5-(9-cyclohexa-1,3-dien-1-yl-12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)-3-N-(9,9-dimethylfluoren-4-yl)-1-N,1-N-diphenyl-3-N-(4-phenylphenyl)benzene-1,3-diamine

C75H55N3S — CID 142290540

IUPAC5-(9-cyclohexa-1,3-dien-1-yl-12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)-3-N-(9,9-dimethylfluoren-4-yl)-1-N,1-N-diphenyl-3-N-(4-phenylphenyl)benzene-1,3-diamine
SMILESCC1(C)c2ccccc2-c2c(N(c3ccc(-c4ccccc4)cc3)c3cc(-c4cc5c6cc(C7=CC=CCC7)ccc6n(-c6ccccc6)c5c5c4sc4ccccc45)cc(N(c4ccccc4)c4ccccc4)c3)cccc21
InChIInChI=1S/C75H55N3S/c1-75(2)66-35-20-18-33-61(66)71-67(75)36-22-37-69(71)77(58-42-39-52(40-43-58)50-23-8-3-9-24-50)60-46-54(45-59(48-60)76(55-27-12-5-13-28-55)56-29-14-6-15-30-56)63-49-65-64-47-53(51-25-10-4-11-26-51)41-44-68(64)78(57-31-16-7-17-32-57)73(65)72-62-34-19-21-38-70(62)79-74(63)72/h3-10,12-25,27-49H,11,26H2,1-2H3
InChIKeyJGIRQPUSSFWICX-UHFFFAOYSA-N
MW1030.35 g/mol
LogP21.46
Rot. Bonds10

About 5-(9-cyclohexa-1,3-dien-1-yl-12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)-3-N-(9,9-dimethylfluoren-4-yl)-1-N,1-N-diphenyl-3-N-(4-phenylphenyl)benzene-1,3-diamine

5-(9-cyclohexa-1,3-dien-1-yl-12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)-3-N-(9,9-dimethylfluoren-4-yl)-1-N,1-N-diphenyl-3-N-(4-phenylphenyl)benzene-1,3-diamine (PubChem CID 142290540) has the molecular formula C75H55N3S and a molecular weight of 1030.35 g/mol. Its IUPAC name is 5-(9-cyclohexa-1,3-dien-1-yl-12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)-3-N-(9,9-dimethylfluoren-4-yl)-1-N,1-N-diphenyl-3-N-(4-phenylphenyl)benzene-1,3-diamine.

Molecular Properties

Compound Name5-(9-cyclohexa-1,3-dien-1-yl-12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)-3-N-(9,9-dimethylfluoren-4-yl)-1-N,1-N-diphenyl-3-N-(4-phenylphenyl)benzene-1,3-diamine
PubChem CID142290540
Molecular FormulaC75H55N3S
Molecular Weight1030.35 g/mol
Exact Mass1029.41
IUPAC Name5-(9-cyclohexa-1,3-dien-1-yl-12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)-3-N-(9,9-dimethylfluoren-4-yl)-1-N,1-N-diphenyl-3-N-(4-phenylphenyl)benzene-1,3-diamine
SMILESCC1(C)c2ccccc2-c2c(N(c3ccc(-c4ccccc4)cc3)c3cc(-c4cc5c6cc(C7=CC=CCC7)ccc6n(-c6ccccc6)c5c5c4sc4ccccc45)cc(N(c4ccccc4)c4ccccc4)c3)cccc21
InChIInChI=1S/C75H55N3S/c1-75(2)66-35-20-18-33-61(66)71-67(75)36-22-37-69(71)77(58-42-39-52(40-43-58)50-23-8-3-9-24-50)60-46-54(45-59(48-60)76(55-27-12-5-13-28-55)56-29-14-6-15-30-56)63-49-65-64-47-53(51-25-10-4-11-26-51)41-44-68(64)78(57-31-16-7-17-32-57)73(65)72-62-34-19-21-38-70(62)79-74(63)72/h3-10,12-25,27-49H,11,26H2,1-2H3
InChIKeyJGIRQPUSSFWICX-UHFFFAOYSA-N
XLogP21.46
TPSA11.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001030.35
LogP ≤ 521.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-(9-cyclohexa-1,3-dien-1-yl-12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)-3-N-(9,9-dimethylfluoren-4-yl)-1-N,1-N-diphenyl-3-N-(4-phenylphenyl)benzene-1,3-diamine with MolForge

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Related Compounds

3-N-(9,9-dimethylfluoren-4-yl)-1-N,1-N-diphenyl-5-(12-phenyl-[1]benzofuro[3,2-a]carbazol-6-yl)-3-N-(4-phenylphenyl)benzene-1,3-diamine
CID 134275240
N-(4-cyclohexa-1,3-dien-1-ylphenyl)-9,9-dimethyl-24-phenyl-N-(4-phenylphenyl)-24-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaen-21-amine
CID 137385635
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
N-(9,9-dimethylfluoren-4-yl)-8-(9-phenylcarbazol-3-yl)-N-(4-phenylphenyl)dibenzothiophen-1-amine
CID 138484635
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
9,9-dimethyl-N-[3-(12-naphthalen-2-yl-[1]benzothiolo[3,2-a]carbazol-6-yl)phenyl]-N-(4-phenylphenyl)fluoren-2-amine
CID 122578472
3-chloro-N-phenyl-5-[4-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)phenyl]-N-(4-phenylphenyl)aniline
CID 161338244
9,9-dimethyl-N-[3-(12-naphthalen-1-yl-[1]benzothiolo[3,2-a]carbazol-6-yl)phenyl]-N-(4-phenylphenyl)fluoren-2-amine;3-(12-naphthalen-1-yl-[1]benzothiolo[3,2-a]carbazol-6-yl)-N,N-bis(4-phenylphenyl)aniline
CID 159416339
9,9-dimethyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]fluoren-4-amine
CID 170112243
9,9-diphenyl-N-[3-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)phenyl]-N-(4-phenylphenyl)fluoren-2-amine
CID 135225112
9,9-dimethyl-N-(4-phenylphenyl)-N-[4-[12-(4-phenylphenyl)-[1]benzothiolo[3,2-a]carbazol-6-yl]phenyl]fluoren-2-amine;9,9-diphenyl-N-(4-phenylphenyl)-N-[4-[12-(4-phenylphenyl)-[1]benzothiolo[3,2-a]carbazol-6-yl]phenyl]fluoren-2-amine
CID 157394315
N-(4-dibenzothiophen-3-ylphenyl)-N-[2-(9,9-dimethylfluoren-2-yl)phenyl]-9,9-dimethylfluoren-4-amine;N-[2-(9,9-dimethylfluoren-2-yl)phenyl]-9,9-dimethyl-N-[2-(9-phenylcarbazol-1-yl)phenyl]fluoren-4-amine;N-[2-(9,9-dimethylfluoren-2-yl)phenyl]-9,9-dimethyl-N-[2-(9-phenylcarbazol-3-yl)phenyl]fluoren-4-amine;N-[2-(9,9-dimethylfluoren-2-yl)phenyl]-9,9-dimethyl-N-[3-(9-phenylcarbazol-1-yl)phenyl]fluoren-4-amine
CID 160700162

Frequently Asked Questions

What is the IUPAC name of 5-(9-cyclohexa-1,3-dien-1-yl-12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)-3-N-(9,9-dimethylfluoren-4-yl)-1-N,1-N-diphenyl-3-N-(4-phenylphenyl)benzene-1,3-diamine?
The IUPAC name of 5-(9-cyclohexa-1,3-dien-1-yl-12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)-3-N-(9,9-dimethylfluoren-4-yl)-1-N,1-N-diphenyl-3-N-(4-phenylphenyl)benzene-1,3-diamine (CID 142290540) is 5-(9-cyclohexa-1,3-dien-1-yl-12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)-3-N-(9,9-dimethylfluoren-4-yl)-1-N,1-N-diphenyl-3-N-(4-phenylphenyl)benzene-1,3-diamine.
What is the SMILES notation for 5-(9-cyclohexa-1,3-dien-1-yl-12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)-3-N-(9,9-dimethylfluoren-4-yl)-1-N,1-N-diphenyl-3-N-(4-phenylphenyl)benzene-1,3-diamine?
The canonical SMILES for 5-(9-cyclohexa-1,3-dien-1-yl-12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)-3-N-(9,9-dimethylfluoren-4-yl)-1-N,1-N-diphenyl-3-N-(4-phenylphenyl)benzene-1,3-diamine is CC1(C)c2ccccc2-c2c(N(c3ccc(-c4ccccc4)cc3)c3cc(-c4cc5c6cc(C7=CC=CCC7)ccc6n(-c6ccccc6)c5c5c4sc4ccccc45)cc(N(c4ccccc4)c4ccccc4)c3)cccc21.
What is the InChIKey of 5-(9-cyclohexa-1,3-dien-1-yl-12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)-3-N-(9,9-dimethylfluoren-4-yl)-1-N,1-N-diphenyl-3-N-(4-phenylphenyl)benzene-1,3-diamine?
The InChIKey is JGIRQPUSSFWICX-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H55N3S/c1-75(2)66-35-20-18-33-61(66)71-67(75)36-22-37-69(71)77(58-42-39-52(40-43-58)50-23-8-3-9-24-50)60-46-54(45-59(48-60)76(55-27-12-5-13-28-55)56-29-14-6-15-30-56)63-49-65-64-47-53(51-25-10-4-11-26-51)41-44-68(64)78(57-31-16-7-17-32-57)73(65)72-62-34-19-21-38-70(62)79-74(63)72/h3-10,12-25,27-49H,11,26H2,1-2H3.
What are the key properties of 5-(9-cyclohexa-1,3-dien-1-yl-12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)-3-N-(9,9-dimethylfluoren-4-yl)-1-N,1-N-diphenyl-3-N-(4-phenylphenyl)benzene-1,3-diamine?
5-(9-cyclohexa-1,3-dien-1-yl-12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)-3-N-(9,9-dimethylfluoren-4-yl)-1-N,1-N-diphenyl-3-N-(4-phenylphenyl)benzene-1,3-diamine has a molecular weight of 1030.35 g/mol, XLogP of 21.46, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(9-cyclohexa-1,3-dien-1-yl-12-phenyl-[1]benzothiolo[3,2-a]carbazol-6-yl)-3-N-(9,9-dimethylfluoren-4-yl)-1-N,1-N-diphenyl-3-N-(4-phenylphenyl)benzene-1,3-diamine is sourced from PubChem (CID 142290540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).