3-(3-methyl-1-benzofuran-2-yl)-N,N-bis[4-(4-phenylphenyl)phenyl]aniline

C51H37NO — CID 170526399

IUPAC3-(3-methyl-1-benzofuran-2-yl)-N,N-bis[4-(4-phenylphenyl)phenyl]aniline
SMILESCc1c(-c2cccc(N(c3ccc(-c4ccc(-c5ccccc5)cc4)cc3)c3ccc(-c4ccc(-c5ccccc5)cc4)cc3)c2)oc2ccccc12
InChIInChI=1S/C51H37NO/c1-36-49-17-8-9-18-50(49)53-51(36)45-15-10-16-48(35-45)52(46-31-27-43(28-32-46)41-23-19-39(20-24-41)37-11-4-2-5-12-37)47-33-29-44(30-34-47)42-25-21-40(22-26-42)38-13-6-3-7-14-38/h2-35H,1H3
InChIKeyALKZUBKEOFVMIK-UHFFFAOYSA-N
MW679.86 g/mol
LogP14.55
Rot. Bonds8

About 3-(3-methyl-1-benzofuran-2-yl)-N,N-bis[4-(4-phenylphenyl)phenyl]aniline

3-(3-methyl-1-benzofuran-2-yl)-N,N-bis[4-(4-phenylphenyl)phenyl]aniline (PubChem CID 170526399) has the molecular formula C51H37NO and a molecular weight of 679.86 g/mol. Its IUPAC name is 3-(3-methyl-1-benzofuran-2-yl)-N,N-bis[4-(4-phenylphenyl)phenyl]aniline.

Molecular Properties

Compound Name3-(3-methyl-1-benzofuran-2-yl)-N,N-bis[4-(4-phenylphenyl)phenyl]aniline
PubChem CID170526399
Molecular FormulaC51H37NO
Molecular Weight679.86 g/mol
Exact Mass679.29
IUPAC Name3-(3-methyl-1-benzofuran-2-yl)-N,N-bis[4-(4-phenylphenyl)phenyl]aniline
SMILESCc1c(-c2cccc(N(c3ccc(-c4ccc(-c5ccccc5)cc4)cc3)c3ccc(-c4ccc(-c5ccccc5)cc4)cc3)c2)oc2ccccc12
InChIInChI=1S/C51H37NO/c1-36-49-17-8-9-18-50(49)53-51(36)45-15-10-16-48(35-45)52(46-31-27-43(28-32-46)41-23-19-39(20-24-41)37-11-4-2-5-12-37)47-33-29-44(30-34-47)42-25-21-40(22-26-42)38-13-6-3-7-14-38/h2-35H,1H3
InChIKeyALKZUBKEOFVMIK-UHFFFAOYSA-N
XLogP14.55
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.86
LogP ≤ 514.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]-4-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline
CID 170399267
N-[4-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]phenyl]-4-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline
CID 170401544
3-(3-methyl-1-benzofuran-2-yl)-N-(4-naphthalen-2-ylphenyl)-N-(4-phenylphenyl)aniline
CID 170526059
3-(3-methyl-1-benzofuran-2-yl)-N-(4-phenanthren-2-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline
CID 170400365
N-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]-N-phenylnaphthalen-2-amine
CID 170399243
N-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]-N-(4-phenanthren-2-ylphenyl)-3-phenylaniline
CID 170399413
N-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]-4-(4-phenylphenyl)-N-[4-(2-phenylphenyl)phenyl]aniline
CID 170399271
3-(3-methyl-1-benzofuran-2-yl)-N-(4-naphthalen-1-ylphenyl)-N-[4-(2-phenylphenyl)phenyl]aniline
CID 170400441
N-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]-4-phenyl-N-[4-[2-(2-phenylphenyl)phenyl]phenyl]aniline
CID 170399357
3-(3-methyl-1-benzofuran-2-yl)-N-(4-naphthalen-1-ylphenyl)-N-[4-[2-(2-phenylphenyl)phenyl]phenyl]aniline
CID 170526240
4-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]-N-[4-(4-naphthalen-1-ylphenyl)phenyl]-N-phenylaniline
CID 170401348
N-[4-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]phenyl]-N-[4-(4-naphthalen-1-ylphenyl)phenyl]-4-(4-phenylphenyl)aniline
CID 170401362

Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-1-benzofuran-2-yl)-N,N-bis[4-(4-phenylphenyl)phenyl]aniline?
The IUPAC name of 3-(3-methyl-1-benzofuran-2-yl)-N,N-bis[4-(4-phenylphenyl)phenyl]aniline (CID 170526399) is 3-(3-methyl-1-benzofuran-2-yl)-N,N-bis[4-(4-phenylphenyl)phenyl]aniline.
What is the SMILES notation for 3-(3-methyl-1-benzofuran-2-yl)-N,N-bis[4-(4-phenylphenyl)phenyl]aniline?
The canonical SMILES for 3-(3-methyl-1-benzofuran-2-yl)-N,N-bis[4-(4-phenylphenyl)phenyl]aniline is Cc1c(-c2cccc(N(c3ccc(-c4ccc(-c5ccccc5)cc4)cc3)c3ccc(-c4ccc(-c5ccccc5)cc4)cc3)c2)oc2ccccc12.
What is the InChIKey of 3-(3-methyl-1-benzofuran-2-yl)-N,N-bis[4-(4-phenylphenyl)phenyl]aniline?
The InChIKey is ALKZUBKEOFVMIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H37NO/c1-36-49-17-8-9-18-50(49)53-51(36)45-15-10-16-48(35-45)52(46-31-27-43(28-32-46)41-23-19-39(20-24-41)37-11-4-2-5-12-37)47-33-29-44(30-34-47)42-25-21-40(22-26-42)38-13-6-3-7-14-38/h2-35H,1H3.
What are the key properties of 3-(3-methyl-1-benzofuran-2-yl)-N,N-bis[4-(4-phenylphenyl)phenyl]aniline?
3-(3-methyl-1-benzofuran-2-yl)-N,N-bis[4-(4-phenylphenyl)phenyl]aniline has a molecular weight of 679.86 g/mol, XLogP of 14.55, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-1-benzofuran-2-yl)-N,N-bis[4-(4-phenylphenyl)phenyl]aniline is sourced from PubChem (CID 170526399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).