N-[4-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]phenyl]-N-(4-phenanthren-9-ylphenyl)-4-phenylaniline

C59H41NO — CID 170401473

IUPACN-[4-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]phenyl]-N-(4-phenanthren-9-ylphenyl)-4-phenylaniline
SMILESCc1c(-c2cccc(-c3ccc(-c4ccc(N(c5ccc(-c6ccccc6)cc5)c5ccc(-c6cc7ccccc7c7ccccc67)cc5)cc4)cc3)c2)oc2ccccc12
InChIInChI=1S/C59H41NO/c1-40-53-17-9-10-21-58(53)61-59(40)49-16-11-15-47(38-49)45-24-22-42(23-25-45)44-28-34-51(35-29-44)60(50-32-26-43(27-33-50)41-12-3-2-4-13-41)52-36-30-46(31-37-52)57-39-48-14-5-6-18-54(48)55-19-7-8-20-56(55)57/h2-39H,1H3
InChIKeyXLSHDJQDWLRHBO-UHFFFAOYSA-N
MW779.98 g/mol
LogP16.85
Rot. Bonds8

About N-[4-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]phenyl]-N-(4-phenanthren-9-ylphenyl)-4-phenylaniline

N-[4-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]phenyl]-N-(4-phenanthren-9-ylphenyl)-4-phenylaniline (PubChem CID 170401473) has the molecular formula C59H41NO and a molecular weight of 779.98 g/mol. Its IUPAC name is N-[4-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]phenyl]-N-(4-phenanthren-9-ylphenyl)-4-phenylaniline.

Molecular Properties

Compound NameN-[4-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]phenyl]-N-(4-phenanthren-9-ylphenyl)-4-phenylaniline
PubChem CID170401473
Molecular FormulaC59H41NO
Molecular Weight779.98 g/mol
Exact Mass779.32
IUPAC NameN-[4-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]phenyl]-N-(4-phenanthren-9-ylphenyl)-4-phenylaniline
SMILESCc1c(-c2cccc(-c3ccc(-c4ccc(N(c5ccc(-c6ccccc6)cc5)c5ccc(-c6cc7ccccc7c7ccccc67)cc5)cc4)cc3)c2)oc2ccccc12
InChIInChI=1S/C59H41NO/c1-40-53-17-9-10-21-58(53)61-59(40)49-16-11-15-47(38-49)45-24-22-42(23-25-45)44-28-34-51(35-29-44)60(50-32-26-43(27-33-50)41-12-3-2-4-13-41)52-36-30-46(31-37-52)57-39-48-14-5-6-18-54(48)55-19-7-8-20-56(55)57/h2-39H,1H3
InChIKeyXLSHDJQDWLRHBO-UHFFFAOYSA-N
XLogP16.85
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.98
LogP ≤ 516.85
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-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]-N-(4-phenanthren-9-ylphenyl)-4-phenylaniline
CID 170399255
4-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]-N-(4-phenanthren-9-ylphenyl)-N-[4-[2-(2-phenylphenyl)phenyl]phenyl]aniline
CID 170401572
4-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]-N-(4-phenanthren-2-ylphenyl)-N-[4-(2-phenylphenyl)phenyl]aniline
CID 170401432
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
N-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]-4-(4-phenylphenyl)-N-[4-(2-phenylphenyl)phenyl]aniline
CID 170399271
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
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-(3-phenylphenyl)phenyl]phenanthren-9-amine
CID 170401534
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-phenanthren-9-ylphenyl)aniline
CID 170400353
4-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]-N-(4-naphthalen-1-ylphenyl)-N-[4-[2-(2-phenylphenyl)phenyl]phenyl]aniline
CID 170401577

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]phenyl]-N-(4-phenanthren-9-ylphenyl)-4-phenylaniline?
The IUPAC name of N-[4-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]phenyl]-N-(4-phenanthren-9-ylphenyl)-4-phenylaniline (CID 170401473) is N-[4-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]phenyl]-N-(4-phenanthren-9-ylphenyl)-4-phenylaniline.
What is the SMILES notation for N-[4-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]phenyl]-N-(4-phenanthren-9-ylphenyl)-4-phenylaniline?
The canonical SMILES for N-[4-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]phenyl]-N-(4-phenanthren-9-ylphenyl)-4-phenylaniline is Cc1c(-c2cccc(-c3ccc(-c4ccc(N(c5ccc(-c6ccccc6)cc5)c5ccc(-c6cc7ccccc7c7ccccc67)cc5)cc4)cc3)c2)oc2ccccc12.
What is the InChIKey of N-[4-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]phenyl]-N-(4-phenanthren-9-ylphenyl)-4-phenylaniline?
The InChIKey is XLSHDJQDWLRHBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H41NO/c1-40-53-17-9-10-21-58(53)61-59(40)49-16-11-15-47(38-49)45-24-22-42(23-25-45)44-28-34-51(35-29-44)60(50-32-26-43(27-33-50)41-12-3-2-4-13-41)52-36-30-46(31-37-52)57-39-48-14-5-6-18-54(48)55-19-7-8-20-56(55)57/h2-39H,1H3.
What are the key properties of N-[4-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]phenyl]-N-(4-phenanthren-9-ylphenyl)-4-phenylaniline?
N-[4-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]phenyl]-N-(4-phenanthren-9-ylphenyl)-4-phenylaniline has a molecular weight of 779.98 g/mol, XLogP of 16.85, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[3-(3-methyl-1-benzofuran-2-yl)phenyl]phenyl]phenyl]-N-(4-phenanthren-9-ylphenyl)-4-phenylaniline is sourced from PubChem (CID 170401473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).