3-chloro-N-phenyl-5-[3-(12-phenyl-[1]benzothiolo[2,3-a]carbazol-6-yl)phenyl]-N-(4-phenylphenyl)aniline

C54H35ClN2S — CID 134275273

IUPAC3-chloro-N-phenyl-5-[3-(12-phenyl-[1]benzothiolo[2,3-a]carbazol-6-yl)phenyl]-N-(4-phenylphenyl)aniline
SMILESClc1cc(-c2cccc(-c3cc4c5ccccc5n(-c5ccccc5)c4c4sc5ccccc5c34)c2)cc(N(c2ccccc2)c2ccc(-c3ccccc3)cc2)c1
InChIInChI=1S/C54H35ClN2S/c55-41-32-40(33-45(34-41)56(42-19-6-2-7-20-42)44-29-27-37(28-30-44)36-15-4-1-5-16-36)38-17-14-18-39(31-38)48-35-49-46-23-10-12-25-50(46)57(43-21-8-3-9-22-43)53(49)54-52(48)47-24-11-13-26-51(47)58-54/h1-35H
InChIKeyLUJWKWUJEYLWSM-UHFFFAOYSA-N
MW779.41 g/mol
LogP16.28
Rot. Bonds7

About 3-chloro-N-phenyl-5-[3-(12-phenyl-[1]benzothiolo[2,3-a]carbazol-6-yl)phenyl]-N-(4-phenylphenyl)aniline

3-chloro-N-phenyl-5-[3-(12-phenyl-[1]benzothiolo[2,3-a]carbazol-6-yl)phenyl]-N-(4-phenylphenyl)aniline (PubChem CID 134275273) has the molecular formula C54H35ClN2S and a molecular weight of 779.41 g/mol. Its IUPAC name is 3-chloro-N-phenyl-5-[3-(12-phenyl-[1]benzothiolo[2,3-a]carbazol-6-yl)phenyl]-N-(4-phenylphenyl)aniline.

Molecular Properties

Compound Name3-chloro-N-phenyl-5-[3-(12-phenyl-[1]benzothiolo[2,3-a]carbazol-6-yl)phenyl]-N-(4-phenylphenyl)aniline
PubChem CID134275273
Molecular FormulaC54H35ClN2S
Molecular Weight779.41 g/mol
Exact Mass778.22
IUPAC Name3-chloro-N-phenyl-5-[3-(12-phenyl-[1]benzothiolo[2,3-a]carbazol-6-yl)phenyl]-N-(4-phenylphenyl)aniline
SMILESClc1cc(-c2cccc(-c3cc4c5ccccc5n(-c5ccccc5)c4c4sc5ccccc5c34)c2)cc(N(c2ccccc2)c2ccc(-c3ccccc3)cc2)c1
InChIInChI=1S/C54H35ClN2S/c55-41-32-40(33-45(34-41)56(42-19-6-2-7-20-42)44-29-27-37(28-30-44)36-15-4-1-5-16-36)38-17-14-18-39(31-38)48-35-49-46-23-10-12-25-50(46)57(43-21-8-3-9-22-43)53(49)54-52(48)47-24-11-13-26-51(47)58-54/h1-35H
InChIKeyLUJWKWUJEYLWSM-UHFFFAOYSA-N
XLogP16.28
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.41
LogP ≤ 516.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-N-phenyl-5-[4-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)phenyl]-N-(4-phenylphenyl)aniline
CID 161338244
N-[3-chloro-5-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)phenyl]-N-phenyldibenzothiophen-3-amine
CID 134275222
3-N-(9,9-diphenylfluoren-2-yl)-1-N-phenyl-5-(12-phenyl-[1]benzothiolo[2,3-a]carbazol-6-yl)-1-N,3-N-bis(4-phenylphenyl)benzene-1,3-diamine
CID 134275278
3-N-dibenzothiophen-3-yl-1-N,3-N-diphenyl-5-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)-1-N-(4-phenylphenyl)benzene-1,3-diamine
CID 134275264
N-(4-carbazol-9-ylphenyl)-4-phenyl-N-[4-(10-phenyl-[1]benzothiolo[3,2-b]indol-3-yl)phenyl]aniline
CID 144585475
N-phenyl-3-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)-N-(4-phenylphenyl)-5-[phenyl-(4-phenylphenyl)methyl]aniline
CID 161387848
3-chloro-N-phenyl-5-[4-(12-phenyl-7H-indeno[1,2-a]carbazol-6-yl)phenyl]-N-(4-phenylphenyl)aniline;ethane
CID 142290518
N-(3-chloro-5-phenylphenyl)-N,9-diphenylcarbazol-2-amine
CID 165090660
3-chloro-N,N-diphenyl-5-(24-phenyl-9-thia-24-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1,3,5,7,10,12,14(23),15,17,19,21-undecaen-11-yl)aniline
CID 134275304
3-N-dibenzofuran-1-yl-3-N-phenyl-5-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)-1-N,1-N-bis(4-phenylphenyl)benzene-1,3-diamine
CID 162465014
12-phenyl-N,N-bis(4-phenylphenyl)-[1]benzothiolo[3,2-a]carbazol-6-amine
CID 122578520
N-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]-9-phenyl-N-(4-phenylphenyl)carbazol-3-amine
CID 170666353

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-phenyl-5-[3-(12-phenyl-[1]benzothiolo[2,3-a]carbazol-6-yl)phenyl]-N-(4-phenylphenyl)aniline?
The IUPAC name of 3-chloro-N-phenyl-5-[3-(12-phenyl-[1]benzothiolo[2,3-a]carbazol-6-yl)phenyl]-N-(4-phenylphenyl)aniline (CID 134275273) is 3-chloro-N-phenyl-5-[3-(12-phenyl-[1]benzothiolo[2,3-a]carbazol-6-yl)phenyl]-N-(4-phenylphenyl)aniline.
What is the SMILES notation for 3-chloro-N-phenyl-5-[3-(12-phenyl-[1]benzothiolo[2,3-a]carbazol-6-yl)phenyl]-N-(4-phenylphenyl)aniline?
The canonical SMILES for 3-chloro-N-phenyl-5-[3-(12-phenyl-[1]benzothiolo[2,3-a]carbazol-6-yl)phenyl]-N-(4-phenylphenyl)aniline is Clc1cc(-c2cccc(-c3cc4c5ccccc5n(-c5ccccc5)c4c4sc5ccccc5c34)c2)cc(N(c2ccccc2)c2ccc(-c3ccccc3)cc2)c1.
What is the InChIKey of 3-chloro-N-phenyl-5-[3-(12-phenyl-[1]benzothiolo[2,3-a]carbazol-6-yl)phenyl]-N-(4-phenylphenyl)aniline?
The InChIKey is LUJWKWUJEYLWSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H35ClN2S/c55-41-32-40(33-45(34-41)56(42-19-6-2-7-20-42)44-29-27-37(28-30-44)36-15-4-1-5-16-36)38-17-14-18-39(31-38)48-35-49-46-23-10-12-25-50(46)57(43-21-8-3-9-22-43)53(49)54-52(48)47-24-11-13-26-51(47)58-54/h1-35H.
What are the key properties of 3-chloro-N-phenyl-5-[3-(12-phenyl-[1]benzothiolo[2,3-a]carbazol-6-yl)phenyl]-N-(4-phenylphenyl)aniline?
3-chloro-N-phenyl-5-[3-(12-phenyl-[1]benzothiolo[2,3-a]carbazol-6-yl)phenyl]-N-(4-phenylphenyl)aniline has a molecular weight of 779.41 g/mol, XLogP of 16.28, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-phenyl-5-[3-(12-phenyl-[1]benzothiolo[2,3-a]carbazol-6-yl)phenyl]-N-(4-phenylphenyl)aniline is sourced from PubChem (CID 134275273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).