9-cyclohexa-2,4-dien-1-yl-3-dibenzothiophen-4-yl-6-(9-phenylcarbazol-3-yl)carbazole

C48H32N2S — CID 163416606

IUPAC9-cyclohexa-2,4-dien-1-yl-3-dibenzothiophen-4-yl-6-(9-phenylcarbazol-3-yl)carbazole
SMILESC1=CCC(n2c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3c3cc(-c4cccc5c4sc4ccccc45)ccc32)C=C1
InChIInChI=1S/C48H32N2S/c1-3-12-34(13-4-1)49-43-20-9-7-16-37(43)40-28-31(22-25-44(40)49)32-23-26-45-41(29-32)42-30-33(24-27-46(42)50(45)35-14-5-2-6-15-35)36-18-11-19-39-38-17-8-10-21-47(38)51-48(36)39/h1-14,16-30,35H,15H2
InChIKeyAEYGJUSXWWJZQV-UHFFFAOYSA-N
MW668.87 g/mol
LogP13.65
Rot. Bonds4

About 9-cyclohexa-2,4-dien-1-yl-3-dibenzothiophen-4-yl-6-(9-phenylcarbazol-3-yl)carbazole

9-cyclohexa-2,4-dien-1-yl-3-dibenzothiophen-4-yl-6-(9-phenylcarbazol-3-yl)carbazole (PubChem CID 163416606) has the molecular formula C48H32N2S and a molecular weight of 668.87 g/mol. Its IUPAC name is 9-cyclohexa-2,4-dien-1-yl-3-dibenzothiophen-4-yl-6-(9-phenylcarbazol-3-yl)carbazole.

Molecular Properties

Compound Name9-cyclohexa-2,4-dien-1-yl-3-dibenzothiophen-4-yl-6-(9-phenylcarbazol-3-yl)carbazole
PubChem CID163416606
Molecular FormulaC48H32N2S
Molecular Weight668.87 g/mol
Exact Mass668.23
IUPAC Name9-cyclohexa-2,4-dien-1-yl-3-dibenzothiophen-4-yl-6-(9-phenylcarbazol-3-yl)carbazole
SMILESC1=CCC(n2c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3c3cc(-c4cccc5c4sc4ccccc45)ccc32)C=C1
InChIInChI=1S/C48H32N2S/c1-3-12-34(13-4-1)49-43-20-9-7-16-37(43)40-28-31(22-25-44(40)49)32-23-26-45-41(29-32)42-30-33(24-27-46(42)50(45)35-14-5-2-6-15-35)36-18-11-19-39-38-17-8-10-21-47(38)51-48(36)39/h1-14,16-30,35H,15H2
InChIKeyAEYGJUSXWWJZQV-UHFFFAOYSA-N
XLogP13.65
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.87
LogP ≤ 513.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(9-cyclohexa-2,4-dien-1-ylcarbazol-2-yl)-9-(3-dibenzothiophen-4-ylnaphthalen-1-yl)carbazole
CID 118534102
3-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)-9-phenylcarbazole
CID 142322093
3-[4-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)phenyl]-9-phenylcarbazole
CID 118686609
2-dibenzothiophen-4-yl-9-phenyl-6-[4-(9-phenylcarbazol-3-yl)phenyl]carbazole
CID 129087238
3-dibenzothiophen-4-yl-6-(9-phenylcarbazol-3-yl)-9-(3-phenylphenyl)carbazole
CID 129065103
3,9-bis(4-dibenzothiophen-4-ylphenyl)carbazole
CID 121449396
5-cyclohexa-2,4-dien-1-yl-2-[8-(9-phenyl-2,3-dihydrocarbazol-3-yl)dibenzothiophen-1-yl]-[1]benzothiolo[3,2-c]carbazole
CID 142347167
3-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)-9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(9-phenylcarbazol-3-yl)carbazole
CID 88529559
3-[9-(4-dibenzothiophen-3-ylphenyl)carbazol-3-yl]-9-phenylcarbazole;3-[9-(4-dibenzothiophen-4-ylphenyl)carbazol-3-yl]-9-phenylcarbazole
CID 158400011
3-[9-(4-dibenzothiophen-2-ylphenyl)carbazol-3-yl]-9-phenylcarbazole;3-[9-(4-dibenzothiophen-2-ylphenyl)carbazol-3-yl]-9-(4-phenylphenyl)carbazole;3-[9-(4-dibenzothiophen-4-ylphenyl)carbazol-3-yl]-9-(4-phenylphenyl)carbazole
CID 159577303
3-dibenzothiophen-2-yl-6-(9-phenylcarbazol-3-yl)-9-(4-phenylphenyl)carbazole;3-dibenzothiophen-3-yl-6-(9-phenylcarbazol-3-yl)-9-(4-phenylphenyl)carbazole;3-dibenzothiophen-4-yl-6-(9-phenylcarbazol-3-yl)-9-(4-phenylphenyl)carbazole
CID 159995207
5-(4-dibenzothiophen-4-ylphenyl)-7-phenyl-2-(3-phenylphenyl)indolo[2,3-b]carbazole
CID 126579925

Frequently Asked Questions

What is the IUPAC name of 9-cyclohexa-2,4-dien-1-yl-3-dibenzothiophen-4-yl-6-(9-phenylcarbazol-3-yl)carbazole?
The IUPAC name of 9-cyclohexa-2,4-dien-1-yl-3-dibenzothiophen-4-yl-6-(9-phenylcarbazol-3-yl)carbazole (CID 163416606) is 9-cyclohexa-2,4-dien-1-yl-3-dibenzothiophen-4-yl-6-(9-phenylcarbazol-3-yl)carbazole.
What is the SMILES notation for 9-cyclohexa-2,4-dien-1-yl-3-dibenzothiophen-4-yl-6-(9-phenylcarbazol-3-yl)carbazole?
The canonical SMILES for 9-cyclohexa-2,4-dien-1-yl-3-dibenzothiophen-4-yl-6-(9-phenylcarbazol-3-yl)carbazole is C1=CCC(n2c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3c3cc(-c4cccc5c4sc4ccccc45)ccc32)C=C1.
What is the InChIKey of 9-cyclohexa-2,4-dien-1-yl-3-dibenzothiophen-4-yl-6-(9-phenylcarbazol-3-yl)carbazole?
The InChIKey is AEYGJUSXWWJZQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H32N2S/c1-3-12-34(13-4-1)49-43-20-9-7-16-37(43)40-28-31(22-25-44(40)49)32-23-26-45-41(29-32)42-30-33(24-27-46(42)50(45)35-14-5-2-6-15-35)36-18-11-19-39-38-17-8-10-21-47(38)51-48(36)39/h1-14,16-30,35H,15H2.
What are the key properties of 9-cyclohexa-2,4-dien-1-yl-3-dibenzothiophen-4-yl-6-(9-phenylcarbazol-3-yl)carbazole?
9-cyclohexa-2,4-dien-1-yl-3-dibenzothiophen-4-yl-6-(9-phenylcarbazol-3-yl)carbazole has a molecular weight of 668.87 g/mol, XLogP of 13.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-cyclohexa-2,4-dien-1-yl-3-dibenzothiophen-4-yl-6-(9-phenylcarbazol-3-yl)carbazole is sourced from PubChem (CID 163416606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).