N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-(4-dibenzofuran-4-ylphenyl)dibenzothiophen-4-amine

C52H39NOS — CID 170300693

IUPACN-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-(4-dibenzofuran-4-ylphenyl)dibenzothiophen-4-amine
SMILESc1ccc(N(c2ccc(-c3cccc4c3oc3ccccc34)cc2)c2cccc3c2sc2ccccc23)c(-c2cccc3cccc(C4CCCCC4)c23)c1
InChIInChI=1S/C52H39NOS/c1-2-14-34(15-3-1)38-21-10-16-36-17-11-23-43(50(36)38)40-18-4-7-26-46(40)53(47-27-13-25-45-42-20-6-9-29-49(42)55-52(45)47)37-32-30-35(31-33-37)39-22-12-24-44-41-19-5-8-28-48(41)54-51(39)44/h4-13,16-34H,1-3,14-15H2
InChIKeyHEMRAZZEDJLRNX-UHFFFAOYSA-N
MW725.96 g/mol
LogP15.96
Rot. Bonds6

About N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-(4-dibenzofuran-4-ylphenyl)dibenzothiophen-4-amine

N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-(4-dibenzofuran-4-ylphenyl)dibenzothiophen-4-amine (PubChem CID 170300693) has the molecular formula C52H39NOS and a molecular weight of 725.96 g/mol. Its IUPAC name is N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-(4-dibenzofuran-4-ylphenyl)dibenzothiophen-4-amine.

Molecular Properties

Compound NameN-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-(4-dibenzofuran-4-ylphenyl)dibenzothiophen-4-amine
PubChem CID170300693
Molecular FormulaC52H39NOS
Molecular Weight725.96 g/mol
Exact Mass725.28
IUPAC NameN-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-(4-dibenzofuran-4-ylphenyl)dibenzothiophen-4-amine
SMILESc1ccc(N(c2ccc(-c3cccc4c3oc3ccccc34)cc2)c2cccc3c2sc2ccccc23)c(-c2cccc3cccc(C4CCCCC4)c23)c1
InChIInChI=1S/C52H39NOS/c1-2-14-34(15-3-1)38-21-10-16-36-17-11-23-43(50(36)38)40-18-4-7-26-46(40)53(47-27-13-25-45-42-20-6-9-29-49(42)55-52(45)47)37-32-30-35(31-33-37)39-22-12-24-44-41-19-5-8-28-48(41)54-51(39)44/h4-13,16-34H,1-3,14-15H2
InChIKeyHEMRAZZEDJLRNX-UHFFFAOYSA-N
XLogP15.96
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.96
LogP ≤ 515.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-(2-dibenzothiophen-4-ylphenyl)dibenzofuran-3-amine
CID 170300822
N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-2-dibenzofuran-2-yl-N-(4-dibenzofuran-4-ylphenyl)aniline
CID 170300560
N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-(4-dibenzothiophen-4-ylphenyl)-2-phenylaniline
CID 170296118
2-(8-cyclohexylnaphthalen-1-yl)-N-(3-dibenzofuran-2-ylphenyl)-N-(2-dibenzothiophen-4-ylphenyl)aniline
CID 170300719
N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-(4-dibenzothiophen-1-ylphenyl)dibenzofuran-1-amine
CID 170300855
N-(4-tert-butylphenyl)-N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]dibenzothiophen-4-amine
CID 170295830
N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-naphthalen-1-yldibenzothiophen-4-amine
CID 170300950
N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-(4-dibenzofuran-4-ylphenyl)-2-(9,9-dimethylfluoren-4-yl)aniline
CID 170302893
N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-(4-cyclopropa[a]inden-3-ylphenyl)dibenzothiophen-4-amine
CID 170300953
2-(4-tert-butylphenyl)-N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-(4-dibenzothiophen-4-ylphenyl)aniline
CID 170295842
N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-(2-dibenzofuran-4-ylphenyl)naphthalen-2-amine
CID 170300885
2-(8-cyclohexylnaphthalen-1-yl)-N-(4-dibenzofuran-4-ylphenyl)-N-[4-(9,9-dimethylfluoren-2-yl)phenyl]aniline
CID 170302895

Frequently Asked Questions

What is the IUPAC name of N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-(4-dibenzofuran-4-ylphenyl)dibenzothiophen-4-amine?
The IUPAC name of N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-(4-dibenzofuran-4-ylphenyl)dibenzothiophen-4-amine (CID 170300693) is N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-(4-dibenzofuran-4-ylphenyl)dibenzothiophen-4-amine.
What is the SMILES notation for N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-(4-dibenzofuran-4-ylphenyl)dibenzothiophen-4-amine?
The canonical SMILES for N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-(4-dibenzofuran-4-ylphenyl)dibenzothiophen-4-amine is c1ccc(N(c2ccc(-c3cccc4c3oc3ccccc34)cc2)c2cccc3c2sc2ccccc23)c(-c2cccc3cccc(C4CCCCC4)c23)c1.
What is the InChIKey of N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-(4-dibenzofuran-4-ylphenyl)dibenzothiophen-4-amine?
The InChIKey is HEMRAZZEDJLRNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H39NOS/c1-2-14-34(15-3-1)38-21-10-16-36-17-11-23-43(50(36)38)40-18-4-7-26-46(40)53(47-27-13-25-45-42-20-6-9-29-49(42)55-52(45)47)37-32-30-35(31-33-37)39-22-12-24-44-41-19-5-8-28-48(41)54-51(39)44/h4-13,16-34H,1-3,14-15H2.
What are the key properties of N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-(4-dibenzofuran-4-ylphenyl)dibenzothiophen-4-amine?
N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-(4-dibenzofuran-4-ylphenyl)dibenzothiophen-4-amine has a molecular weight of 725.96 g/mol, XLogP of 15.96, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-(4-dibenzofuran-4-ylphenyl)dibenzothiophen-4-amine is sourced from PubChem (CID 170300693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).