3-[2,8-bis(4-methylphenyl)dibenzothiophen-4-yl]-6-[2-(4-methylcyclohexa-1,5-dien-1-yl)-8-(4-methylphenyl)dibenzothiophen-4-yl]-9H-carbazole

C64H47NS2 — CID 123449890

IUPAC3-[2,8-bis(4-methylphenyl)dibenzothiophen-4-yl]-6-[2-(4-methylcyclohexa-1,5-dien-1-yl)-8-(4-methylphenyl)dibenzothiophen-4-yl]-9H-carbazole
SMILESCc1ccc(-c2ccc3sc4c(-c5ccc6[nH]c7ccc(-c8cc(-c9ccc(C)cc9)cc9c8sc8ccc(-c%10ccc(C)cc%10)cc89)cc7c6c5)cc(C5=CCC(C)C=C5)cc4c3c2)cc1
InChIInChI=1S/C64H47NS2/c1-37-5-13-41(14-6-37)45-23-27-61-55(29-45)57-35-49(43-17-9-39(3)10-18-43)33-51(63(57)66-61)47-21-25-59-53(31-47)54-32-48(22-26-60(54)65-59)52-34-50(44-19-11-40(4)12-20-44)36-58-56-30-46(24-28-62(56)67-64(52)58)42-15-7-38(2)8-16-42/h5-11,13-36,40,65H,12H2,1-4H3
InChIKeyZDFFBOSLTWKRMS-UHFFFAOYSA-N
MW894.22 g/mol
LogP19.30
Rot. Bonds6

About 3-[2,8-bis(4-methylphenyl)dibenzothiophen-4-yl]-6-[2-(4-methylcyclohexa-1,5-dien-1-yl)-8-(4-methylphenyl)dibenzothiophen-4-yl]-9H-carbazole

3-[2,8-bis(4-methylphenyl)dibenzothiophen-4-yl]-6-[2-(4-methylcyclohexa-1,5-dien-1-yl)-8-(4-methylphenyl)dibenzothiophen-4-yl]-9H-carbazole (PubChem CID 123449890) has the molecular formula C64H47NS2 and a molecular weight of 894.22 g/mol. Its IUPAC name is 3-[2,8-bis(4-methylphenyl)dibenzothiophen-4-yl]-6-[2-(4-methylcyclohexa-1,5-dien-1-yl)-8-(4-methylphenyl)dibenzothiophen-4-yl]-9H-carbazole.

Molecular Properties

Compound Name3-[2,8-bis(4-methylphenyl)dibenzothiophen-4-yl]-6-[2-(4-methylcyclohexa-1,5-dien-1-yl)-8-(4-methylphenyl)dibenzothiophen-4-yl]-9H-carbazole
PubChem CID123449890
Molecular FormulaC64H47NS2
Molecular Weight894.22 g/mol
Exact Mass893.31
IUPAC Name3-[2,8-bis(4-methylphenyl)dibenzothiophen-4-yl]-6-[2-(4-methylcyclohexa-1,5-dien-1-yl)-8-(4-methylphenyl)dibenzothiophen-4-yl]-9H-carbazole
SMILESCc1ccc(-c2ccc3sc4c(-c5ccc6[nH]c7ccc(-c8cc(-c9ccc(C)cc9)cc9c8sc8ccc(-c%10ccc(C)cc%10)cc89)cc7c6c5)cc(C5=CCC(C)C=C5)cc4c3c2)cc1
InChIInChI=1S/C64H47NS2/c1-37-5-13-41(14-6-37)45-23-27-61-55(29-45)57-35-49(43-17-9-39(3)10-18-43)33-51(63(57)66-61)47-21-25-59-53(31-47)54-32-48(22-26-60(54)65-59)52-34-50(44-19-11-40(4)12-20-44)36-58-56-30-46(24-28-62(56)67-64(52)58)42-15-7-38(2)8-16-42/h5-11,13-36,40,65H,12H2,1-4H3
InChIKeyZDFFBOSLTWKRMS-UHFFFAOYSA-N
XLogP19.30
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500894.22
LogP ≤ 519.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[2,8-bis(4-methylphenyl)dibenzothiophen-4-yl]-6-[2-(4-methylcyclohexa-1,5-dien-1-yl)-8-(4-methylphenyl)dibenzothiophen-4-yl]-9H-carbazole with MolForge

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Related Compounds

3,6-bis(2,8-diphenyldibenzothiophen-4-yl)-9H-carbazole
CID 66799481
2-(4-methylcyclohexa-1,5-dien-1-yl)-9H-carbazole
CID 167223460
3,6-bis(2,8-dinaphthalen-1-yldibenzothiophen-4-yl)-9H-carbazole
CID 87157791
4-phenyl-2,8-bis(3-phenylphenyl)dibenzothiophene
CID 141356979
4-(4-methylcyclohexa-1,5-dien-1-yl)-N-(4-phenylphenyl)-N-[4-(8-thia-21-azapentacyclo[17.7.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9(14),10,12,15,17,19,22,24-dodecaen-10-yl)phenyl]aniline
CID 145314192
3,6-bis(3,5-dimethylphenyl)-9H-carbazole
CID 58518468
benzene;ethane;3-(4-methylphenyl)-6-phenyl-9H-carbazole
CID 143905034
4-(9H-fluoren-2-yl)-2,8-diphenyldibenzothiophene
CID 160811980
6,11-bis[3-(2,8-diphenyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyrazine
CID 89417069
10-[4-(2,8-dimethyldibenzothiophen-4-yl)phenyl]phenanthro[9,10-b]pyrazine
CID 88858400
2-[3-(9-dibenzothiophen-4-ylcarbazol-4-yl)phenyl]-N-[4-(4-methylcyclohexa-1,5-dien-1-yl)phenyl]-N-(4-phenylphenyl)aniline
CID 166659905
2-[4-[2,8-bis(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]-5-phenyl-1,3,4-oxadiazole
CID 70332064

Frequently Asked Questions

What is the IUPAC name of 3-[2,8-bis(4-methylphenyl)dibenzothiophen-4-yl]-6-[2-(4-methylcyclohexa-1,5-dien-1-yl)-8-(4-methylphenyl)dibenzothiophen-4-yl]-9H-carbazole?
The IUPAC name of 3-[2,8-bis(4-methylphenyl)dibenzothiophen-4-yl]-6-[2-(4-methylcyclohexa-1,5-dien-1-yl)-8-(4-methylphenyl)dibenzothiophen-4-yl]-9H-carbazole (CID 123449890) is 3-[2,8-bis(4-methylphenyl)dibenzothiophen-4-yl]-6-[2-(4-methylcyclohexa-1,5-dien-1-yl)-8-(4-methylphenyl)dibenzothiophen-4-yl]-9H-carbazole.
What is the SMILES notation for 3-[2,8-bis(4-methylphenyl)dibenzothiophen-4-yl]-6-[2-(4-methylcyclohexa-1,5-dien-1-yl)-8-(4-methylphenyl)dibenzothiophen-4-yl]-9H-carbazole?
The canonical SMILES for 3-[2,8-bis(4-methylphenyl)dibenzothiophen-4-yl]-6-[2-(4-methylcyclohexa-1,5-dien-1-yl)-8-(4-methylphenyl)dibenzothiophen-4-yl]-9H-carbazole is Cc1ccc(-c2ccc3sc4c(-c5ccc6[nH]c7ccc(-c8cc(-c9ccc(C)cc9)cc9c8sc8ccc(-c%10ccc(C)cc%10)cc89)cc7c6c5)cc(C5=CCC(C)C=C5)cc4c3c2)cc1.
What is the InChIKey of 3-[2,8-bis(4-methylphenyl)dibenzothiophen-4-yl]-6-[2-(4-methylcyclohexa-1,5-dien-1-yl)-8-(4-methylphenyl)dibenzothiophen-4-yl]-9H-carbazole?
The InChIKey is ZDFFBOSLTWKRMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H47NS2/c1-37-5-13-41(14-6-37)45-23-27-61-55(29-45)57-35-49(43-17-9-39(3)10-18-43)33-51(63(57)66-61)47-21-25-59-53(31-47)54-32-48(22-26-60(54)65-59)52-34-50(44-19-11-40(4)12-20-44)36-58-56-30-46(24-28-62(56)67-64(52)58)42-15-7-38(2)8-16-42/h5-11,13-36,40,65H,12H2,1-4H3.
What are the key properties of 3-[2,8-bis(4-methylphenyl)dibenzothiophen-4-yl]-6-[2-(4-methylcyclohexa-1,5-dien-1-yl)-8-(4-methylphenyl)dibenzothiophen-4-yl]-9H-carbazole?
3-[2,8-bis(4-methylphenyl)dibenzothiophen-4-yl]-6-[2-(4-methylcyclohexa-1,5-dien-1-yl)-8-(4-methylphenyl)dibenzothiophen-4-yl]-9H-carbazole has a molecular weight of 894.22 g/mol, XLogP of 19.30, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,8-bis(4-methylphenyl)dibenzothiophen-4-yl]-6-[2-(4-methylcyclohexa-1,5-dien-1-yl)-8-(4-methylphenyl)dibenzothiophen-4-yl]-9H-carbazole is sourced from PubChem (CID 123449890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).