2-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;12-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-[1]benzofuro[2,3-a]carbazole;12-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-[1]benzothiolo[2,3-a]carbazole;4-phenyl-2-(11-phenylindolo[2,3-a]carbazol-12-yl)-[1]benzothiolo[3,2-d]pyrimidine

C145H87N13OS5 — CID 161378881

About 2-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;12-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-[1]benzofuro[2,3-a]carbazole;12-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-[1]benzothiolo[2,3-a]carbazole;4-phenyl-2-(11-phenylindolo[2,3-a]carbazol-12-yl)-[1]benzothiolo[3,2-d]pyrimidine

2-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;12-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-[1]benzofuro[2,3-a]carbazole;12-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-[1]benzothiolo[2,3-a]carbazole;4-phenyl-2-(11-phenylindolo[2,3-a]carbazol-12-yl)-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 161378881) has the molecular formula C145H87N13OS5 and a molecular weight of 2187.72 g/mol. Its IUPAC name is 2-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;12-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-[1]benzofuro[2,3-a]carbazole;12-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-[1]benzothiolo[2,3-a]carbazole;4-phenyl-2-(11-phenylindolo[2,3-a]carbazol-12-yl)-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 2-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;12-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-[1]benzofuro[2,3-a]carbazole;12-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-[1]benzothiolo[2,3-a]carbazole;4-phenyl-2-(11-phenylindolo[2,3-a]carbazol-12-yl)-[1]benzothiolo[3,2-d]pyrimidine
• PubChem CID: 161378881
• Molecular Formula: C145H87N13OS5
• Molecular Weight: 2187.72 g/mol
• Exact Mass: 2185.58
• IUPAC Name: 2-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;12-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-[1]benzofuro[2,3-a]carbazole;12-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-[1]benzothiolo[2,3-a]carbazole;4-phenyl-2-(11-phenylindolo[2,3-a]carbazol-12-yl)-[1]benzothiolo[3,2-d]pyrimidine
• SMILES: CC1(C)c2ccccc2-c2ccc3c4ccccc4n(-c4nc(-c5ccccc5)c5sc6ccccc6c5n4)c3c21.c1ccc(-c2nc(-n3c4ccccc4c4ccc5c6ccccc6n(-c6ccccc6)c5c43)nc3c2sc2ccccc23)cc1.c1ccc(-c2nc(-n3c4ccccc4c4ccc5c6ccccc6oc5c43)nc3c2sc2ccccc23)cc1.c1ccc(-c2nc(-n3c4ccccc4c4ccc5c6ccccc6sc5c43)nc3c2sc2ccccc23)cc1
• InChI: InChI=1S/C40H24N4S.C37H25N3S.C34H19N3OS.C34H19N3S2/c1-3-13-25(14-4-1)35-39-36(31-19-9-12-22-34(31)45-39)42-40(41-35)44-33-21-11-8-18-28(33)30-24-23-29-27-17-7-10-20-32(27)43(37(29)38(30)44)26-15-5-2-6-16-26;1-37(2)28-17-9-6-14-23(28)25-20-21-26-24-15-7-10-18-29(24)40(34(26)31(25)37)36-38-32(22-12-4-3-5-13-22)35-33(39-36)27-16-8-11-19-30(27)41-35;2*1-2-10-20(11-3-1)29-33-30(25-14-6-9-17-28(25)39-33)36-34(35-29)37-26-15-7-4-12-21(26)23-18-19-24-22-13-5-8-16-27(22)38-32(24)31(23)37/h1-24H;3-21H,1-2H3;2*1-19H
• InChIKey: VRLKHZIPTQFROF-UHFFFAOYSA-N
• XLogP: 40.11
• TPSA: 140.91 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 9
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2187.72
LogP ≤ 5	40.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 2-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;12-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-[1]benzofuro[2,3-a]carbazole;12-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-[1]benzothiolo[2,3-a]carbazole;4-phenyl-2-(11-phenylindolo[2,3-a]carbazol-12-yl)-[1]benzothiolo[3,2-d]pyrimidine?

The IUPAC name of 2-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;12-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-[1]benzofuro[2,3-a]carbazole;12-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-[1]benzothiolo[2,3-a]carbazole;4-phenyl-2-(11-phenylindolo[2,3-a]carbazol-12-yl)-[1]benzothiolo[3,2-d]pyrimidine (CID 161378881) is 2-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;12-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-[1]benzofuro[2,3-a]carbazole;12-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-[1]benzothiolo[2,3-a]carbazole;4-phenyl-2-(11-phenylindolo[2,3-a]carbazol-12-yl)-[1]benzothiolo[3,2-d]pyrimidine.

What is the SMILES notation for 2-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;12-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-[1]benzofuro[2,3-a]carbazole;12-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-[1]benzothiolo[2,3-a]carbazole;4-phenyl-2-(11-phenylindolo[2,3-a]carbazol-12-yl)-[1]benzothiolo[3,2-d]pyrimidine?

The canonical SMILES for 2-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;12-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-[1]benzofuro[2,3-a]carbazole;12-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-[1]benzothiolo[2,3-a]carbazole;4-phenyl-2-(11-phenylindolo[2,3-a]carbazol-12-yl)-[1]benzothiolo[3,2-d]pyrimidine is CC1(C)c2ccccc2-c2ccc3c4ccccc4n(-c4nc(-c5ccccc5)c5sc6ccccc6c5n4)c3c21.c1ccc(-c2nc(-n3c4ccccc4c4ccc5c6ccccc6n(-c6ccccc6)c5c43)nc3c2sc2ccccc23)cc1.c1ccc(-c2nc(-n3c4ccccc4c4ccc5c6ccccc6oc5c43)nc3c2sc2ccccc23)cc1.c1ccc(-c2nc(-n3c4ccccc4c4ccc5c6ccccc6sc5c43)nc3c2sc2ccccc23)cc1.

What is the InChIKey of 2-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;12-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-[1]benzofuro[2,3-a]carbazole;12-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-[1]benzothiolo[2,3-a]carbazole;4-phenyl-2-(11-phenylindolo[2,3-a]carbazol-12-yl)-[1]benzothiolo[3,2-d]pyrimidine?

The InChIKey is VRLKHZIPTQFROF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24N4S.C37H25N3S.C34H19N3OS.C34H19N3S2/c1-3-13-25(14-4-1)35-39-36(31-19-9-12-22-34(31)45-39)42-40(41-35)44-33-21-11-8-18-28(33)30-24-23-29-27-17-7-10-20-32(27)43(37(29)38(30)44)26-15-5-2-6-16-26;1-37(2)28-17-9-6-14-23(28)25-20-21-26-24-15-7-10-18-29(24)40(34(26)31(25)37)36-38-32(22-12-4-3-5-13-22)35-33(39-36)27-16-8-11-19-30(27)41-35;2*1-2-10-20(11-3-1)29-33-30(25-14-6-9-17-28(25)39-33)36-34(35-29)37-26-15-7-4-12-21(26)23-18-19-24-22-13-5-8-16-27(22)38-32(24)31(23)37/h1-24H;3-21H,1-2H3;2*1-19H.

What are the key properties of 2-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;12-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-[1]benzofuro[2,3-a]carbazole;12-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-[1]benzothiolo[2,3-a]carbazole;4-phenyl-2-(11-phenylindolo[2,3-a]carbazol-12-yl)-[1]benzothiolo[3,2-d]pyrimidine?

2-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;12-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-[1]benzofuro[2,3-a]carbazole;12-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-[1]benzothiolo[2,3-a]carbazole;4-phenyl-2-(11-phenylindolo[2,3-a]carbazol-12-yl)-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 2187.72 g/mol, XLogP of 40.11, 9 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;12-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-[1]benzofuro[2,3-a]carbazole;12-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-[1]benzothiolo[2,3-a]carbazole;4-phenyl-2-(11-phenylindolo[2,3-a]carbazol-12-yl)-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 161378881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).