4-[4-[3,5-di(carbazol-9-yl)carbazol-9-yl]-3,5-diphenylphenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine

C70H43N5S — CID 146280738

About 4-[4-[3,5-di(carbazol-9-yl)carbazol-9-yl]-3,5-diphenylphenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine

4-[4-[3,5-di(carbazol-9-yl)carbazol-9-yl]-3,5-diphenylphenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 146280738) has the molecular formula C70H43N5S and a molecular weight of 986.22 g/mol. Its IUPAC name is 4-[4-[3,5-di(carbazol-9-yl)carbazol-9-yl]-3,5-diphenylphenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 4-[4-[3,5-di(carbazol-9-yl)carbazol-9-yl]-3,5-diphenylphenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
• PubChem CID: 146280738
• Molecular Formula: C70H43N5S
• Molecular Weight: 986.22 g/mol
• Exact Mass: 985.32
• IUPAC Name: 4-[4-[3,5-di(carbazol-9-yl)carbazol-9-yl]-3,5-diphenylphenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
• SMILES: c1ccc(-c2nc(-c3cc(-c4ccccc4)c(-n4c5ccc(-n6c7ccccc7c7ccccc76)cc5c5c(-n6c7ccccc7c7ccccc76)cccc54)c(-c4ccccc4)c3)c3sc4ccccc4c3n2)cc1
• InChI: InChI=1S/C70H43N5S/c1-4-21-44(22-5-1)54-41-47(66-69-67(53-31-14-19-38-64(53)76-69)72-70(71-66)46-25-8-3-9-26-46)42-55(45-23-6-2-7-24-45)68(54)75-61-40-39-48(73-57-32-15-10-27-49(57)50-28-11-16-33-58(50)73)43-56(61)65-62(36-20-37-63(65)75)74-59-34-17-12-29-51(59)52-30-13-18-35-60(52)74/h1-43H
• InChIKey: DPJHKVBQOJAEOK-UHFFFAOYSA-N
• XLogP: 18.80
• TPSA: 40.57 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	986.22
LogP ≤ 5	18.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3,5-di(carbazol-9-yl)carbazol-9-yl]-3,5-diphenylphenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine?

The IUPAC name of 4-[4-[3,5-di(carbazol-9-yl)carbazol-9-yl]-3,5-diphenylphenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine (CID 146280738) is 4-[4-[3,5-di(carbazol-9-yl)carbazol-9-yl]-3,5-diphenylphenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine.

What is the SMILES notation for 4-[4-[3,5-di(carbazol-9-yl)carbazol-9-yl]-3,5-diphenylphenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine?

The canonical SMILES for 4-[4-[3,5-di(carbazol-9-yl)carbazol-9-yl]-3,5-diphenylphenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2nc(-c3cc(-c4ccccc4)c(-n4c5ccc(-n6c7ccccc7c7ccccc76)cc5c5c(-n6c7ccccc7c7ccccc76)cccc54)c(-c4ccccc4)c3)c3sc4ccccc4c3n2)cc1.

What is the InChIKey of 4-[4-[3,5-di(carbazol-9-yl)carbazol-9-yl]-3,5-diphenylphenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine?

The InChIKey is DPJHKVBQOJAEOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H43N5S/c1-4-21-44(22-5-1)54-41-47(66-69-67(53-31-14-19-38-64(53)76-69)72-70(71-66)46-25-8-3-9-26-46)42-55(45-23-6-2-7-24-45)68(54)75-61-40-39-48(73-57-32-15-10-27-49(57)50-28-11-16-33-58(50)73)43-56(61)65-62(36-20-37-63(65)75)74-59-34-17-12-29-51(59)52-30-13-18-35-60(52)74/h1-43H.

What are the key properties of 4-[4-[3,5-di(carbazol-9-yl)carbazol-9-yl]-3,5-diphenylphenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine?

4-[4-[3,5-di(carbazol-9-yl)carbazol-9-yl]-3,5-diphenylphenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 986.22 g/mol, XLogP of 18.80, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3,5-di(carbazol-9-yl)carbazol-9-yl]-3,5-diphenylphenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 146280738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).