N-(2-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-N-(4-phenanthren-2-ylphenyl)dibenzothiophen-3-amine

C54H33NOS — CID 166939205

IUPACN-(2-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-N-(4-phenanthren-2-ylphenyl)dibenzothiophen-3-amine
SMILESc1ccc(N(c2ccc(-c3ccc4c(ccc5ccccc54)c3)cc2)c2ccc3c(c2)sc2ccccc23)c(-c2cccc3oc4c5ccccc5ccc4c23)c1
InChIInChI=1S/C54H33NOS/c1-3-12-41-35(10-1)20-21-38-32-37(25-29-42(38)41)34-22-26-39(27-23-34)55(40-28-31-46-45-15-6-8-19-51(45)57-52(46)33-40)49-17-7-5-14-44(49)47-16-9-18-50-53(47)48-30-24-36-11-2-4-13-43(36)54(48)56-50/h1-33H
InChIKeyINEHRRAQENBDOB-UHFFFAOYSA-N
MW743.93 g/mol
LogP16.22
Rot. Bonds5

About N-(2-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-N-(4-phenanthren-2-ylphenyl)dibenzothiophen-3-amine

N-(2-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-N-(4-phenanthren-2-ylphenyl)dibenzothiophen-3-amine (PubChem CID 166939205) has the molecular formula C54H33NOS and a molecular weight of 743.93 g/mol. Its IUPAC name is N-(2-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-N-(4-phenanthren-2-ylphenyl)dibenzothiophen-3-amine.

Molecular Properties

Compound NameN-(2-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-N-(4-phenanthren-2-ylphenyl)dibenzothiophen-3-amine
PubChem CID166939205
Molecular FormulaC54H33NOS
Molecular Weight743.93 g/mol
Exact Mass743.23
IUPAC NameN-(2-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-N-(4-phenanthren-2-ylphenyl)dibenzothiophen-3-amine
SMILESc1ccc(N(c2ccc(-c3ccc4c(ccc5ccccc54)c3)cc2)c2ccc3c(c2)sc2ccccc23)c(-c2cccc3oc4c5ccccc5ccc4c23)c1
InChIInChI=1S/C54H33NOS/c1-3-12-41-35(10-1)20-21-38-32-37(25-29-42(38)41)34-22-26-39(27-23-34)55(40-28-31-46-45-15-6-8-19-51(45)57-52(46)33-40)49-17-7-5-14-44(49)47-16-9-18-50-53(47)48-30-24-36-11-2-4-13-43(36)54(48)56-50/h1-33H
InChIKeyINEHRRAQENBDOB-UHFFFAOYSA-N
XLogP16.22
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.93
LogP ≤ 516.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

N-(4-dibenzothiophen-2-ylphenyl)-2-naphtho[1,2-b][1]benzofuran-7-yl-N-phenylaniline
CID 167330057
N-dibenzothiophen-3-yl-N-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine
CID 171737995
N-dibenzothiophen-3-yl-N-[4-(4-naphthalen-1-ylphenyl)phenyl]naphtho[1,2-b][1]benzofuran-7-amine
CID 171738900
N-(4-dibenzothiophen-3-ylphenyl)-N-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)dibenzothiophen-3-amine
CID 166938900
N-(4-dibenzofuran-2-ylphenyl)-2-naphtho[1,2-b][1]benzofuran-7-yl-N-(4-phenanthren-2-ylphenyl)aniline
CID 167329386
N-(4-dibenzothiophen-2-ylphenyl)-N-(2-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-2-phenylaniline
CID 166939739
N-(4-naphthalen-2-ylphenyl)-N-[4-(4-naphthalen-2-ylphenyl)phenyl]-2-naphtho[1,2-b][1]benzofuran-7-ylaniline
CID 167330356
N-(4-dibenzothiophen-2-ylphenyl)-N-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)dibenzothiophen-3-amine
CID 167329645
N-(2-dibenzothiophen-1-ylphenyl)-N-(4-naphthalen-2-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine
CID 171738192
N-[4-(9,9-dimethylfluoren-1-yl)phenyl]-N-(2-naphtho[1,2-b][1]benzofuran-7-ylphenyl)dibenzothiophen-3-amine
CID 167330802
N-(4-naphthalen-2-ylphenyl)-2-naphtho[1,2-b][1]benzofuran-7-yl-N-(4-phenanthren-9-ylphenyl)aniline
CID 167330258
N-dibenzothiophen-3-yl-N-[4-(3,5-diphenylphenyl)phenyl]naphtho[1,2-b][1]benzofuran-7-amine
CID 171737953

Frequently Asked Questions

What is the IUPAC name of N-(2-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-N-(4-phenanthren-2-ylphenyl)dibenzothiophen-3-amine?
The IUPAC name of N-(2-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-N-(4-phenanthren-2-ylphenyl)dibenzothiophen-3-amine (CID 166939205) is N-(2-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-N-(4-phenanthren-2-ylphenyl)dibenzothiophen-3-amine.
What is the SMILES notation for N-(2-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-N-(4-phenanthren-2-ylphenyl)dibenzothiophen-3-amine?
The canonical SMILES for N-(2-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-N-(4-phenanthren-2-ylphenyl)dibenzothiophen-3-amine is c1ccc(N(c2ccc(-c3ccc4c(ccc5ccccc54)c3)cc2)c2ccc3c(c2)sc2ccccc23)c(-c2cccc3oc4c5ccccc5ccc4c23)c1.
What is the InChIKey of N-(2-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-N-(4-phenanthren-2-ylphenyl)dibenzothiophen-3-amine?
The InChIKey is INEHRRAQENBDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H33NOS/c1-3-12-41-35(10-1)20-21-38-32-37(25-29-42(38)41)34-22-26-39(27-23-34)55(40-28-31-46-45-15-6-8-19-51(45)57-52(46)33-40)49-17-7-5-14-44(49)47-16-9-18-50-53(47)48-30-24-36-11-2-4-13-43(36)54(48)56-50/h1-33H.
What are the key properties of N-(2-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-N-(4-phenanthren-2-ylphenyl)dibenzothiophen-3-amine?
N-(2-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-N-(4-phenanthren-2-ylphenyl)dibenzothiophen-3-amine has a molecular weight of 743.93 g/mol, XLogP of 16.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-N-(4-phenanthren-2-ylphenyl)dibenzothiophen-3-amine is sourced from PubChem (CID 166939205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).