4,7-bis[4-(2,6-diphenyl-3-pyridinyl)phenyl]-2-[4-(9-phenylcarbazol-3-yl)phenyl]-1,3-benzothiazole

C77H50N4S — CID 121425864

About 4,7-bis[4-(2,6-diphenyl-3-pyridinyl)phenyl]-2-[4-(9-phenylcarbazol-3-yl)phenyl]-1,3-benzothiazole

4,7-bis[4-(2,6-diphenyl-3-pyridinyl)phenyl]-2-[4-(9-phenylcarbazol-3-yl)phenyl]-1,3-benzothiazole (PubChem CID 121425864) has the molecular formula C77H50N4S and a molecular weight of 1063.34 g/mol. Its IUPAC name is 4,7-bis[4-(2,6-diphenyl-3-pyridinyl)phenyl]-2-[4-(9-phenylcarbazol-3-yl)phenyl]-1,3-benzothiazole.

Molecular Properties

• Compound Name: 4,7-bis[4-(2,6-diphenyl-3-pyridinyl)phenyl]-2-[4-(9-phenylcarbazol-3-yl)phenyl]-1,3-benzothiazole
• PubChem CID: 121425864
• Molecular Formula: C77H50N4S
• Molecular Weight: 1063.34 g/mol
• Exact Mass: 1062.38
• IUPAC Name: 4,7-bis[4-(2,6-diphenyl-3-pyridinyl)phenyl]-2-[4-(9-phenylcarbazol-3-yl)phenyl]-1,3-benzothiazole
• SMILES: c1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(-c6ccc(-c7ccccc7)nc6-c6ccccc6)cc5)c5sc(-c6ccc(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)cc6)nc45)cc3)c(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C77H50N4S/c1-6-18-56(19-7-1)69-47-45-63(73(78-69)58-22-10-3-11-23-58)52-32-34-54(35-33-52)65-43-44-66(55-38-36-53(37-39-55)64-46-48-70(57-20-8-2-9-21-57)79-74(64)59-24-12-4-13-25-59)76-75(65)80-77(82-76)60-40-30-51(31-41-60)61-42-49-72-68(50-61)67-28-16-17-29-71(67)81(72)62-26-14-5-15-27-62/h1-50H
• InChIKey: SOQWWDQJQGAFGQ-UHFFFAOYSA-N
• XLogP: 20.85
• TPSA: 43.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1063.34
LogP ≤ 5	20.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4,7-bis[4-(2,6-diphenyl-3-pyridinyl)phenyl]-2-[4-(9-phenylcarbazol-3-yl)phenyl]-1,3-benzothiazole?

The IUPAC name of 4,7-bis[4-(2,6-diphenyl-3-pyridinyl)phenyl]-2-[4-(9-phenylcarbazol-3-yl)phenyl]-1,3-benzothiazole (CID 121425864) is 4,7-bis[4-(2,6-diphenyl-3-pyridinyl)phenyl]-2-[4-(9-phenylcarbazol-3-yl)phenyl]-1,3-benzothiazole.

What is the SMILES notation for 4,7-bis[4-(2,6-diphenyl-3-pyridinyl)phenyl]-2-[4-(9-phenylcarbazol-3-yl)phenyl]-1,3-benzothiazole?

The canonical SMILES for 4,7-bis[4-(2,6-diphenyl-3-pyridinyl)phenyl]-2-[4-(9-phenylcarbazol-3-yl)phenyl]-1,3-benzothiazole is c1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(-c6ccc(-c7ccccc7)nc6-c6ccccc6)cc5)c5sc(-c6ccc(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)cc6)nc45)cc3)c(-c3ccccc3)n2)cc1.

What is the InChIKey of 4,7-bis[4-(2,6-diphenyl-3-pyridinyl)phenyl]-2-[4-(9-phenylcarbazol-3-yl)phenyl]-1,3-benzothiazole?

The InChIKey is SOQWWDQJQGAFGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H50N4S/c1-6-18-56(19-7-1)69-47-45-63(73(78-69)58-22-10-3-11-23-58)52-32-34-54(35-33-52)65-43-44-66(55-38-36-53(37-39-55)64-46-48-70(57-20-8-2-9-21-57)79-74(64)59-24-12-4-13-25-59)76-75(65)80-77(82-76)60-40-30-51(31-41-60)61-42-49-72-68(50-61)67-28-16-17-29-71(67)81(72)62-26-14-5-15-27-62/h1-50H.

What are the key properties of 4,7-bis[4-(2,6-diphenyl-3-pyridinyl)phenyl]-2-[4-(9-phenylcarbazol-3-yl)phenyl]-1,3-benzothiazole?

4,7-bis[4-(2,6-diphenyl-3-pyridinyl)phenyl]-2-[4-(9-phenylcarbazol-3-yl)phenyl]-1,3-benzothiazole has a molecular weight of 1063.34 g/mol, XLogP of 20.85, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4,7-bis[4-(2,6-diphenyl-3-pyridinyl)phenyl]-2-[4-(9-phenylcarbazol-3-yl)phenyl]-1,3-benzothiazole is sourced from PubChem (CID 121425864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).