[1,2-b][1]benzofuran-9-amine is c1ccc(-c2ccccc2N(c2ccc(-c3cc4ccccc4c4ccccc34)cc2)c2ccc3c(c2)oc2c4ccccc4ccc32)cc1.
What is the InChIKey of N-(4-phenanthren-9-ylphenyl)-N-(2-phenylphenyl)naphtho[1,2-b][1]benzofuran-9-amine?
The InChIKey is SDIJPEFNPVFLDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H31NO/c1-2-12-32(13-3-1)39-17-10-11-21-46(39)49(37-27-29-43-44-28-24-33-14-4-7-18-40(33)48(44)50-47(43)31-37)36-25-22-34(23-26-36)45-30-35-15-5-6-16-38(35)41-19-8-9-20-42(41)45/h1-31H.
What are the key properties of N-(4-phenanthren-9-ylphenyl)-N-(2-phenylphenyl)naphtho[1,2-b][1]benzofuran-9-amine?
N-(4-phenanthren-9-ylphenyl)-N-(2-phenylphenyl)naphtho[1,2-b][1]benzofuran-9-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-phenanthren-9-ylphenyl)-N-(2-phenylphenyl)naphtho[1,2-b][1]benzofuran-9-amine is sourced from PubChem (CID 167277432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).