9-cyclohexa-1,5-dien-1-yl-3-(9-dibenzothiophen-4-yl-3,4-dihydrocarbazol-3-yl)carbazole

C42H30N2S — CID 166889623

IUPAC9-cyclohexa-1,5-dien-1-yl-3-(9-dibenzothiophen-4-yl-3,4-dihydrocarbazol-3-yl)carbazole
SMILESC1=CC(n2c3ccccc3c3cc(C4C=Cc5c(c6ccccc6n5-c5cccc6c5sc5ccccc56)C4)ccc32)=CCC1
InChIInChI=1S/C42H30N2S/c1-2-11-29(12-3-1)43-36-17-7-4-13-30(36)34-25-27(21-23-38(34)43)28-22-24-39-35(26-28)31-14-5-8-18-37(31)44(39)40-19-10-16-33-32-15-6-9-20-41(32)45-42(33)40/h2,4-25,28H,1,3,26H2
InChIKeyPPTRXFDYDOPZFB-UHFFFAOYSA-N
MW594.78 g/mol
LogP11.65
Rot. Bonds3

About 9-cyclohexa-1,5-dien-1-yl-3-(9-dibenzothiophen-4-yl-3,4-dihydrocarbazol-3-yl)carbazole

9-cyclohexa-1,5-dien-1-yl-3-(9-dibenzothiophen-4-yl-3,4-dihydrocarbazol-3-yl)carbazole (PubChem CID 166889623) has the molecular formula C42H30N2S and a molecular weight of 594.78 g/mol. Its IUPAC name is 9-cyclohexa-1,5-dien-1-yl-3-(9-dibenzothiophen-4-yl-3,4-dihydrocarbazol-3-yl)carbazole.

Molecular Properties

Compound Name9-cyclohexa-1,5-dien-1-yl-3-(9-dibenzothiophen-4-yl-3,4-dihydrocarbazol-3-yl)carbazole
PubChem CID166889623
Molecular FormulaC42H30N2S
Molecular Weight594.78 g/mol
Exact Mass594.21
IUPAC Name9-cyclohexa-1,5-dien-1-yl-3-(9-dibenzothiophen-4-yl-3,4-dihydrocarbazol-3-yl)carbazole
SMILESC1=CC(n2c3ccccc3c3cc(C4C=Cc5c(c6ccccc6n5-c5cccc6c5sc5ccccc56)C4)ccc32)=CCC1
InChIInChI=1S/C42H30N2S/c1-2-11-29(12-3-1)43-36-17-7-4-13-30(36)34-25-27(21-23-38(34)43)28-22-24-39-35(26-28)31-14-5-8-18-37(31)44(39)40-19-10-16-33-32-15-6-9-20-41(32)45-42(33)40/h2,4-25,28H,1,3,26H2
InChIKeyPPTRXFDYDOPZFB-UHFFFAOYSA-N
XLogP11.65
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.78
LogP ≤ 511.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

9-(9-dibenzothiophen-4-yl-5,6-dihydrocarbazol-3-yl)carbazole
CID 155027642
4-phenyl-2-[2-(9-phenyl-3,4-dihydrocarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-h]quinazoline
CID 145186637
16-cyclohexa-1,5-dien-1-yl-20-dibenzothiophen-4-yl-16-azahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene
CID 145347742
9-(7-dibenzothiophen-1-yldibenzothiophen-4-yl)-3,4-dihydrocarbazole
CID 170278418
9-dibenzothiophen-4-yl-3-(4-methyl-3,4-dihydrocarbazol-9-yl)carbazole
CID 139397505
9-dibenzothiophen-4-yl-3-methylcarbazole
CID 90224671
9-[4-[3-(9-thiapentacyclo[9.7.1.02,10.03,8.015,19]nonadeca-1(18),2(10),3(8),4,6,11,13,15(19),16-nonaen-5-yl)-3,4-dihydrocarbazol-9-yl]phenyl]carbazole
CID 129272471
3-[9-[3,5-bis(3-fluorophenyl)phenyl]-3,4-dihydrocarbazol-3-yl]-9-phenylcarbazole
CID 163674925
3-cyclohexa-1,5-dien-1-yl-9-dibenzothiophen-1-ylcarbazole
CID 129111753
9-[5-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3-diaza-5-azanidacyclohex-2-yl)cyclohexa-1,5-dien-1-yl]-3-phenyl-3,4-dihydrocarbazole
CID 145085544
9-dibenzothiophen-4-yl-3-(4-hexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosanyl)carbazole
CID 140875802
9-dibenzofuran-2-yl-3-(3-triphenylen-2-ylphenyl)carbazole;9-dibenzofuran-4-yl-3-(3-triphenylen-2-ylphenyl)carbazole;9-dibenzothiophen-2-yl-3-(3-triphenylen-2-ylphenyl)carbazole;9-dibenzothiophen-4-yl-3-(3-triphenylen-2-ylphenyl)carbazole;9-phenyl-3-[3-[3-(1,2,11,12-tetrahydrotriphenylen-2-yl)phenyl]carbazol-9-yl]carbazole
CID 159718150

Frequently Asked Questions

What is the IUPAC name of 9-cyclohexa-1,5-dien-1-yl-3-(9-dibenzothiophen-4-yl-3,4-dihydrocarbazol-3-yl)carbazole?
The IUPAC name of 9-cyclohexa-1,5-dien-1-yl-3-(9-dibenzothiophen-4-yl-3,4-dihydrocarbazol-3-yl)carbazole (CID 166889623) is 9-cyclohexa-1,5-dien-1-yl-3-(9-dibenzothiophen-4-yl-3,4-dihydrocarbazol-3-yl)carbazole.
What is the SMILES notation for 9-cyclohexa-1,5-dien-1-yl-3-(9-dibenzothiophen-4-yl-3,4-dihydrocarbazol-3-yl)carbazole?
The canonical SMILES for 9-cyclohexa-1,5-dien-1-yl-3-(9-dibenzothiophen-4-yl-3,4-dihydrocarbazol-3-yl)carbazole is C1=CC(n2c3ccccc3c3cc(C4C=Cc5c(c6ccccc6n5-c5cccc6c5sc5ccccc56)C4)ccc32)=CCC1.
What is the InChIKey of 9-cyclohexa-1,5-dien-1-yl-3-(9-dibenzothiophen-4-yl-3,4-dihydrocarbazol-3-yl)carbazole?
The InChIKey is PPTRXFDYDOPZFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H30N2S/c1-2-11-29(12-3-1)43-36-17-7-4-13-30(36)34-25-27(21-23-38(34)43)28-22-24-39-35(26-28)31-14-5-8-18-37(31)44(39)40-19-10-16-33-32-15-6-9-20-41(32)45-42(33)40/h2,4-25,28H,1,3,26H2.
What are the key properties of 9-cyclohexa-1,5-dien-1-yl-3-(9-dibenzothiophen-4-yl-3,4-dihydrocarbazol-3-yl)carbazole?
9-cyclohexa-1,5-dien-1-yl-3-(9-dibenzothiophen-4-yl-3,4-dihydrocarbazol-3-yl)carbazole has a molecular weight of 594.78 g/mol, XLogP of 11.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-cyclohexa-1,5-dien-1-yl-3-(9-dibenzothiophen-4-yl-3,4-dihydrocarbazol-3-yl)carbazole is sourced from PubChem (CID 166889623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).