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

C40H23N3S2 — CID 130333571

IUPAC12-[2-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole
SMILESc1ccc(-c2nc(-c3ccccc3-n3c4ccccc4c4ccc5sc6ccccc6c5c43)nc3sc4ccccc4c23)cc1
InChIInChI=1S/C40H23N3S2/c1-2-12-24(13-3-1)37-36-29-17-7-11-21-33(29)45-40(36)42-39(41-37)27-15-5-9-19-31(27)43-30-18-8-4-14-25(30)26-22-23-34-35(38(26)43)28-16-6-10-20-32(28)44-34/h1-23H
InChIKeyILKZEYRSRHOYHV-UHFFFAOYSA-N
MW609.78 g/mol
LogP11.64
Rot. Bonds3

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

12-[2-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole (PubChem CID 130333571) has the molecular formula C40H23N3S2 and a molecular weight of 609.78 g/mol. Its IUPAC name is 12-[2-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole.

Molecular Properties

Compound Name12-[2-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole
PubChem CID130333571
Molecular FormulaC40H23N3S2
Molecular Weight609.78 g/mol
Exact Mass609.13
IUPAC Name12-[2-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole
SMILESc1ccc(-c2nc(-c3ccccc3-n3c4ccccc4c4ccc5sc6ccccc6c5c43)nc3sc4ccccc4c23)cc1
InChIInChI=1S/C40H23N3S2/c1-2-12-24(13-3-1)37-36-29-17-7-11-21-33(29)45-40(36)42-39(41-37)27-15-5-9-19-31(27)43-30-18-8-4-14-25(30)26-22-23-34-35(38(26)43)28-16-6-10-20-32(28)44-34/h1-23H
InChIKeyILKZEYRSRHOYHV-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-[2-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole with MolForge

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Related Compounds

4-phenyl-2-[2-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine
CID 130333572
12-[3-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 130334120
4-phenyl-2-[2-[2-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine
CID 122489942
12-[2-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 167193517
2-methyl-39-phenyl-28-thia-11,19,38-triazadecacyclo[17.16.2.29,12.02,10.03,8.013,18.020,32.021,29.022,27.033,37]nonatriaconta-1(36),3,5,7,9(39),10,12(38),13,15,17,20(32),21(29),22,24,26,30,33(37),34-octadecaene
CID 130340822
4-(4-phenylphenyl)-2-[2-[2-[4-(4-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine
CID 122489954
2-phenyl-4-[3-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine
CID 130334070
3-(2,4-diphenylpyrimidin-5-yl)-25-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(26),19,21,23,27-tridecaene
CID 126737856
12-[4-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-[1]benzofuro[3,2-a]carbazole
CID 130334115
4-([1]benzothiolo[3,2-a]carbazol-12-yl)-3-[4-[2-([1]benzothiolo[3,2-a]carbazol-12-yl)-5-cyanophenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 138712823
2-phenyl-4-[2-[2-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine
CID 122489939
12-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzothiol-10-yl]-[1]benzothiolo[3,2-a]carbazole
CID 154968575

Frequently Asked Questions

What is the IUPAC name of 12-[2-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole?
The IUPAC name of 12-[2-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole (CID 130333571) is 12-[2-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole.
What is the SMILES notation for 12-[2-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole?
The canonical SMILES for 12-[2-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole is c1ccc(-c2nc(-c3ccccc3-n3c4ccccc4c4ccc5sc6ccccc6c5c43)nc3sc4ccccc4c23)cc1.
What is the InChIKey of 12-[2-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole?
The InChIKey is ILKZEYRSRHOYHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H23N3S2/c1-2-12-24(13-3-1)37-36-29-17-7-11-21-33(29)45-40(36)42-39(41-37)27-15-5-9-19-31(27)43-30-18-8-4-14-25(30)26-22-23-34-35(38(26)43)28-16-6-10-20-32(28)44-34/h1-23H.
What are the key properties of 12-[2-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole?
12-[2-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-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-[2-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole is sourced from PubChem (CID 130333571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).