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

C68H45NO — CID 170401670

IUPACN-(4-naphthalen-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-4-[4-[3-(3-phenyl-1-benzofuran-2-yl)phenyl]phenyl]aniline
SMILESc1ccc(-c2c(-c3cccc(-c4ccc(-c5ccc(N(c6ccc(-c7ccc8ccccc8c7)cc6)c6ccc(-c7cc8ccccc8c8ccccc78)cc6)cc5)cc4)c3)oc3ccccc23)cc1
InChIInChI=1S/C68H45NO/c1-2-14-52(15-3-1)67-64-23-10-11-24-66(64)70-68(67)57-19-12-18-54(44-57)49-27-25-47(26-28-49)48-31-37-58(38-32-48)69(59-39-33-50(34-40-59)55-30-29-46-13-4-5-16-53(46)43-55)60-41-35-51(36-42-60)65-45-56-17-6-7-20-61(56)62-21-8-9-22-63(62)65/h1-45H
InChIKeyBKRQEUZHKTVRJZ-UHFFFAOYSA-N
MW892.11 g/mol
LogP19.36
Rot. Bonds9

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

N-(4-naphthalen-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-4-[4-[3-(3-phenyl-1-benzofuran-2-yl)phenyl]phenyl]aniline (PubChem CID 170401670) has the molecular formula C68H45NO and a molecular weight of 892.11 g/mol. Its IUPAC name is N-(4-naphthalen-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-4-[4-[3-(3-phenyl-1-benzofuran-2-yl)phenyl]phenyl]aniline.

Molecular Properties

Compound NameN-(4-naphthalen-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-4-[4-[3-(3-phenyl-1-benzofuran-2-yl)phenyl]phenyl]aniline
PubChem CID170401670
Molecular FormulaC68H45NO
Molecular Weight892.11 g/mol
Exact Mass891.35
IUPAC NameN-(4-naphthalen-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-4-[4-[3-(3-phenyl-1-benzofuran-2-yl)phenyl]phenyl]aniline
SMILESc1ccc(-c2c(-c3cccc(-c4ccc(-c5ccc(N(c6ccc(-c7ccc8ccccc8c7)cc6)c6ccc(-c7cc8ccccc8c8ccccc78)cc6)cc5)cc4)c3)oc3ccccc23)cc1
InChIInChI=1S/C68H45NO/c1-2-14-52(15-3-1)67-64-23-10-11-24-66(64)70-68(67)57-19-12-18-54(44-57)49-27-25-47(26-28-49)48-31-37-58(38-32-48)69(59-39-33-50(34-40-59)55-30-29-46-13-4-5-16-53(46)43-55)60-41-35-51(36-42-60)65-45-56-17-6-7-20-61(56)62-21-8-9-22-63(62)65/h1-45H
InChIKeyBKRQEUZHKTVRJZ-UHFFFAOYSA-N
XLogP19.36
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500892.11
LogP ≤ 519.36
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

4-(3-naphthalen-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-N-[4-[3-(3-phenyl-1-benzofuran-2-yl)phenyl]phenyl]aniline
CID 170402257
3-naphthalen-2-yl-N-(4-phenanthren-9-ylphenyl)-N-[4-[3-(3-phenyl-1-benzofuran-2-yl)phenyl]phenyl]aniline
CID 170402242
N-(4-phenanthren-9-ylphenyl)-4-[3-(3-phenyl-1-benzofuran-2-yl)phenyl]-N-[4-(3-phenylphenyl)phenyl]aniline
CID 170399040
N-(4-phenanthren-9-ylphenyl)-4-[3-(3-phenyl-1-benzofuran-2-yl)phenyl]-N-[4-(2-phenylphenyl)phenyl]aniline
CID 170399042
N-(4-naphthalen-2-ylphenyl)-4-[3-(3-phenyl-1-benzofuran-2-yl)phenyl]-N-[4-(3-phenylphenyl)phenyl]aniline
CID 170399078
N-(4-naphthalen-2-ylphenyl)-4-[4-[3-(3-phenyl-1-benzofuran-2-yl)phenyl]phenyl]-N-[4-(3-phenylphenyl)phenyl]aniline
CID 170401801
N-(4-phenanthren-2-ylphenyl)-N-[4-[4-[3-(3-phenyl-1-benzofuran-2-yl)phenyl]phenyl]phenyl]-4-(4-phenylphenyl)aniline
CID 170401634
3-naphthalen-2-yl-N-phenyl-N-[4-[3-(3-phenyl-1-benzofuran-2-yl)phenyl]phenyl]aniline
CID 170402234
N-naphthalen-2-yl-N-[4-[3-(3-phenyl-1-benzofuran-2-yl)phenyl]phenyl]naphthalen-2-amine
CID 170399013
N-[4-(3-naphthalen-2-ylphenyl)phenyl]-2-phenyl-N-[4-[3-(3-phenyl-1-benzofuran-2-yl)phenyl]phenyl]aniline
CID 170402264
N-[4-[3-(3-phenyl-1-benzofuran-2-yl)phenyl]phenyl]-N-[4-[2-(2-phenylphenyl)phenyl]phenyl]phenanthren-2-amine
CID 170399133
N-(4-phenanthren-2-ylphenyl)-3-phenyl-N-[3-(3-phenyl-1-benzofuran-2-yl)phenyl]aniline
CID 170526121

Frequently Asked Questions

What is the IUPAC name of N-(4-naphthalen-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-4-[4-[3-(3-phenyl-1-benzofuran-2-yl)phenyl]phenyl]aniline?
The IUPAC name of N-(4-naphthalen-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-4-[4-[3-(3-phenyl-1-benzofuran-2-yl)phenyl]phenyl]aniline (CID 170401670) is N-(4-naphthalen-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-4-[4-[3-(3-phenyl-1-benzofuran-2-yl)phenyl]phenyl]aniline.
What is the SMILES notation for N-(4-naphthalen-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-4-[4-[3-(3-phenyl-1-benzofuran-2-yl)phenyl]phenyl]aniline?
The canonical SMILES for N-(4-naphthalen-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-4-[4-[3-(3-phenyl-1-benzofuran-2-yl)phenyl]phenyl]aniline is c1ccc(-c2c(-c3cccc(-c4ccc(-c5ccc(N(c6ccc(-c7ccc8ccccc8c7)cc6)c6ccc(-c7cc8ccccc8c8ccccc78)cc6)cc5)cc4)c3)oc3ccccc23)cc1.
What is the InChIKey of N-(4-naphthalen-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-4-[4-[3-(3-phenyl-1-benzofuran-2-yl)phenyl]phenyl]aniline?
The InChIKey is BKRQEUZHKTVRJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H45NO/c1-2-14-52(15-3-1)67-64-23-10-11-24-66(64)70-68(67)57-19-12-18-54(44-57)49-27-25-47(26-28-49)48-31-37-58(38-32-48)69(59-39-33-50(34-40-59)55-30-29-46-13-4-5-16-53(46)43-55)60-41-35-51(36-42-60)65-45-56-17-6-7-20-61(56)62-21-8-9-22-63(62)65/h1-45H.
What are the key properties of N-(4-naphthalen-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-4-[4-[3-(3-phenyl-1-benzofuran-2-yl)phenyl]phenyl]aniline?
N-(4-naphthalen-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-4-[4-[3-(3-phenyl-1-benzofuran-2-yl)phenyl]phenyl]aniline has a molecular weight of 892.11 g/mol, XLogP of 19.36, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-naphthalen-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-4-[4-[3-(3-phenyl-1-benzofuran-2-yl)phenyl]phenyl]aniline is sourced from PubChem (CID 170401670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).