12-[4-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole

C40H23N3S2 — CID 130333800

IUPAC12-[4-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole
SMILESc1ccc(-c2nc(-c3ccc(-n4c5ccccc5c5ccc6c7ccccc7sc6c54)cc3)nc3c2sc2ccccc23)cc1
InChIInChI=1S/C40H23N3S2/c1-2-10-24(11-3-1)35-39-36(31-14-6-9-17-34(31)45-39)42-40(41-35)25-18-20-26(21-19-25)43-32-15-7-4-12-27(32)29-22-23-30-28-13-5-8-16-33(28)44-38(30)37(29)43/h1-23H
InChIKeyZFAYLMOGGFSENH-UHFFFAOYSA-N
MW609.78 g/mol
LogP11.64
Rot. Bonds3

About 12-[4-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole

12-[4-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole (PubChem CID 130333800) has the molecular formula C40H23N3S2 and a molecular weight of 609.78 g/mol. Its IUPAC name is 12-[4-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole.

Molecular Properties

Compound Name12-[4-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole
PubChem CID130333800
Molecular FormulaC40H23N3S2
Molecular Weight609.78 g/mol
Exact Mass609.13
IUPAC Name12-[4-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole
SMILESc1ccc(-c2nc(-c3ccc(-n4c5ccccc5c5ccc6c7ccccc7sc6c54)cc3)nc3c2sc2ccccc23)cc1
InChIInChI=1S/C40H23N3S2/c1-2-10-24(11-3-1)35-39-36(31-14-6-9-17-34(31)45-39)42-40(41-35)25-18-20-26(21-19-25)43-32-15-7-4-12-27(32)29-22-23-30-28-13-5-8-16-33(28)44-38(30)37(29)43/h1-23H
InChIKeyZFAYLMOGGFSENH-UHFFFAOYSA-N
XLogP11.64
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.78
LogP ≤ 511.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 12-[4-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole with MolForge

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Related Compounds

4-phenyl-2-[4-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 130333899
2-(4-carbazol-9-ylphenyl)-4,7-diphenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 163953353
12-(2,4-diphenyl-[1]benzothiolo[3,2-d]pyrimidin-7-yl)-[1]benzothiolo[2,3-a]carbazole;12-(2,4-diphenyl-[1]benzothiolo[3,2-d]pyrimidin-7-yl)-[1]benzothiolo[3,2-a]carbazole;7-(2,4-diphenyl-[1]benzothiolo[3,2-d]pyrimidin-7-yl)-[1]benzothiolo[2,3-b]carbazole
CID 165101586
12-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-18-(4-phenylphenyl)-15-thia-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene
CID 162701882
4-[3,5-diphenyl-4-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 146280402
12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-[1]benzothiolo[2,3-a]carbazole
CID 126580449
2,4-diphenyl-7-(5-phenylindolo[3,2-c]carbazol-12-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 164730465
2-(11-phenylindolo[2,3-a]carbazol-12-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 134369832
2,4-diphenyl-8-[3-(9-phenylcarbazol-1-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 142551153
4-phenyl-2-[8-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 158207930
12-[3-[6-[3-([1]benzothiolo[2,3-a]carbazol-12-yl)phenyl]-4-[4-([1]benzothiolo[2,3-a]carbazol-12-yl)phenyl]quinazolin-2-yl]phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 126630940
2-phenyl-8-[3-(9-phenylcarbazol-1-yl)phenyl]-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 142550880

Frequently Asked Questions

What is the IUPAC name of 12-[4-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole?
The IUPAC name of 12-[4-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole (CID 130333800) is 12-[4-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole.
What is the SMILES notation for 12-[4-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole?
The canonical SMILES for 12-[4-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole is c1ccc(-c2nc(-c3ccc(-n4c5ccccc5c5ccc6c7ccccc7sc6c54)cc3)nc3c2sc2ccccc23)cc1.
What is the InChIKey of 12-[4-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole?
The InChIKey is ZFAYLMOGGFSENH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H23N3S2/c1-2-10-24(11-3-1)35-39-36(31-14-6-9-17-34(31)45-39)42-40(41-35)25-18-20-26(21-19-25)43-32-15-7-4-12-27(32)29-22-23-30-28-13-5-8-16-33(28)44-38(30)37(29)43/h1-23H.
What are the key properties of 12-[4-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole?
12-[4-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole has a molecular weight of 609.78 g/mol, XLogP of 11.64, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole is sourced from PubChem (CID 130333800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).