2-(1-benzofuran-2-yl)-N-(4-phenanthren-2-ylphenyl)-N-(3-phenylphenyl)aniline

C46H31NO — CID 170398952

IUPAC2-(1-benzofuran-2-yl)-N-(4-phenanthren-2-ylphenyl)-N-(3-phenylphenyl)aniline
SMILESc1ccc(-c2cccc(N(c3ccc(-c4ccc5c(ccc6ccccc65)c4)cc3)c3ccccc3-c3cc4ccccc4o3)c2)cc1
InChIInChI=1S/C46H31NO/c1-2-11-32(12-3-1)35-15-10-16-40(30-35)47(44-19-8-7-18-43(44)46-31-38-14-5-9-20-45(38)48-46)39-26-23-33(24-27-39)36-25-28-42-37(29-36)22-21-34-13-4-6-17-41(34)42/h1-31H
InChIKeySFSUJKXQRCWZNJ-UHFFFAOYSA-N
MW613.76 g/mol
LogP13.21
Rot. Bonds6

About 2-(1-benzofuran-2-yl)-N-(4-phenanthren-2-ylphenyl)-N-(3-phenylphenyl)aniline

2-(1-benzofuran-2-yl)-N-(4-phenanthren-2-ylphenyl)-N-(3-phenylphenyl)aniline (PubChem CID 170398952) has the molecular formula C46H31NO and a molecular weight of 613.76 g/mol. Its IUPAC name is 2-(1-benzofuran-2-yl)-N-(4-phenanthren-2-ylphenyl)-N-(3-phenylphenyl)aniline.

Molecular Properties

Compound Name2-(1-benzofuran-2-yl)-N-(4-phenanthren-2-ylphenyl)-N-(3-phenylphenyl)aniline
PubChem CID170398952
Molecular FormulaC46H31NO
Molecular Weight613.76 g/mol
Exact Mass613.24
IUPAC Name2-(1-benzofuran-2-yl)-N-(4-phenanthren-2-ylphenyl)-N-(3-phenylphenyl)aniline
SMILESc1ccc(-c2cccc(N(c3ccc(-c4ccc5c(ccc6ccccc65)c4)cc3)c3ccccc3-c3cc4ccccc4o3)c2)cc1
InChIInChI=1S/C46H31NO/c1-2-11-32(12-3-1)35-15-10-16-40(30-35)47(44-19-8-7-18-43(44)46-31-38-14-5-9-20-45(38)48-46)39-26-23-33(24-27-39)36-25-28-42-37(29-36)22-21-34-13-4-6-17-41(34)42/h1-31H
InChIKeySFSUJKXQRCWZNJ-UHFFFAOYSA-N
XLogP13.21
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.76
LogP ≤ 513.21
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

2-(1-benzofuran-2-yl)-N-[4-(4-naphthalen-1-ylphenyl)phenyl]-N-(3-phenylphenyl)aniline
CID 170398958
N-[2-(1-benzofuran-2-yl)phenyl]-N-(4-phenanthren-2-ylphenyl)-2-phenylaniline
CID 170398985
N-[4-[4-[2-(1-benzofuran-2-yl)phenyl]phenyl]phenyl]-N-(4-phenanthren-2-ylphenyl)-2-phenylaniline
CID 170399851
N-[4-[4-[2-(1-benzofuran-2-yl)phenyl]phenyl]phenyl]-N-(4-phenanthren-2-ylphenyl)naphthalen-1-amine
CID 170399846
N-[4-[2-(1-benzofuran-2-yl)phenyl]phenyl]-N-(3-phenylphenyl)phenanthren-2-amine
CID 170398386
2-(1-benzofuran-2-yl)-N-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline
CID 170398858
2-(1-benzofuran-2-yl)-N-[4-(4-naphthalen-1-ylphenyl)phenyl]-N-[4-(4-phenylphenyl)phenyl]aniline
CID 170398836
2-(1-benzofuran-2-yl)-N-[4-(4-naphthalen-1-ylphenyl)phenyl]-N-[4-(2-phenylphenyl)phenyl]aniline
CID 170398919
4-[4-[2-(1-benzofuran-2-yl)phenyl]phenyl]-N-(4-phenanthren-2-ylphenyl)-N-phenylaniline
CID 170399789
3-(1-benzofuran-2-yl)-N-[4-(3-naphthalen-1-ylphenyl)phenyl]-N-(4-phenanthren-2-ylphenyl)aniline
CID 170402092
N-[3-(1-benzofuran-2-yl)phenyl]-N-(4-naphthalen-2-ylphenyl)naphthalen-1-amine
CID 170398640
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 2-(1-benzofuran-2-yl)-N-(4-phenanthren-2-ylphenyl)-N-(3-phenylphenyl)aniline?
The IUPAC name of 2-(1-benzofuran-2-yl)-N-(4-phenanthren-2-ylphenyl)-N-(3-phenylphenyl)aniline (CID 170398952) is 2-(1-benzofuran-2-yl)-N-(4-phenanthren-2-ylphenyl)-N-(3-phenylphenyl)aniline.
What is the SMILES notation for 2-(1-benzofuran-2-yl)-N-(4-phenanthren-2-ylphenyl)-N-(3-phenylphenyl)aniline?
The canonical SMILES for 2-(1-benzofuran-2-yl)-N-(4-phenanthren-2-ylphenyl)-N-(3-phenylphenyl)aniline is c1ccc(-c2cccc(N(c3ccc(-c4ccc5c(ccc6ccccc65)c4)cc3)c3ccccc3-c3cc4ccccc4o3)c2)cc1.
What is the InChIKey of 2-(1-benzofuran-2-yl)-N-(4-phenanthren-2-ylphenyl)-N-(3-phenylphenyl)aniline?
The InChIKey is SFSUJKXQRCWZNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H31NO/c1-2-11-32(12-3-1)35-15-10-16-40(30-35)47(44-19-8-7-18-43(44)46-31-38-14-5-9-20-45(38)48-46)39-26-23-33(24-27-39)36-25-28-42-37(29-36)22-21-34-13-4-6-17-41(34)42/h1-31H.
What are the key properties of 2-(1-benzofuran-2-yl)-N-(4-phenanthren-2-ylphenyl)-N-(3-phenylphenyl)aniline?
2-(1-benzofuran-2-yl)-N-(4-phenanthren-2-ylphenyl)-N-(3-phenylphenyl)aniline has a molecular weight of 613.76 g/mol, XLogP of 13.21, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzofuran-2-yl)-N-(4-phenanthren-2-ylphenyl)-N-(3-phenylphenyl)aniline is sourced from PubChem (CID 170398952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).