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

C40H23N3S2 — CID 130333843

IUPAC12-[3-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole
SMILESc1ccc(-c2nc(-c3cccc(-n4c5ccccc5c5ccc6sc7ccccc7c6c54)c3)nc3c2sc2ccccc23)cc1
InChIInChI=1S/C40H23N3S2/c1-2-11-24(12-3-1)36-39-37(30-17-6-9-20-33(30)45-39)42-40(41-36)25-13-10-14-26(23-25)43-31-18-7-4-15-27(31)28-21-22-34-35(38(28)43)29-16-5-8-19-32(29)44-34/h1-23H
InChIKeyJXZUFEIMUXHAPN-UHFFFAOYSA-N
MW609.78 g/mol
LogP11.64
Rot. Bonds3

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

12-[3-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole (PubChem CID 130333843) has the molecular formula C40H23N3S2 and a molecular weight of 609.78 g/mol. Its IUPAC name is 12-[3-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole.

Molecular Properties

Compound Name12-[3-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole
PubChem CID130333843
Molecular FormulaC40H23N3S2
Molecular Weight609.78 g/mol
Exact Mass609.13
IUPAC Name12-[3-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole
SMILESc1ccc(-c2nc(-c3cccc(-n4c5ccccc5c5ccc6sc7ccccc7c6c54)c3)nc3c2sc2ccccc23)cc1
InChIInChI=1S/C40H23N3S2/c1-2-11-24(12-3-1)36-39-37(30-17-6-9-20-33(30)45-39)42-40(41-36)25-13-10-14-26(23-25)43-31-18-7-4-15-27(31)28-21-22-34-35(38(28)43)29-16-5-8-19-32(29)44-34/h1-23H
InChIKeyJXZUFEIMUXHAPN-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

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Related Compounds

12-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 164960183
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-[3-[2,6-bis[3-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]pyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 126630823
12-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-[1]benzothiolo[3,2-a]carbazole
CID 129224804
12-[3-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 130334120
4-phenyl-2-[3-(3-phenylcarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 154626603
12-[3-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 167192716
4-phenyl-2-[9-[4-phenyl-6-(9-phenylcarbazol-2-yl)-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 142519398
2,4-diphenyl-7-(5-phenylindolo[3,2-c]carbazol-12-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 164730465
2-[3-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 130333806
2,4-diphenyl-8-[3-(9-phenylcarbazol-1-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 142551153
2-(3-carbazol-9-ylphenyl)-4-[3-(8-phenylnaphthalen-1-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 177283104

Frequently Asked Questions

What is the IUPAC name of 12-[3-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole?
The IUPAC name of 12-[3-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole (CID 130333843) is 12-[3-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole.
What is the SMILES notation for 12-[3-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole?
The canonical SMILES for 12-[3-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole is c1ccc(-c2nc(-c3cccc(-n4c5ccccc5c5ccc6sc7ccccc7c6c54)c3)nc3c2sc2ccccc23)cc1.
What is the InChIKey of 12-[3-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole?
The InChIKey is JXZUFEIMUXHAPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H23N3S2/c1-2-11-24(12-3-1)36-39-37(30-17-6-9-20-33(30)45-39)42-40(41-36)25-13-10-14-26(23-25)43-31-18-7-4-15-27(31)28-21-22-34-35(38(28)43)29-16-5-8-19-32(29)44-34/h1-23H.
What are the key properties of 12-[3-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole?
12-[3-(4-phenyl-[1]benzothiolo[3,2-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-[3-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole is sourced from PubChem (CID 130333843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).