3-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)-9-dibenzothiophen-1-yl-6-phenylcarbazole

C48H32N2S — CID 169036908

IUPAC3-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)-9-dibenzothiophen-1-yl-6-phenylcarbazole
SMILESC1=CCCC(n2c3ccccc3c3cc(-c4ccc5c(c4)c4cc(-c6ccccc6)ccc4n5-c4cccc5sc6ccccc6c45)ccc32)=C1
InChIInChI=1S/C48H32N2S/c1-3-12-31(13-4-1)32-22-26-43-39(28-32)40-30-34(24-27-44(40)50(43)45-19-11-21-47-48(45)37-17-8-10-20-46(37)51-47)33-23-25-42-38(29-33)36-16-7-9-18-41(36)49(42)35-14-5-2-6-15-35/h1-5,7-14,16-30H,6,15H2
InChIKeyPBHVURGBZWVTCF-UHFFFAOYSA-N
MW668.87 g/mol
LogP13.78
Rot. Bonds4

About 3-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)-9-dibenzothiophen-1-yl-6-phenylcarbazole

3-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)-9-dibenzothiophen-1-yl-6-phenylcarbazole (PubChem CID 169036908) has the molecular formula C48H32N2S and a molecular weight of 668.87 g/mol. Its IUPAC name is 3-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)-9-dibenzothiophen-1-yl-6-phenylcarbazole.

Molecular Properties

Compound Name3-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)-9-dibenzothiophen-1-yl-6-phenylcarbazole
PubChem CID169036908
Molecular FormulaC48H32N2S
Molecular Weight668.87 g/mol
Exact Mass668.23
IUPAC Name3-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)-9-dibenzothiophen-1-yl-6-phenylcarbazole
SMILESC1=CCCC(n2c3ccccc3c3cc(-c4ccc5c(c4)c4cc(-c6ccccc6)ccc4n5-c4cccc5sc6ccccc6c45)ccc32)=C1
InChIInChI=1S/C48H32N2S/c1-3-12-31(13-4-1)32-22-26-43-39(28-32)40-30-34(24-27-44(40)50(43)45-19-11-21-47-48(45)37-17-8-10-20-46(37)51-47)33-23-25-42-38(29-33)36-16-7-9-18-41(36)49(42)35-14-5-2-6-15-35/h1-5,7-14,16-30H,6,15H2
InChIKeyPBHVURGBZWVTCF-UHFFFAOYSA-N
XLogP13.78
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 ≤ 513.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

9-dibenzothiophen-1-yl-3-(9-dibenzothiophen-1-ylcarbazol-3-yl)carbazole
CID 90294485
3-[4-(9-dibenzothiophen-1-ylcarbazol-3-yl)phenyl]-9-phenylcarbazole
CID 118148116
3-(9-dibenzothiophen-1-ylcarbazol-3-yl)-9-phenylcarbazole;3-(9-phenylcarbazol-3-yl)-9-(8-phenyldibenzothiophen-1-yl)carbazole
CID 165095044
3-[4-(9-dibenzothiophen-1-ylcarbazol-3-yl)phenyl]-N-phenyl-N-(4-phenylphenyl)aniline
CID 118086520
9-(8-dibenzothiophen-1-yldibenzothiophen-1-yl)-3,6-diphenylcarbazole
CID 170278932
9-[2-(3-dibenzothiophen-1-ylphenyl)phenyl]-3-phenylcarbazole
CID 166037348
9-dibenzothiophen-1-yl-3-[10-(3-phenylphenyl)phenanthren-3-yl]carbazole
CID 167289270
3-(9-cyclohexa-1,3-dien-1-yl-6-phenylcarbazol-3-yl)oxy-9-(3-dibenzothiophen-2-ylphenyl)-6-phenylcarbazole
CID 71248596
3-cyclohexa-1,5-dien-1-yl-9-dibenzothiophen-1-ylcarbazole
CID 129111753
3-(2-carbazol-9-ylphenyl)-9-dibenzothiophen-1-ylcarbazole
CID 90291756
3-(3-anthracen-9-ylphenyl)-9-dibenzothiophen-1-ylcarbazole
CID 90310025
9-dibenzothiophen-1-yl-14-[4-(3-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 166961037

Frequently Asked Questions

What is the IUPAC name of 3-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)-9-dibenzothiophen-1-yl-6-phenylcarbazole?
The IUPAC name of 3-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)-9-dibenzothiophen-1-yl-6-phenylcarbazole (CID 169036908) is 3-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)-9-dibenzothiophen-1-yl-6-phenylcarbazole.
What is the SMILES notation for 3-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)-9-dibenzothiophen-1-yl-6-phenylcarbazole?
The canonical SMILES for 3-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)-9-dibenzothiophen-1-yl-6-phenylcarbazole is C1=CCCC(n2c3ccccc3c3cc(-c4ccc5c(c4)c4cc(-c6ccccc6)ccc4n5-c4cccc5sc6ccccc6c45)ccc32)=C1.
What is the InChIKey of 3-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)-9-dibenzothiophen-1-yl-6-phenylcarbazole?
The InChIKey is PBHVURGBZWVTCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H32N2S/c1-3-12-31(13-4-1)32-22-26-43-39(28-32)40-30-34(24-27-44(40)50(43)45-19-11-21-47-48(45)37-17-8-10-20-46(37)51-47)33-23-25-42-38(29-33)36-16-7-9-18-41(36)49(42)35-14-5-2-6-15-35/h1-5,7-14,16-30H,6,15H2.
What are the key properties of 3-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)-9-dibenzothiophen-1-yl-6-phenylcarbazole?
3-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)-9-dibenzothiophen-1-yl-6-phenylcarbazole has a molecular weight of 668.87 g/mol, XLogP of 13.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)-9-dibenzothiophen-1-yl-6-phenylcarbazole is sourced from PubChem (CID 169036908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).