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

C53H37NO — CID 170400365

IUPAC3-(3-methyl-1-benzofuran-2-yl)-N-(4-phenanthren-2-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline
SMILESCc1c(-c2cccc(N(c3ccc(-c4ccc(-c5ccccc5)cc4)cc3)c3ccc(-c4ccc5c(ccc6ccccc65)c4)cc3)c2)oc2ccccc12
InChIInChI=1S/C53H37NO/c1-36-49-15-7-8-17-52(49)55-53(36)45-13-9-14-48(35-45)54(46-29-24-40(25-30-46)39-20-18-38(19-21-39)37-10-3-2-4-11-37)47-31-26-41(27-32-47)43-28-33-51-44(34-43)23-22-42-12-5-6-16-50(42)51/h2-35H,1H3
InChIKeyXGWNHSIILXQQEY-UHFFFAOYSA-N
MW703.89 g/mol
LogP15.19
Rot. Bonds7

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

3-(3-methyl-1-benzofuran-2-yl)-N-(4-phenanthren-2-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline (PubChem CID 170400365) has the molecular formula C53H37NO and a molecular weight of 703.89 g/mol. Its IUPAC name is 3-(3-methyl-1-benzofuran-2-yl)-N-(4-phenanthren-2-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline.

Molecular Properties

Compound Name3-(3-methyl-1-benzofuran-2-yl)-N-(4-phenanthren-2-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline
PubChem CID170400365
Molecular FormulaC53H37NO
Molecular Weight703.89 g/mol
Exact Mass703.29
IUPAC Name3-(3-methyl-1-benzofuran-2-yl)-N-(4-phenanthren-2-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline
SMILESCc1c(-c2cccc(N(c3ccc(-c4ccc(-c5ccccc5)cc4)cc3)c3ccc(-c4ccc5c(ccc6ccccc65)c4)cc3)c2)oc2ccccc12
InChIInChI=1S/C53H37NO/c1-36-49-15-7-8-17-52(49)55-53(36)45-13-9-14-48(35-45)54(46-29-24-40(25-30-46)39-20-18-38(19-21-39)37-10-3-2-4-11-37)47-31-26-41(27-32-47)43-28-33-51-44(34-43)23-22-42-12-5-6-16-50(42)51/h2-35H,1H3
InChIKeyXGWNHSIILXQQEY-UHFFFAOYSA-N
XLogP15.19
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.89
LogP ≤ 515.19
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-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]-N-(4-phenanthren-2-ylphenyl)-3-phenylaniline
CID 170399413
3-(3-methyl-1-benzofuran-2-yl)-N-(4-naphthalen-2-ylphenyl)-N-(4-phenylphenyl)aniline
CID 170526059
4-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]-N-(4-phenanthren-2-ylphenyl)-N-[4-(2-phenylphenyl)phenyl]aniline
CID 170401432
3-(3-methyl-1-benzofuran-2-yl)-N,N-bis[4-(4-phenylphenyl)phenyl]aniline
CID 170526399
N-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]-N-phenylnaphthalen-2-amine
CID 170399243
N-(4-phenanthren-2-ylphenyl)-3-phenyl-N-[3-(3-phenyl-1-benzofuran-2-yl)phenyl]aniline
CID 170526121
3-(3-tert-butyl-1-benzofuran-2-yl)-N-(4-phenanthren-2-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline
CID 170401079
N-[4-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]phenyl]-4-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline
CID 170401544
N-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]-4-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline
CID 170399267
N-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]-N-(4-phenanthren-9-ylphenyl)-4-phenylaniline
CID 170399255
N-[4-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]phenyl]-N-(4-phenanthren-9-ylphenyl)-4-phenylaniline
CID 170401473
4-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]-N-[4-(4-naphthalen-1-ylphenyl)phenyl]-N-phenylaniline
CID 170401348

Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-1-benzofuran-2-yl)-N-(4-phenanthren-2-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline?
The IUPAC name of 3-(3-methyl-1-benzofuran-2-yl)-N-(4-phenanthren-2-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline (CID 170400365) is 3-(3-methyl-1-benzofuran-2-yl)-N-(4-phenanthren-2-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline.
What is the SMILES notation for 3-(3-methyl-1-benzofuran-2-yl)-N-(4-phenanthren-2-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline?
The canonical SMILES for 3-(3-methyl-1-benzofuran-2-yl)-N-(4-phenanthren-2-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline is Cc1c(-c2cccc(N(c3ccc(-c4ccc(-c5ccccc5)cc4)cc3)c3ccc(-c4ccc5c(ccc6ccccc65)c4)cc3)c2)oc2ccccc12.
What is the InChIKey of 3-(3-methyl-1-benzofuran-2-yl)-N-(4-phenanthren-2-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline?
The InChIKey is XGWNHSIILXQQEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H37NO/c1-36-49-15-7-8-17-52(49)55-53(36)45-13-9-14-48(35-45)54(46-29-24-40(25-30-46)39-20-18-38(19-21-39)37-10-3-2-4-11-37)47-31-26-41(27-32-47)43-28-33-51-44(34-43)23-22-42-12-5-6-16-50(42)51/h2-35H,1H3.
What are the key properties of 3-(3-methyl-1-benzofuran-2-yl)-N-(4-phenanthren-2-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline?
3-(3-methyl-1-benzofuran-2-yl)-N-(4-phenanthren-2-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline has a molecular weight of 703.89 g/mol, XLogP of 15.19, 7 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-(4-phenanthren-2-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline is sourced from PubChem (CID 170400365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).