N-(3-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-N-(4-phenanthren-9-ylphenyl)dibenzothiophen-4-amine

C54H33NOS — CID 167330674

IUPACN-(3-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-N-(4-phenanthren-9-ylphenyl)dibenzothiophen-4-amine
SMILESc1cc(-c2cccc3oc4c5ccccc5ccc4c23)cc(N(c2ccc(-c3cc4ccccc4c4ccccc34)cc2)c2cccc3c2sc2ccccc23)c1
InChIInChI=1S/C54H33NOS/c1-4-17-42-34(12-1)28-31-47-52-41(21-11-24-50(52)56-53(42)47)36-14-9-15-39(32-36)55(49-23-10-22-46-45-20-7-8-25-51(45)57-54(46)49)38-29-26-35(27-30-38)48-33-37-13-2-3-16-40(37)43-18-5-6-19-44(43)48/h1-33H
InChIKeyCMGYTHWBMMCQHR-UHFFFAOYSA-N
MW743.93 g/mol
LogP16.22
Rot. Bonds5

About N-(3-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-N-(4-phenanthren-9-ylphenyl)dibenzothiophen-4-amine

N-(3-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-N-(4-phenanthren-9-ylphenyl)dibenzothiophen-4-amine (PubChem CID 167330674) has the molecular formula C54H33NOS and a molecular weight of 743.93 g/mol. Its IUPAC name is N-(3-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-N-(4-phenanthren-9-ylphenyl)dibenzothiophen-4-amine.

Molecular Properties

Compound NameN-(3-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-N-(4-phenanthren-9-ylphenyl)dibenzothiophen-4-amine
PubChem CID167330674
Molecular FormulaC54H33NOS
Molecular Weight743.93 g/mol
Exact Mass743.23
IUPAC NameN-(3-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-N-(4-phenanthren-9-ylphenyl)dibenzothiophen-4-amine
SMILESc1cc(-c2cccc3oc4c5ccccc5ccc4c23)cc(N(c2ccc(-c3cc4ccccc4c4ccccc34)cc2)c2cccc3c2sc2ccccc23)c1
InChIInChI=1S/C54H33NOS/c1-4-17-42-34(12-1)28-31-47-52-41(21-11-24-50(52)56-53(42)47)36-14-9-15-39(32-36)55(49-23-10-22-46-45-20-7-8-25-51(45)57-54(46)49)38-29-26-35(27-30-38)48-33-37-13-2-3-16-40(37)43-18-5-6-19-44(43)48/h1-33H
InChIKeyCMGYTHWBMMCQHR-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-(3-naphthalen-2-ylphenyl)-N-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)dibenzothiophen-4-amine
CID 167331318
N-(4-dibenzothiophen-4-ylphenyl)-N-(3-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-2-phenylaniline
CID 163779199
N-(3-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-N-(2-phenylphenyl)dibenzothiophen-4-amine
CID 167331011
N-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]dibenzothiophen-4-amine
CID 166938730
N-(3-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-N-(4-phenanthren-9-ylphenyl)dibenzofuran-4-amine
CID 167330132
N-(3-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-N-(4-phenanthren-9-ylphenyl)dibenzofuran-1-amine
CID 167330620
N-(3-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-N-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)naphthalen-1-amine
CID 167330924
N-dibenzothiophen-4-yl-N-[4-(8-phenylnaphthalen-1-yl)phenyl]naphtho[1,2-b][1]benzofuran-7-amine
CID 171738816
N-(3-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-N-(4-phenylphenyl)phenanthren-1-amine
CID 166939869
N-(3-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-9-ylphenyl)dibenzofuran-1-amine
CID 155624044
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-[4-(3,5-diphenylphenyl)phenyl]-3-naphtho[1,2-b][1]benzofuran-7-yl-N-(4-phenanthren-9-ylphenyl)aniline
CID 167331271

Frequently Asked Questions

What is the IUPAC name of N-(3-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-N-(4-phenanthren-9-ylphenyl)dibenzothiophen-4-amine?
The IUPAC name of N-(3-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-N-(4-phenanthren-9-ylphenyl)dibenzothiophen-4-amine (CID 167330674) is N-(3-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-N-(4-phenanthren-9-ylphenyl)dibenzothiophen-4-amine.
What is the SMILES notation for N-(3-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-N-(4-phenanthren-9-ylphenyl)dibenzothiophen-4-amine?
The canonical SMILES for N-(3-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-N-(4-phenanthren-9-ylphenyl)dibenzothiophen-4-amine is c1cc(-c2cccc3oc4c5ccccc5ccc4c23)cc(N(c2ccc(-c3cc4ccccc4c4ccccc34)cc2)c2cccc3c2sc2ccccc23)c1.
What is the InChIKey of N-(3-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-N-(4-phenanthren-9-ylphenyl)dibenzothiophen-4-amine?
The InChIKey is CMGYTHWBMMCQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H33NOS/c1-4-17-42-34(12-1)28-31-47-52-41(21-11-24-50(52)56-53(42)47)36-14-9-15-39(32-36)55(49-23-10-22-46-45-20-7-8-25-51(45)57-54(46)49)38-29-26-35(27-30-38)48-33-37-13-2-3-16-40(37)43-18-5-6-19-44(43)48/h1-33H.
What are the key properties of N-(3-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-N-(4-phenanthren-9-ylphenyl)dibenzothiophen-4-amine?
N-(3-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-N-(4-phenanthren-9-ylphenyl)dibenzothiophen-4-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-(3-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-N-(4-phenanthren-9-ylphenyl)dibenzothiophen-4-amine is sourced from PubChem (CID 167330674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).