9-cyclohexa-1,3-dien-1-yl-5,6-diphenyl-4-[6-(9-phenyl-3,4-dihydrocarbazol-3-yl)dibenzothiophen-1-yl]indolo[2,3-b]indole

C62H43N3S — CID 163674129

IUPAC9-cyclohexa-1,3-dien-1-yl-5,6-diphenyl-4-[6-(9-phenyl-3,4-dihydrocarbazol-3-yl)dibenzothiophen-1-yl]indolo[2,3-b]indole
SMILESC1=CCCC(c2ccc3c(c2)c2c4cccc(-c5cccc6sc7c(C8C=Cc9c(c%10ccccc%10n9-c9ccccc9)C8)cccc7c56)c4n(-c4ccccc4)c2n3-c2ccccc2)=C1
InChIInChI=1S/C62H43N3S/c1-5-18-40(19-6-1)41-34-36-56-53(38-41)59-50-30-16-29-49(60(50)65(45-24-11-4-12-25-45)62(59)64(56)44-22-9-3-10-23-44)48-28-17-33-57-58(48)51-31-15-27-46(61(51)66-57)42-35-37-55-52(39-42)47-26-13-14-32-54(47)63(55)43-20-7-2-8-21-43/h1-5,7-18,20-38,42H,6,19,39H2
InChIKeyJFDOGELAXVEMML-UHFFFAOYSA-N
MW862.11 g/mol
LogP16.79
Rot. Bonds6

About 9-cyclohexa-1,3-dien-1-yl-5,6-diphenyl-4-[6-(9-phenyl-3,4-dihydrocarbazol-3-yl)dibenzothiophen-1-yl]indolo[2,3-b]indole

9-cyclohexa-1,3-dien-1-yl-5,6-diphenyl-4-[6-(9-phenyl-3,4-dihydrocarbazol-3-yl)dibenzothiophen-1-yl]indolo[2,3-b]indole (PubChem CID 163674129) has the molecular formula C62H43N3S and a molecular weight of 862.11 g/mol. Its IUPAC name is 9-cyclohexa-1,3-dien-1-yl-5,6-diphenyl-4-[6-(9-phenyl-3,4-dihydrocarbazol-3-yl)dibenzothiophen-1-yl]indolo[2,3-b]indole.

Molecular Properties

Compound Name9-cyclohexa-1,3-dien-1-yl-5,6-diphenyl-4-[6-(9-phenyl-3,4-dihydrocarbazol-3-yl)dibenzothiophen-1-yl]indolo[2,3-b]indole
PubChem CID163674129
Molecular FormulaC62H43N3S
Molecular Weight862.11 g/mol
Exact Mass861.32
IUPAC Name9-cyclohexa-1,3-dien-1-yl-5,6-diphenyl-4-[6-(9-phenyl-3,4-dihydrocarbazol-3-yl)dibenzothiophen-1-yl]indolo[2,3-b]indole
SMILESC1=CCCC(c2ccc3c(c2)c2c4cccc(-c5cccc6sc7c(C8C=Cc9c(c%10ccccc%10n9-c9ccccc9)C8)cccc7c56)c4n(-c4ccccc4)c2n3-c2ccccc2)=C1
InChIInChI=1S/C62H43N3S/c1-5-18-40(19-6-1)41-34-36-56-53(38-41)59-50-30-16-29-49(60(50)65(45-24-11-4-12-25-45)62(59)64(56)44-22-9-3-10-23-44)48-28-17-33-57-58(48)51-31-15-27-46(61(51)66-57)42-35-37-55-52(39-42)47-26-13-14-32-54(47)63(55)43-20-7-2-8-21-43/h1-5,7-18,20-38,42H,6,19,39H2
InChIKeyJFDOGELAXVEMML-UHFFFAOYSA-N
XLogP16.79
TPSA14.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500862.11
LogP ≤ 516.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

9-phenyl-1-(9-phenyl-3,4-dihydrocarbazol-3-yl)carbazole
CID 118228720
3-[6-(4-cyclohexa-1,3-dien-1-yl-2-phenyl-1,2-dihydropyrimidin-6-yl)cyclohexa-1,5-dien-1-yl]-9-[3-(9-phenyl-4b,8a-dihydrocarbazol-1-yl)phenyl]-3,4-dihydrocarbazole
CID 118123081
9-[3-[4-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-3-methyl-3,4-dihydrocarbazole
CID 166917192
2-cyclohexa-1,3-dien-1-yl-N-(2-dibenzothiophen-1-ylphenyl)-4-(9-phenylcarbazol-2-yl)aniline
CID 118534302
3-[8-[9-(3-cyclohexa-1,3-dien-1-ylphenyl)-6,7-dihydrocarbazol-3-yl]dibenzofuran-1-yl]-12-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[2,3-a]carbazole
CID 139421175
7-(6,7-dihydrodibenzothiophen-2-yl)-9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 163755377
4-[8-(9-phenyl-3,4-dihydrocarbazol-3-yl)dibenzothiophen-2-yl]benzonitrile
CID 135233863
9-[2-(5-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)dibenzothiophen-4-yl]-4-(2,6-diphenylpyrimidin-4-yl)carbazole
CID 139556072
8-dibenzothiophen-1-yl-10-phenyl-[1]benzothiolo[3,2-b]indole
CID 164828230
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
3-cyclohexa-1,3-dien-1-yl-6-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenylcarbazol-3-yl]-9-phenylcarbazole
CID 134447534
4-(5,6-diphenylindolo[2,3-b]indol-1-yl)-2,5,6-triphenylindolo[2,3-b]indole
CID 144596276

Frequently Asked Questions

What is the IUPAC name of 9-cyclohexa-1,3-dien-1-yl-5,6-diphenyl-4-[6-(9-phenyl-3,4-dihydrocarbazol-3-yl)dibenzothiophen-1-yl]indolo[2,3-b]indole?
The IUPAC name of 9-cyclohexa-1,3-dien-1-yl-5,6-diphenyl-4-[6-(9-phenyl-3,4-dihydrocarbazol-3-yl)dibenzothiophen-1-yl]indolo[2,3-b]indole (CID 163674129) is 9-cyclohexa-1,3-dien-1-yl-5,6-diphenyl-4-[6-(9-phenyl-3,4-dihydrocarbazol-3-yl)dibenzothiophen-1-yl]indolo[2,3-b]indole.
What is the SMILES notation for 9-cyclohexa-1,3-dien-1-yl-5,6-diphenyl-4-[6-(9-phenyl-3,4-dihydrocarbazol-3-yl)dibenzothiophen-1-yl]indolo[2,3-b]indole?
The canonical SMILES for 9-cyclohexa-1,3-dien-1-yl-5,6-diphenyl-4-[6-(9-phenyl-3,4-dihydrocarbazol-3-yl)dibenzothiophen-1-yl]indolo[2,3-b]indole is C1=CCCC(c2ccc3c(c2)c2c4cccc(-c5cccc6sc7c(C8C=Cc9c(c%10ccccc%10n9-c9ccccc9)C8)cccc7c56)c4n(-c4ccccc4)c2n3-c2ccccc2)=C1.
What is the InChIKey of 9-cyclohexa-1,3-dien-1-yl-5,6-diphenyl-4-[6-(9-phenyl-3,4-dihydrocarbazol-3-yl)dibenzothiophen-1-yl]indolo[2,3-b]indole?
The InChIKey is JFDOGELAXVEMML-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H43N3S/c1-5-18-40(19-6-1)41-34-36-56-53(38-41)59-50-30-16-29-49(60(50)65(45-24-11-4-12-25-45)62(59)64(56)44-22-9-3-10-23-44)48-28-17-33-57-58(48)51-31-15-27-46(61(51)66-57)42-35-37-55-52(39-42)47-26-13-14-32-54(47)63(55)43-20-7-2-8-21-43/h1-5,7-18,20-38,42H,6,19,39H2.
What are the key properties of 9-cyclohexa-1,3-dien-1-yl-5,6-diphenyl-4-[6-(9-phenyl-3,4-dihydrocarbazol-3-yl)dibenzothiophen-1-yl]indolo[2,3-b]indole?
9-cyclohexa-1,3-dien-1-yl-5,6-diphenyl-4-[6-(9-phenyl-3,4-dihydrocarbazol-3-yl)dibenzothiophen-1-yl]indolo[2,3-b]indole has a molecular weight of 862.11 g/mol, XLogP of 16.79, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-cyclohexa-1,3-dien-1-yl-5,6-diphenyl-4-[6-(9-phenyl-3,4-dihydrocarbazol-3-yl)dibenzothiophen-1-yl]indolo[2,3-b]indole is sourced from PubChem (CID 163674129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).