12-[3-(2,9,9-triphenyl-[1]benzogermolo[2,3-d]pyrimidin-4-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole

C52H33GeN3S — CID 140805957

About 12-[3-(2,9,9-triphenyl-[1]benzogermolo[2,3-d]pyrimidin-4-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole

12-[3-(2,9,9-triphenyl-[1]benzogermolo[2,3-d]pyrimidin-4-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole (PubChem CID 140805957) has the molecular formula C52H33GeN3S and a molecular weight of 804.53 g/mol. Its IUPAC name is 12-[3-(2,9,9-triphenyl-[1]benzogermolo[2,3-d]pyrimidin-4-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole.

Molecular Properties

• Compound Name: 12-[3-(2,9,9-triphenyl-[1]benzogermolo[2,3-d]pyrimidin-4-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole
• PubChem CID: 140805957
• Molecular Formula: C52H33GeN3S
• Molecular Weight: 804.53 g/mol
• Exact Mass: 805.16
• IUPAC Name: 12-[3-(2,9,9-triphenyl-[1]benzogermolo[2,3-d]pyrimidin-4-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole
• SMILES: c1ccc(-c2nc(-c3cccc(-n4c5ccccc5c5ccc6c7ccccc7sc6c54)c3)c3c(n2)[Ge](c2ccccc2)(c2ccccc2)c2ccccc2-3)cc1
• InChI: InChI=1S/C52H33GeN3S/c1-4-17-34(18-5-1)52-54-48(47-43-27-10-13-28-44(43)53(51(47)55-52,36-20-6-2-7-21-36)37-22-8-3-9-23-37)35-19-16-24-38(33-35)56-45-29-14-11-25-39(45)41-31-32-42-40-26-12-15-30-46(40)57-50(42)49(41)56/h1-33H
• InChIKey: BYAREJAALYVVSB-UHFFFAOYSA-N
• XLogP: 10.63
• TPSA: 30.71 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.53
LogP ≤ 5	10.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 12-[3-(2,9,9-triphenyl-[1]benzogermolo[2,3-d]pyrimidin-4-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole?

The IUPAC name of 12-[3-(2,9,9-triphenyl-[1]benzogermolo[2,3-d]pyrimidin-4-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole (CID 140805957) is 12-[3-(2,9,9-triphenyl-[1]benzogermolo[2,3-d]pyrimidin-4-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole.

What is the SMILES notation for 12-[3-(2,9,9-triphenyl-[1]benzogermolo[2,3-d]pyrimidin-4-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole?

The canonical SMILES for 12-[3-(2,9,9-triphenyl-[1]benzogermolo[2,3-d]pyrimidin-4-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole is c1ccc(-c2nc(-c3cccc(-n4c5ccccc5c5ccc6c7ccccc7sc6c54)c3)c3c(n2)[Ge](c2ccccc2)(c2ccccc2)c2ccccc2-3)cc1.

What is the InChIKey of 12-[3-(2,9,9-triphenyl-[1]benzogermolo[2,3-d]pyrimidin-4-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole?

The InChIKey is BYAREJAALYVVSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H33GeN3S/c1-4-17-34(18-5-1)52-54-48(47-43-27-10-13-28-44(43)53(51(47)55-52,36-20-6-2-7-21-36)37-22-8-3-9-23-37)35-19-16-24-38(33-35)56-45-29-14-11-25-39(45)41-31-32-42-40-26-12-15-30-46(40)57-50(42)49(41)56/h1-33H.

What are the key properties of 12-[3-(2,9,9-triphenyl-[1]benzogermolo[2,3-d]pyrimidin-4-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole?

12-[3-(2,9,9-triphenyl-[1]benzogermolo[2,3-d]pyrimidin-4-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole has a molecular weight of 804.53 g/mol, XLogP of 10.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[3-(2,9,9-triphenyl-[1]benzogermolo[2,3-d]pyrimidin-4-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole is sourced from PubChem (CID 140805957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).