N-(4-dibenzothiophen-2-ylphenyl)-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]dibenzothiophen-4-amine

C58H36N2S2 — CID 168781351

IUPACN-(4-dibenzothiophen-2-ylphenyl)-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]dibenzothiophen-4-amine
SMILESc1ccc(-n2c3cc(-c4ccc(N(c5ccc(-c6ccc7sc8ccccc8c7c6)cc5)c5cccc6c5sc5ccccc56)cc4)ccc3c3ccc4ccccc4c32)cc1
InChIInChI=1S/C58H36N2S2/c1-2-12-42(13-3-1)60-53-36-41(26-32-46(53)49-33-25-39-11-4-5-14-45(39)57(49)60)38-23-30-44(31-24-38)59(52-18-10-17-50-47-15-6-9-20-55(47)62-58(50)52)43-28-21-37(22-29-43)40-27-34-56-51(35-40)48-16-7-8-19-54(48)61-56/h1-36H
InChIKeyZTMBNIACYLMTPR-UHFFFAOYSA-N
MW825.07 g/mol
LogP17.48
Rot. Bonds6

About N-(4-dibenzothiophen-2-ylphenyl)-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]dibenzothiophen-4-amine

N-(4-dibenzothiophen-2-ylphenyl)-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]dibenzothiophen-4-amine (PubChem CID 168781351) has the molecular formula C58H36N2S2 and a molecular weight of 825.07 g/mol. Its IUPAC name is N-(4-dibenzothiophen-2-ylphenyl)-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]dibenzothiophen-4-amine.

Molecular Properties

Compound NameN-(4-dibenzothiophen-2-ylphenyl)-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]dibenzothiophen-4-amine
PubChem CID168781351
Molecular FormulaC58H36N2S2
Molecular Weight825.07 g/mol
Exact Mass824.23
IUPAC NameN-(4-dibenzothiophen-2-ylphenyl)-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]dibenzothiophen-4-amine
SMILESc1ccc(-n2c3cc(-c4ccc(N(c5ccc(-c6ccc7sc8ccccc8c7c6)cc5)c5cccc6c5sc5ccccc56)cc4)ccc3c3ccc4ccccc4c32)cc1
InChIInChI=1S/C58H36N2S2/c1-2-12-42(13-3-1)60-53-36-41(26-32-46(53)49-33-25-39-11-4-5-14-45(39)57(49)60)38-23-30-44(31-24-38)59(52-18-10-17-50-47-15-6-9-20-55(47)62-58(50)52)43-28-21-37(22-29-43)40-27-34-56-51(35-40)48-16-7-8-19-54(48)61-56/h1-36H
InChIKeyZTMBNIACYLMTPR-UHFFFAOYSA-N
XLogP17.48
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.07
LogP ≤ 517.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-phenanthren-3-ylphenyl)-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]dibenzothiophen-4-amine
CID 168781972
N-phenanthren-3-yl-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]dibenzothiophen-4-amine
CID 168782012
N-naphthalen-2-yl-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]dibenzothiophen-4-amine
CID 168782146
N-phenanthren-9-yl-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]dibenzothiophen-4-amine
CID 168781823
N-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]aniline
CID 168781344
4-dibenzothiophen-2-yl-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]-N-[4-[2-(2-phenylphenyl)phenyl]phenyl]aniline
CID 168781954
N-(4-dibenzothiophen-3-ylphenyl)-4-phenyl-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]aniline
CID 168781993
N-dibenzothiophen-1-yl-6-phenyl-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]dibenzothiophen-4-amine
CID 168781396
6-phenyl-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-1-amine
CID 168781429
N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]-N-(2-phenylphenyl)dibenzothiophen-3-amine
CID 168781643
N-dibenzothiophen-2-yl-11-phenyl-N-(3-phenylphenyl)benzo[a]carbazol-9-amine
CID 166847901
N-(4-phenanthren-9-ylphenyl)-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]dibenzothiophen-2-amine
CID 168781468

Frequently Asked Questions

What is the IUPAC name of N-(4-dibenzothiophen-2-ylphenyl)-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]dibenzothiophen-4-amine?
The IUPAC name of N-(4-dibenzothiophen-2-ylphenyl)-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]dibenzothiophen-4-amine (CID 168781351) is N-(4-dibenzothiophen-2-ylphenyl)-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]dibenzothiophen-4-amine.
What is the SMILES notation for N-(4-dibenzothiophen-2-ylphenyl)-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]dibenzothiophen-4-amine?
The canonical SMILES for N-(4-dibenzothiophen-2-ylphenyl)-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]dibenzothiophen-4-amine is c1ccc(-n2c3cc(-c4ccc(N(c5ccc(-c6ccc7sc8ccccc8c7c6)cc5)c5cccc6c5sc5ccccc56)cc4)ccc3c3ccc4ccccc4c32)cc1.
What is the InChIKey of N-(4-dibenzothiophen-2-ylphenyl)-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]dibenzothiophen-4-amine?
The InChIKey is ZTMBNIACYLMTPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H36N2S2/c1-2-12-42(13-3-1)60-53-36-41(26-32-46(53)49-33-25-39-11-4-5-14-45(39)57(49)60)38-23-30-44(31-24-38)59(52-18-10-17-50-47-15-6-9-20-55(47)62-58(50)52)43-28-21-37(22-29-43)40-27-34-56-51(35-40)48-16-7-8-19-54(48)61-56/h1-36H.
What are the key properties of N-(4-dibenzothiophen-2-ylphenyl)-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]dibenzothiophen-4-amine?
N-(4-dibenzothiophen-2-ylphenyl)-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]dibenzothiophen-4-amine has a molecular weight of 825.07 g/mol, XLogP of 17.48, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-dibenzothiophen-2-ylphenyl)-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]dibenzothiophen-4-amine is sourced from PubChem (CID 168781351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).