3-(9-cyclohexa-1,3-dien-1-yl-6-phenylcarbazol-3-yl)oxy-9-(3-dibenzothiophen-2-ylphenyl)-6-phenylcarbazole

C60H40N2OS — CID 71248596

IUPAC3-(9-cyclohexa-1,3-dien-1-yl-6-phenylcarbazol-3-yl)oxy-9-(3-dibenzothiophen-2-ylphenyl)-6-phenylcarbazole
SMILESC1=CCCC(n2c3ccc(Oc4ccc5c(c4)c4cc(-c6ccccc6)ccc4n5-c4cccc(-c5ccc6sc7ccccc7c6c5)c4)cc3c3cc(-c4ccccc4)ccc32)=C1
InChIInChI=1S/C60H40N2OS/c1-4-13-39(14-5-1)42-23-28-55-50(34-42)52-37-47(26-30-57(52)61(55)45-18-8-3-9-19-45)63-48-27-31-58-53(38-48)51-35-43(40-15-6-2-7-16-40)24-29-56(51)62(58)46-20-12-17-41(33-46)44-25-32-60-54(36-44)49-21-10-11-22-59(49)64-60/h1-8,10-18,20-38H,9,19H2
InChIKeyCEZDWHIUZPBGSK-UHFFFAOYSA-N
MW837.06 g/mol
LogP17.24
Rot. Bonds7

About 3-(9-cyclohexa-1,3-dien-1-yl-6-phenylcarbazol-3-yl)oxy-9-(3-dibenzothiophen-2-ylphenyl)-6-phenylcarbazole

3-(9-cyclohexa-1,3-dien-1-yl-6-phenylcarbazol-3-yl)oxy-9-(3-dibenzothiophen-2-ylphenyl)-6-phenylcarbazole (PubChem CID 71248596) has the molecular formula C60H40N2OS and a molecular weight of 837.06 g/mol. Its IUPAC name is 3-(9-cyclohexa-1,3-dien-1-yl-6-phenylcarbazol-3-yl)oxy-9-(3-dibenzothiophen-2-ylphenyl)-6-phenylcarbazole.

Molecular Properties

Compound Name3-(9-cyclohexa-1,3-dien-1-yl-6-phenylcarbazol-3-yl)oxy-9-(3-dibenzothiophen-2-ylphenyl)-6-phenylcarbazole
PubChem CID71248596
Molecular FormulaC60H40N2OS
Molecular Weight837.06 g/mol
Exact Mass836.29
IUPAC Name3-(9-cyclohexa-1,3-dien-1-yl-6-phenylcarbazol-3-yl)oxy-9-(3-dibenzothiophen-2-ylphenyl)-6-phenylcarbazole
SMILESC1=CCCC(n2c3ccc(Oc4ccc5c(c4)c4cc(-c6ccccc6)ccc4n5-c4cccc(-c5ccc6sc7ccccc7c6c5)c4)cc3c3cc(-c4ccccc4)ccc32)=C1
InChIInChI=1S/C60H40N2OS/c1-4-13-39(14-5-1)42-23-28-55-50(34-42)52-37-47(26-30-57(52)61(55)45-18-8-3-9-19-45)63-48-27-31-58-53(38-48)51-35-43(40-15-6-2-7-16-40)24-29-56(51)62(58)46-20-12-17-41(33-46)44-25-32-60-54(36-44)49-21-10-11-22-59(49)64-60/h1-8,10-18,20-38H,9,19H2
InChIKeyCEZDWHIUZPBGSK-UHFFFAOYSA-N
XLogP17.24
TPSA19.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.06
LogP ≤ 517.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[9-(3-dibenzothiophen-2-ylphenyl)-6-phenylcarbazol-3-yl]oxy-6,9-diphenylcarbazole
CID 71232541
3-[9-(8-carbazol-9-yldibenzothiophen-2-yl)carbazol-3-yl]oxy-9-phenylcarbazole;3-[9-(3-carbazol-9-ylphenyl)carbazol-3-yl]oxy-9-dibenzothiophen-2-ylcarbazole;3-(9-dibenzothiophen-2-ylcarbazol-3-yl)oxy-9-(3,5-diphenylphenyl)carbazole;3-[9-(3-dibenzothiophen-2-ylphenyl)carbazol-3-yl]oxy-9-phenylcarbazole;3-[9-[3-(3-dibenzothiophen-2-ylphenyl)phenyl]carbazol-3-yl]oxy-9-phenylcarbazole
CID 159639230
3-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)-9-dibenzothiophen-1-yl-6-phenylcarbazole
CID 169036908
3-[9-(3-dibenzothiophen-2-ylphenyl)carbazol-3-yl]-9-(4-phenylphenyl)carbazole
CID 138475005
3-(8-phenyldibenzothiophen-2-yl)-9-[3-(3-phenylphenyl)phenyl]carbazole
CID 118488408
3-[3-[3-(3-carbazol-9-ylphenyl)carbazol-9-yl]phenyl]-9-[3-[3-(3-dibenzothiophen-2-ylphenyl)carbazol-9-yl]phenyl]carbazole
CID 163777436
3-dibenzothiophen-2-yl-9-(3,5-diphenylphenyl)carbazole;3-dibenzothiophen-2-yl-9-[4-(4-phenylphenyl)phenyl]carbazole;3-dibenzothiophen-2-yl-9-[3-[3-(3-phenylphenyl)phenyl]phenyl]carbazole
CID 158633685
3-[9-(9-cyclohexa-1,3-dien-1-ylcarbazol-2-yl)carbazol-3-yl]-9-phenylcarbazole
CID 142364492
3,6-di(dibenzothiophen-2-yl)-9-phenylcarbazole
CID 135131439
3-carbazol-9-yl-9-dibenzothiophen-2-yl-6-(6,9-diphenylcarbazol-3-yl)carbazole
CID 71232534
3-[9-(4-dibenzothiophen-2-ylphenyl)carbazol-3-yl]-9-phenylcarbazole;3-(9-phenylcarbazol-3-yl)-9-[4-(3-phenylphenyl)phenyl]carbazole;9-phenyl-3-(9-phenylcarbazol-3-yl)carbazole
CID 158199615
3-carbazol-9-yl-9-dibenzothiophen-2-ylcarbazole;3-carbazol-9-yl-9-(9-phenylcarbazol-3-yl)carbazole;3-carbazol-9-yl-9-(3-phenylphenyl)carbazole
CID 161384804

Frequently Asked Questions

What is the IUPAC name of 3-(9-cyclohexa-1,3-dien-1-yl-6-phenylcarbazol-3-yl)oxy-9-(3-dibenzothiophen-2-ylphenyl)-6-phenylcarbazole?
The IUPAC name of 3-(9-cyclohexa-1,3-dien-1-yl-6-phenylcarbazol-3-yl)oxy-9-(3-dibenzothiophen-2-ylphenyl)-6-phenylcarbazole (CID 71248596) is 3-(9-cyclohexa-1,3-dien-1-yl-6-phenylcarbazol-3-yl)oxy-9-(3-dibenzothiophen-2-ylphenyl)-6-phenylcarbazole.
What is the SMILES notation for 3-(9-cyclohexa-1,3-dien-1-yl-6-phenylcarbazol-3-yl)oxy-9-(3-dibenzothiophen-2-ylphenyl)-6-phenylcarbazole?
The canonical SMILES for 3-(9-cyclohexa-1,3-dien-1-yl-6-phenylcarbazol-3-yl)oxy-9-(3-dibenzothiophen-2-ylphenyl)-6-phenylcarbazole is C1=CCCC(n2c3ccc(Oc4ccc5c(c4)c4cc(-c6ccccc6)ccc4n5-c4cccc(-c5ccc6sc7ccccc7c6c5)c4)cc3c3cc(-c4ccccc4)ccc32)=C1.
What is the InChIKey of 3-(9-cyclohexa-1,3-dien-1-yl-6-phenylcarbazol-3-yl)oxy-9-(3-dibenzothiophen-2-ylphenyl)-6-phenylcarbazole?
The InChIKey is CEZDWHIUZPBGSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H40N2OS/c1-4-13-39(14-5-1)42-23-28-55-50(34-42)52-37-47(26-30-57(52)61(55)45-18-8-3-9-19-45)63-48-27-31-58-53(38-48)51-35-43(40-15-6-2-7-16-40)24-29-56(51)62(58)46-20-12-17-41(33-46)44-25-32-60-54(36-44)49-21-10-11-22-59(49)64-60/h1-8,10-18,20-38H,9,19H2.
What are the key properties of 3-(9-cyclohexa-1,3-dien-1-yl-6-phenylcarbazol-3-yl)oxy-9-(3-dibenzothiophen-2-ylphenyl)-6-phenylcarbazole?
3-(9-cyclohexa-1,3-dien-1-yl-6-phenylcarbazol-3-yl)oxy-9-(3-dibenzothiophen-2-ylphenyl)-6-phenylcarbazole has a molecular weight of 837.06 g/mol, XLogP of 17.24, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9-cyclohexa-1,3-dien-1-yl-6-phenylcarbazol-3-yl)oxy-9-(3-dibenzothiophen-2-ylphenyl)-6-phenylcarbazole is sourced from PubChem (CID 71248596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).