12-phenyl-7-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-a]carbazole

C42H26N2S — CID 134530318

IUPAC12-phenyl-7-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-a]carbazole
SMILESc1ccc(-n2c3ccccc3c3cc(-c4cc5sc6ccccc6c5c5c4c4ccccc4n5-c4ccccc4)ccc32)cc1
InChIInChI=1S/C42H26N2S/c1-3-13-28(14-4-1)43-35-20-10-7-17-30(35)34-25-27(23-24-37(34)43)33-26-39-41(32-19-9-12-22-38(32)45-39)42-40(33)31-18-8-11-21-36(31)44(42)29-15-5-2-6-16-29/h1-26H
InChIKeySEQKGGCHOKDHEJ-UHFFFAOYSA-N
MW590.75 g/mol
LogP11.92
Rot. Bonds3

About 12-phenyl-7-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-a]carbazole

12-phenyl-7-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-a]carbazole (PubChem CID 134530318) has the molecular formula C42H26N2S and a molecular weight of 590.75 g/mol. Its IUPAC name is 12-phenyl-7-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-a]carbazole.

Molecular Properties

Compound Name12-phenyl-7-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-a]carbazole
PubChem CID134530318
Molecular FormulaC42H26N2S
Molecular Weight590.75 g/mol
Exact Mass590.18
IUPAC Name12-phenyl-7-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-a]carbazole
SMILESc1ccc(-n2c3ccccc3c3cc(-c4cc5sc6ccccc6c5c5c4c4ccccc4n5-c4ccccc4)ccc32)cc1
InChIInChI=1S/C42H26N2S/c1-3-13-28(14-4-1)43-35-20-10-7-17-30(35)34-25-27(23-24-37(34)43)33-26-39-41(32-19-9-12-22-38(32)45-39)42-40(33)31-18-8-11-21-36(31)44(42)29-15-5-2-6-16-29/h1-26H
InChIKeySEQKGGCHOKDHEJ-UHFFFAOYSA-N
XLogP11.92
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.75
LogP ≤ 511.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

12-phenyl-7-(9-phenylcarbazol-2-yl)-[1]benzothiolo[3,2-a]carbazole
CID 134530331
9-phenyl-3-[1-(9-phenylcarbazol-3-yl)dibenzothiophen-3-yl]carbazole
CID 158654712
5-(9-phenylcarbazol-3-yl)-12-(3-phenylphenyl)-[1]benzothiolo[2,3-a]carbazole
CID 134530228
7,12-diphenyl-6-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-a]carbazole
CID 134530394
12-phenyl-5-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-a]carbazole;12-phenyl-5-[9-(3-phenylphenyl)carbazol-3-yl]-[1]benzothiolo[2,3-a]carbazole;12-phenyl-5-[9-(4-phenylphenyl)carbazol-3-yl]-[1]benzothiolo[2,3-a]carbazole
CID 160860799
2-[(1Z)-buta-1,3-dienyl]-1-methyl-10-phenyl-5-(9-phenylcarbazol-3-yl)thieno[3,2-a]carbazole
CID 134534093
3-(1-methyldibenzothiophen-3-yl)-9-phenylcarbazole
CID 147051964
3-(8-dibenzothiophen-2-yldibenzothiophen-2-yl)-9-phenylcarbazole
CID 138474901
7-dibenzothiophen-2-yl-9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 122599828
CID 146717343
CID 146717343
3-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]dibenzothiophen-1-yl]-9-phenylcarbazole
CID 156549994
3-dibenzothiophen-3-yl-9-phenylcarbazole
CID 121324897

Frequently Asked Questions

What is the IUPAC name of 12-phenyl-7-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-a]carbazole?
The IUPAC name of 12-phenyl-7-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-a]carbazole (CID 134530318) is 12-phenyl-7-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-a]carbazole.
What is the SMILES notation for 12-phenyl-7-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-a]carbazole?
The canonical SMILES for 12-phenyl-7-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-a]carbazole is c1ccc(-n2c3ccccc3c3cc(-c4cc5sc6ccccc6c5c5c4c4ccccc4n5-c4ccccc4)ccc32)cc1.
What is the InChIKey of 12-phenyl-7-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-a]carbazole?
The InChIKey is SEQKGGCHOKDHEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26N2S/c1-3-13-28(14-4-1)43-35-20-10-7-17-30(35)34-25-27(23-24-37(34)43)33-26-39-41(32-19-9-12-22-38(32)45-39)42-40(33)31-18-8-11-21-36(31)44(42)29-15-5-2-6-16-29/h1-26H.
What are the key properties of 12-phenyl-7-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-a]carbazole?
12-phenyl-7-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-a]carbazole has a molecular weight of 590.75 g/mol, XLogP of 11.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-phenyl-7-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-a]carbazole is sourced from PubChem (CID 134530318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).