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

C54H35ClN2S — CID 161338244

IUPAC3-chloro-N-phenyl-5-[4-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)phenyl]-N-(4-phenylphenyl)aniline
SMILESClc1cc(-c2ccc(-c3cc4c5ccccc5n(-c5ccccc5)c4c4c3sc3ccccc34)cc2)cc(N(c2ccccc2)c2ccc(-c3ccccc3)cc2)c1
InChIInChI=1S/C54H35ClN2S/c55-41-32-40(33-45(34-41)56(42-16-6-2-7-17-42)44-30-28-37(29-31-44)36-14-4-1-5-15-36)38-24-26-39(27-25-38)48-35-49-46-20-10-12-22-50(46)57(43-18-8-3-9-19-43)53(49)52-47-21-11-13-23-51(47)58-54(48)52/h1-35H
InChIKeyUCVLNCHSSWQGRZ-UHFFFAOYSA-N
MW779.41 g/mol
LogP16.28
Rot. Bonds7

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

3-chloro-N-phenyl-5-[4-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)phenyl]-N-(4-phenylphenyl)aniline (PubChem CID 161338244) has the molecular formula C54H35ClN2S and a molecular weight of 779.41 g/mol. Its IUPAC name is 3-chloro-N-phenyl-5-[4-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)phenyl]-N-(4-phenylphenyl)aniline.

Molecular Properties

Compound Name3-chloro-N-phenyl-5-[4-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)phenyl]-N-(4-phenylphenyl)aniline
PubChem CID161338244
Molecular FormulaC54H35ClN2S
Molecular Weight779.41 g/mol
Exact Mass778.22
IUPAC Name3-chloro-N-phenyl-5-[4-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)phenyl]-N-(4-phenylphenyl)aniline
SMILESClc1cc(-c2ccc(-c3cc4c5ccccc5n(-c5ccccc5)c4c4c3sc3ccccc34)cc2)cc(N(c2ccccc2)c2ccc(-c3ccccc3)cc2)c1
InChIInChI=1S/C54H35ClN2S/c55-41-32-40(33-45(34-41)56(42-16-6-2-7-17-42)44-30-28-37(29-31-44)36-14-4-1-5-15-36)38-24-26-39(27-25-38)48-35-49-46-20-10-12-22-50(46)57(43-18-8-3-9-19-43)53(49)52-47-21-11-13-23-51(47)58-54(48)52/h1-35H
InChIKeyUCVLNCHSSWQGRZ-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

N-[3-chloro-5-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)phenyl]-N-phenyldibenzothiophen-3-amine
CID 134275222
3-chloro-N-phenyl-5-[3-(12-phenyl-[1]benzothiolo[2,3-a]carbazol-6-yl)phenyl]-N-(4-phenylphenyl)aniline
CID 134275273
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-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,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
12-phenyl-N,N-bis(4-phenylphenyl)-[1]benzothiolo[3,2-a]carbazol-6-amine
CID 122578520
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
3-chloro-N-cyclohexa-2,4-dien-1-yl-5-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)-N-(4-phenylphenyl)aniline
CID 142290551
9,9-diphenyl-N-[3-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)phenyl]-N-(4-phenylphenyl)fluoren-2-amine
CID 135225112
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-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-3-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)-N-(4-phenylphenyl)aniline
CID 145159755
3-chloro-5-[12-[(2E,4Z)-hexa-2,4-dien-3-yl]-9-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl]-N,N-diphenylaniline
CID 134275303

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-phenyl-5-[4-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)phenyl]-N-(4-phenylphenyl)aniline?
The IUPAC name of 3-chloro-N-phenyl-5-[4-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)phenyl]-N-(4-phenylphenyl)aniline (CID 161338244) is 3-chloro-N-phenyl-5-[4-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)phenyl]-N-(4-phenylphenyl)aniline.
What is the SMILES notation for 3-chloro-N-phenyl-5-[4-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)phenyl]-N-(4-phenylphenyl)aniline?
The canonical SMILES for 3-chloro-N-phenyl-5-[4-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)phenyl]-N-(4-phenylphenyl)aniline is Clc1cc(-c2ccc(-c3cc4c5ccccc5n(-c5ccccc5)c4c4c3sc3ccccc34)cc2)cc(N(c2ccccc2)c2ccc(-c3ccccc3)cc2)c1.
What is the InChIKey of 3-chloro-N-phenyl-5-[4-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)phenyl]-N-(4-phenylphenyl)aniline?
The InChIKey is UCVLNCHSSWQGRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H35ClN2S/c55-41-32-40(33-45(34-41)56(42-16-6-2-7-17-42)44-30-28-37(29-31-44)36-14-4-1-5-15-36)38-24-26-39(27-25-38)48-35-49-46-20-10-12-22-50(46)57(43-18-8-3-9-19-43)53(49)52-47-21-11-13-23-51(47)58-54(48)52/h1-35H.
What are the key properties of 3-chloro-N-phenyl-5-[4-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)phenyl]-N-(4-phenylphenyl)aniline?
3-chloro-N-phenyl-5-[4-(12-phenyl-[1]benzothiolo[3,2-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-[4-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)phenyl]-N-(4-phenylphenyl)aniline is sourced from PubChem (CID 161338244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).