3-(9-dibenzothiophen-2-ylcarbazol-3-yl)-9-(4-phenylcyclohexa-2,4-dien-1-yl)carbazole

C48H32N2S — CID 139447207

IUPAC3-(9-dibenzothiophen-2-ylcarbazol-3-yl)-9-(4-phenylcyclohexa-2,4-dien-1-yl)carbazole
SMILESC1=CC(n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccc5sc6ccccc6c5c4)ccc32)CC=C1c1ccccc1
InChIInChI=1S/C48H32N2S/c1-2-10-31(11-3-1)32-18-22-35(23-19-32)49-43-15-7-4-12-37(43)40-28-33(20-25-45(40)49)34-21-26-46-41(29-34)38-13-5-8-16-44(38)50(46)36-24-27-48-42(30-36)39-14-6-9-17-47(39)51-48/h1-22,24-30,35H,23H2
InChIKeyPSKZNNNABALQIT-UHFFFAOYSA-N
MW668.87 g/mol
LogP13.51
Rot. Bonds4

About 3-(9-dibenzothiophen-2-ylcarbazol-3-yl)-9-(4-phenylcyclohexa-2,4-dien-1-yl)carbazole

3-(9-dibenzothiophen-2-ylcarbazol-3-yl)-9-(4-phenylcyclohexa-2,4-dien-1-yl)carbazole (PubChem CID 139447207) has the molecular formula C48H32N2S and a molecular weight of 668.87 g/mol. Its IUPAC name is 3-(9-dibenzothiophen-2-ylcarbazol-3-yl)-9-(4-phenylcyclohexa-2,4-dien-1-yl)carbazole.

Molecular Properties

Compound Name3-(9-dibenzothiophen-2-ylcarbazol-3-yl)-9-(4-phenylcyclohexa-2,4-dien-1-yl)carbazole
PubChem CID139447207
Molecular FormulaC48H32N2S
Molecular Weight668.87 g/mol
Exact Mass668.23
IUPAC Name3-(9-dibenzothiophen-2-ylcarbazol-3-yl)-9-(4-phenylcyclohexa-2,4-dien-1-yl)carbazole
SMILESC1=CC(n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccc5sc6ccccc6c5c4)ccc32)CC=C1c1ccccc1
InChIInChI=1S/C48H32N2S/c1-2-10-31(11-3-1)32-18-22-35(23-19-32)49-43-15-7-4-12-37(43)40-28-33(20-25-45(40)49)34-21-26-46-41(29-34)38-13-5-8-16-44(38)50(46)36-24-27-48-42(30-36)39-14-6-9-17-47(39)51-48/h1-22,24-30,35H,23H2
InChIKeyPSKZNNNABALQIT-UHFFFAOYSA-N
XLogP13.51
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 ≤ 513.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-carbazol-9-yl-9-dibenzothiophen-2-yl-6-(6,9-diphenylcarbazol-3-yl)carbazole
CID 71232534
CID 144619443
CID 144619443
3-[9-(3-dibenzothiophen-2-ylphenyl)carbazol-3-yl]-9-(4-phenylphenyl)carbazole
CID 138475005
3-(9-dibenzothiophen-2-ylcarbazol-3-yl)-9-(9-methylcarbazol-3-yl)carbazole
CID 71232770
3-[3-carbazol-9-yl-5-(9-dibenzothiophen-2-ylcarbazol-3-yl)phenyl]-9-dibenzothiophen-2-ylcarbazole
CID 122472183
9-[4-(4-dibenzothiophen-2-ylphenyl)phenyl]-3-(3-phenylphenyl)carbazole
CID 163975488
3-(9-dibenzothiophen-2-ylcarbazol-3-yl)-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 90211472
3-(8-dibenzothiophen-2-yldibenzothiophen-2-yl)-9-phenylcarbazole
CID 138474901
4-cyclohexa-1,3-dien-1-yl-N-[4-(9-dibenzothiophen-2-ylcarbazol-3-yl)cyclohexa-2,4-dien-1-yl]-N-(4-phenylphenyl)aniline
CID 170131651
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
9-(8-carbazol-9-yldibenzothiophen-2-yl)carbazole;ethane;3-phenyl-9-[3-(3-phenylcarbazol-9-yl)phenyl]carbazole
CID 144750087
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-dibenzothiophen-2-ylcarbazol-3-yl)-9-(4-phenylcyclohexa-2,4-dien-1-yl)carbazole?
The IUPAC name of 3-(9-dibenzothiophen-2-ylcarbazol-3-yl)-9-(4-phenylcyclohexa-2,4-dien-1-yl)carbazole (CID 139447207) is 3-(9-dibenzothiophen-2-ylcarbazol-3-yl)-9-(4-phenylcyclohexa-2,4-dien-1-yl)carbazole.
What is the SMILES notation for 3-(9-dibenzothiophen-2-ylcarbazol-3-yl)-9-(4-phenylcyclohexa-2,4-dien-1-yl)carbazole?
The canonical SMILES for 3-(9-dibenzothiophen-2-ylcarbazol-3-yl)-9-(4-phenylcyclohexa-2,4-dien-1-yl)carbazole is C1=CC(n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccc5sc6ccccc6c5c4)ccc32)CC=C1c1ccccc1.
What is the InChIKey of 3-(9-dibenzothiophen-2-ylcarbazol-3-yl)-9-(4-phenylcyclohexa-2,4-dien-1-yl)carbazole?
The InChIKey is PSKZNNNABALQIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H32N2S/c1-2-10-31(11-3-1)32-18-22-35(23-19-32)49-43-15-7-4-12-37(43)40-28-33(20-25-45(40)49)34-21-26-46-41(29-34)38-13-5-8-16-44(38)50(46)36-24-27-48-42(30-36)39-14-6-9-17-47(39)51-48/h1-22,24-30,35H,23H2.
What are the key properties of 3-(9-dibenzothiophen-2-ylcarbazol-3-yl)-9-(4-phenylcyclohexa-2,4-dien-1-yl)carbazole?
3-(9-dibenzothiophen-2-ylcarbazol-3-yl)-9-(4-phenylcyclohexa-2,4-dien-1-yl)carbazole has a molecular weight of 668.87 g/mol, XLogP of 13.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9-dibenzothiophen-2-ylcarbazol-3-yl)-9-(4-phenylcyclohexa-2,4-dien-1-yl)carbazole is sourced from PubChem (CID 139447207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).