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

C42H26N2S — CID 134530331

IUPAC12-phenyl-7-(9-phenylcarbazol-2-yl)-[1]benzothiolo[3,2-a]carbazole
SMILESc1ccc(-n2c3ccccc3c3ccc(-c4cc5sc6ccccc6c5c5c4c4ccccc4n5-c4ccccc4)cc32)cc1
InChIInChI=1S/C42H26N2S/c1-3-13-28(14-4-1)43-35-20-10-7-17-30(35)31-24-23-27(25-37(31)43)34-26-39-41(33-19-9-12-22-38(33)45-39)42-40(34)32-18-8-11-21-36(32)44(42)29-15-5-2-6-16-29/h1-26H
InChIKeyVXTAAXGDTAZIDG-UHFFFAOYSA-N
MW590.75 g/mol
LogP11.92
Rot. Bonds3

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

12-phenyl-7-(9-phenylcarbazol-2-yl)-[1]benzothiolo[3,2-a]carbazole (PubChem CID 134530331) has the molecular formula C42H26N2S and a molecular weight of 590.75 g/mol. Its IUPAC name is 12-phenyl-7-(9-phenylcarbazol-2-yl)-[1]benzothiolo[3,2-a]carbazole.

Molecular Properties

Compound Name12-phenyl-7-(9-phenylcarbazol-2-yl)-[1]benzothiolo[3,2-a]carbazole
PubChem CID134530331
Molecular FormulaC42H26N2S
Molecular Weight590.75 g/mol
Exact Mass590.18
IUPAC Name12-phenyl-7-(9-phenylcarbazol-2-yl)-[1]benzothiolo[3,2-a]carbazole
SMILESc1ccc(-n2c3ccccc3c3ccc(-c4cc5sc6ccccc6c5c5c4c4ccccc4n5-c4ccccc4)cc32)cc1
InChIInChI=1S/C42H26N2S/c1-3-13-28(14-4-1)43-35-20-10-7-17-30(35)31-24-23-27(25-37(31)43)34-26-39-41(33-19-9-12-22-38(33)45-39)42-40(34)32-18-8-11-21-36(32)44(42)29-15-5-2-6-16-29/h1-26H
InChIKeyVXTAAXGDTAZIDG-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-3-yl)-[1]benzothiolo[3,2-a]carbazole
CID 134530318
2-[9-(4-dibenzothiophen-1-ylphenyl)carbazol-4-yl]-9-phenylcarbazole
CID 166510069
2-[9-[4-(4-dibenzothiophen-1-ylphenyl)phenyl]carbazol-4-yl]-9-phenylcarbazole
CID 166510060
2-[9-(3-dibenzothiophen-1-ylphenyl)carbazol-4-yl]-9-phenylcarbazole
CID 166510074
9-phenyl-3-[1-(9-phenylcarbazol-3-yl)dibenzothiophen-3-yl]carbazole
CID 158654712
12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenyl-[1]benzothiolo[3,2-a]carbazole;12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7-phenyl-[1]benzothiolo[3,2-a]carbazole;12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-10-phenyl-[1]benzothiolo[3,2-a]carbazole
CID 158122781
10-phenyl-9-(9-phenylcarbazol-2-yl)-[1]benzothiolo[3,2-b]indole
CID 164827876
12-[3-(9-phenylcarbazol-2-yl)phenyl]-9-thia-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene
CID 134359112
2-[9-(2-dibenzothiophen-2-ylphenyl)carbazol-4-yl]-9-phenylcarbazole
CID 166510089
N-(4-naphtho[2,1-b][1]benzothiol-5-ylphenyl)-9-phenyl-N-(4-phenylphenyl)carbazol-2-amine
CID 170042369
12-phenyl-15-(4-phenylphenyl)-24-thia-12,15-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.018,23]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),18,20,22,26-dodecaene
CID 144705068
12-[4-(3,5-diphenylphenyl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 118503100

Frequently Asked Questions

What is the IUPAC name of 12-phenyl-7-(9-phenylcarbazol-2-yl)-[1]benzothiolo[3,2-a]carbazole?
The IUPAC name of 12-phenyl-7-(9-phenylcarbazol-2-yl)-[1]benzothiolo[3,2-a]carbazole (CID 134530331) is 12-phenyl-7-(9-phenylcarbazol-2-yl)-[1]benzothiolo[3,2-a]carbazole.
What is the SMILES notation for 12-phenyl-7-(9-phenylcarbazol-2-yl)-[1]benzothiolo[3,2-a]carbazole?
The canonical SMILES for 12-phenyl-7-(9-phenylcarbazol-2-yl)-[1]benzothiolo[3,2-a]carbazole is c1ccc(-n2c3ccccc3c3ccc(-c4cc5sc6ccccc6c5c5c4c4ccccc4n5-c4ccccc4)cc32)cc1.
What is the InChIKey of 12-phenyl-7-(9-phenylcarbazol-2-yl)-[1]benzothiolo[3,2-a]carbazole?
The InChIKey is VXTAAXGDTAZIDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26N2S/c1-3-13-28(14-4-1)43-35-20-10-7-17-30(35)31-24-23-27(25-37(31)43)34-26-39-41(33-19-9-12-22-38(33)45-39)42-40(34)32-18-8-11-21-36(32)44(42)29-15-5-2-6-16-29/h1-26H.
What are the key properties of 12-phenyl-7-(9-phenylcarbazol-2-yl)-[1]benzothiolo[3,2-a]carbazole?
12-phenyl-7-(9-phenylcarbazol-2-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-2-yl)-[1]benzothiolo[3,2-a]carbazole is sourced from PubChem (CID 134530331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).