N-(2-naphtho[1,2-b][1]benzofuran-10-ylphenyl)-N-(4-phenanthren-1-ylphenyl)dibenzothiophen-4-amine

C54H33NOS — CID 174282856

IUPACN-(2-naphtho[1,2-b][1]benzofuran-10-ylphenyl)-N-(4-phenanthren-1-ylphenyl)dibenzothiophen-4-amine
SMILESc1ccc(N(c2ccc(-c3cccc4c3ccc3ccccc34)cc2)c2cccc3c2sc2ccccc23)c(-c2cccc3c2oc2c4ccccc4ccc32)c1
InChIInChI=1S/C54H33NOS/c1-3-14-38-34(12-1)28-32-42-39(18-9-19-41(38)42)36-26-30-37(31-27-36)55(50-24-11-22-48-44-17-6-8-25-51(44)57-54(48)50)49-23-7-5-16-43(49)45-20-10-21-46-47-33-29-35-13-2-4-15-40(35)52(47)56-53(45)46/h1-33H
InChIKeyPVLJSNVVIAIDEC-UHFFFAOYSA-N
MW743.93 g/mol
LogP16.22
Rot. Bonds5

About N-(2-naphtho[1,2-b][1]benzofuran-10-ylphenyl)-N-(4-phenanthren-1-ylphenyl)dibenzothiophen-4-amine

N-(2-naphtho[1,2-b][1]benzofuran-10-ylphenyl)-N-(4-phenanthren-1-ylphenyl)dibenzothiophen-4-amine (PubChem CID 174282856) 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-10-ylphenyl)-N-(4-phenanthren-1-ylphenyl)dibenzothiophen-4-amine.

Molecular Properties

Compound NameN-(2-naphtho[1,2-b][1]benzofuran-10-ylphenyl)-N-(4-phenanthren-1-ylphenyl)dibenzothiophen-4-amine
PubChem CID174282856
Molecular FormulaC54H33NOS
Molecular Weight743.93 g/mol
Exact Mass743.23
IUPAC NameN-(2-naphtho[1,2-b][1]benzofuran-10-ylphenyl)-N-(4-phenanthren-1-ylphenyl)dibenzothiophen-4-amine
SMILESc1ccc(N(c2ccc(-c3cccc4c3ccc3ccccc34)cc2)c2cccc3c2sc2ccccc23)c(-c2cccc3c2oc2c4ccccc4ccc32)c1
InChIInChI=1S/C54H33NOS/c1-3-14-38-34(12-1)28-32-42-39(18-9-19-41(38)42)36-26-30-37(31-27-36)55(50-24-11-22-48-44-17-6-8-25-51(44)57-54(48)50)49-23-7-5-16-43(49)45-20-10-21-46-47-33-29-35-13-2-4-15-40(35)52(47)56-53(45)46/h1-33H
InChIKeyPVLJSNVVIAIDEC-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-(2-naphtho[1,2-b][1]benzofuran-10-ylphenyl)-N-(4-phenanthren-1-ylphenyl)-2-(4-phenylphenyl)aniline
CID 174274854
N-dibenzothiophen-4-yl-N-(4-naphthalen-1-ylphenyl)dibenzothiophen-4-amine
CID 138718869
N-dibenzothiophen-4-yl-10-phenyl-N-(4-phenylphenyl)naphtho[1,2-b][1]benzofuran-8-amine
CID 170239541
N-dibenzothiophen-4-yl-9-phenyl-N-(4-phenylphenyl)naphtho[1,2-b][1]benzofuran-10-amine
CID 170675705
N-dibenzothiophen-4-yl-10-[4-(3,5-diphenylphenyl)phenyl]-N-(4-phenylphenyl)naphtho[1,2-b][1]benzofuran-8-amine
CID 170243061
N-(4-dibenzothiophen-4-ylphenyl)-N-(2-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-2-phenylaniline
CID 166939738
N-dibenzothiophen-4-yl-N-[4-(8-phenylnaphthalen-1-yl)phenyl]naphtho[1,2-b][1]benzofuran-7-amine
CID 171738816
N-dibenzothiophen-4-yl-8-phenyl-N-(4-phenylphenyl)naphtho[1,2-b][1]benzofuran-9-amine
CID 170675043
N-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]dibenzothiophen-4-amine
CID 166938730
N-dibenzofuran-1-yl-N-(4-dibenzothiophen-4-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine
CID 171737320
N-(4-phenanthren-2-ylphenyl)-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]dibenzothiophen-4-amine
CID 172502003
N-(2-dibenzothiophen-4-ylphenyl)-2-naphthalen-1-yl-N-(4-naphthalen-1-ylphenyl)aniline
CID 167325795

Frequently Asked Questions

What is the IUPAC name of N-(2-naphtho[1,2-b][1]benzofuran-10-ylphenyl)-N-(4-phenanthren-1-ylphenyl)dibenzothiophen-4-amine?
The IUPAC name of N-(2-naphtho[1,2-b][1]benzofuran-10-ylphenyl)-N-(4-phenanthren-1-ylphenyl)dibenzothiophen-4-amine (CID 174282856) is N-(2-naphtho[1,2-b][1]benzofuran-10-ylphenyl)-N-(4-phenanthren-1-ylphenyl)dibenzothiophen-4-amine.
What is the SMILES notation for N-(2-naphtho[1,2-b][1]benzofuran-10-ylphenyl)-N-(4-phenanthren-1-ylphenyl)dibenzothiophen-4-amine?
The canonical SMILES for N-(2-naphtho[1,2-b][1]benzofuran-10-ylphenyl)-N-(4-phenanthren-1-ylphenyl)dibenzothiophen-4-amine is c1ccc(N(c2ccc(-c3cccc4c3ccc3ccccc34)cc2)c2cccc3c2sc2ccccc23)c(-c2cccc3c2oc2c4ccccc4ccc32)c1.
What is the InChIKey of N-(2-naphtho[1,2-b][1]benzofuran-10-ylphenyl)-N-(4-phenanthren-1-ylphenyl)dibenzothiophen-4-amine?
The InChIKey is PVLJSNVVIAIDEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H33NOS/c1-3-14-38-34(12-1)28-32-42-39(18-9-19-41(38)42)36-26-30-37(31-27-36)55(50-24-11-22-48-44-17-6-8-25-51(44)57-54(48)50)49-23-7-5-16-43(49)45-20-10-21-46-47-33-29-35-13-2-4-15-40(35)52(47)56-53(45)46/h1-33H.
What are the key properties of N-(2-naphtho[1,2-b][1]benzofuran-10-ylphenyl)-N-(4-phenanthren-1-ylphenyl)dibenzothiophen-4-amine?
N-(2-naphtho[1,2-b][1]benzofuran-10-ylphenyl)-N-(4-phenanthren-1-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-(2-naphtho[1,2-b][1]benzofuran-10-ylphenyl)-N-(4-phenanthren-1-ylphenyl)dibenzothiophen-4-amine is sourced from PubChem (CID 174282856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).