N-[3-(5-phenylbenzo[b]carbazol-1-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-1-amine

C52H34N2S — CID 166847774

IUPACN-[3-(5-phenylbenzo[b]carbazol-1-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-1-amine
SMILESc1ccc(-c2ccc(N(c3cccc(-c4cccc5c4c4cc6ccccc6cc4n5-c4ccccc4)c3)c3cccc4sc5ccccc5c34)cc2)cc1
InChIInChI=1S/C52H34N2S/c1-3-14-35(15-4-1)36-28-30-41(31-29-36)53(47-25-13-27-50-52(47)44-22-9-10-26-49(44)55-50)42-21-11-18-39(32-42)43-23-12-24-46-51(43)45-33-37-16-7-8-17-38(37)34-48(45)54(46)40-19-5-2-6-20-40/h1-34H
InChIKeyHCTWAAAACQQIRJ-UHFFFAOYSA-N
MW718.93 g/mol
LogP15.11
Rot. Bonds6

About N-[3-(5-phenylbenzo[b]carbazol-1-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-1-amine

N-[3-(5-phenylbenzo[b]carbazol-1-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-1-amine (PubChem CID 166847774) has the molecular formula C52H34N2S and a molecular weight of 718.93 g/mol. Its IUPAC name is N-[3-(5-phenylbenzo[b]carbazol-1-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-1-amine.

Molecular Properties

Compound NameN-[3-(5-phenylbenzo[b]carbazol-1-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-1-amine
PubChem CID166847774
Molecular FormulaC52H34N2S
Molecular Weight718.93 g/mol
Exact Mass718.24
IUPAC NameN-[3-(5-phenylbenzo[b]carbazol-1-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-1-amine
SMILESc1ccc(-c2ccc(N(c3cccc(-c4cccc5c4c4cc6ccccc6cc4n5-c4ccccc4)c3)c3cccc4sc5ccccc5c34)cc2)cc1
InChIInChI=1S/C52H34N2S/c1-3-14-35(15-4-1)36-28-30-41(31-29-36)53(47-25-13-27-50-52(47)44-22-9-10-26-49(44)55-50)42-21-11-18-39(32-42)43-23-12-24-46-51(43)45-33-37-16-7-8-17-38(37)34-48(45)54(46)40-19-5-2-6-20-40/h1-34H
InChIKeyHCTWAAAACQQIRJ-UHFFFAOYSA-N
XLogP15.11
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.93
LogP ≤ 515.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-(5-phenylbenzo[b]carbazol-1-yl)phenyl]-N-[4-(3-phenylphenyl)phenyl]naphthalen-1-amine
CID 167195026
N-dibenzothiophen-1-yl-5-phenyl-N-(4-phenylphenyl)benzo[b]carbazol-2-amine
CID 163581433
N-(4-dibenzothiophen-1-ylphenyl)-N,5,9-triphenylcarbazol-2-amine
CID 169009610
N-[4-(4-naphthalen-1-ylphenyl)phenyl]-N-phenyl-3-(5-phenylbenzo[b]carbazol-1-yl)aniline
CID 166660112
N-(3-naphtho[2,1-b][1]benzothiol-1-ylphenyl)-9-phenyl-N-(4-phenylphenyl)carbazol-2-amine
CID 168807456
3-phenyl-N-[3-(5-phenylbenzo[b]carbazol-1-yl)phenyl]-N-[4-(2-phenylphenyl)phenyl]aniline
CID 166659718
N-phenyl-3-(5-phenylbenzo[b]carbazol-1-yl)-N-[4-(2-phenylphenyl)phenyl]aniline
CID 166659728
N-(4-naphthalen-2-ylphenyl)-N-phenyl-3-(5-phenylbenzo[b]carbazol-1-yl)aniline
CID 167196209
N-[4-(3-carbazol-9-ylnaphthalen-1-yl)phenyl]-N-(3-phenylphenyl)dibenzothiophen-1-amine
CID 168809308
N-(4-phenanthren-9-ylphenyl)-3-(5-phenylbenzo[b]carbazol-1-yl)-N-(4-phenylphenyl)aniline
CID 166659742
N-[4-[3-(2-carbazol-9-ylphenyl)phenyl]phenyl]-N-(3-naphthalen-1-ylphenyl)dibenzothiophen-1-amine
CID 167322840
N-[4-(4-naphthalen-1-ylphenyl)phenyl]-N-[3-(9-phenylcarbazol-4-yl)phenyl]naphthalen-1-amine
CID 167195242

Frequently Asked Questions

What is the IUPAC name of N-[3-(5-phenylbenzo[b]carbazol-1-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-1-amine?
The IUPAC name of N-[3-(5-phenylbenzo[b]carbazol-1-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-1-amine (CID 166847774) is N-[3-(5-phenylbenzo[b]carbazol-1-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-1-amine.
What is the SMILES notation for N-[3-(5-phenylbenzo[b]carbazol-1-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-1-amine?
The canonical SMILES for N-[3-(5-phenylbenzo[b]carbazol-1-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-1-amine is c1ccc(-c2ccc(N(c3cccc(-c4cccc5c4c4cc6ccccc6cc4n5-c4ccccc4)c3)c3cccc4sc5ccccc5c34)cc2)cc1.
What is the InChIKey of N-[3-(5-phenylbenzo[b]carbazol-1-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-1-amine?
The InChIKey is HCTWAAAACQQIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H34N2S/c1-3-14-35(15-4-1)36-28-30-41(31-29-36)53(47-25-13-27-50-52(47)44-22-9-10-26-49(44)55-50)42-21-11-18-39(32-42)43-23-12-24-46-51(43)45-33-37-16-7-8-17-38(37)34-48(45)54(46)40-19-5-2-6-20-40/h1-34H.
What are the key properties of N-[3-(5-phenylbenzo[b]carbazol-1-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-1-amine?
N-[3-(5-phenylbenzo[b]carbazol-1-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-1-amine has a molecular weight of 718.93 g/mol, XLogP of 15.11, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-phenylbenzo[b]carbazol-1-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-1-amine is sourced from PubChem (CID 166847774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).