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

C₄₆H₂₈N₄S — CID 177271578

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

2-carbazol-9-yl-4-[3-(2-phenylcarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 177271578) has the molecular formula C₄₆H₂₈N₄S and a molecular weight of 668.83 g/mol. Its IUPAC name is 2-carbazol-9-yl-4-[3-(2-phenylcarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 2-carbazol-9-yl-4-[3-(2-phenylcarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
• PubChem CID: 177271578
• Molecular Formula: C₄₆H₂₈N₄S
• Molecular Weight: 668.83 g/mol
• Exact Mass: 668.20
• IUPAC Name: 2-carbazol-9-yl-4-[3-(2-phenylcarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
• SMILES: c1ccc(-c2ccc3c4ccccc4n(-c4cccc(-c5nc(-n6c7ccccc7c7ccccc76)nc6c5sc5ccccc56)c4)c3c2)cc1
• InChI: InChI=1S/C46H28N4S/c1-2-13-29(14-3-1)30-25-26-36-35-19-4-8-21-38(35)49(41(36)28-30)32-16-12-15-31(27-32)43-45-44(37-20-7-11-24-42(37)51-45)48-46(47-43)50-39-22-9-5-17-33(39)34-18-6-10-23-40(34)50/h1-28H
• InChIKey: YDEKZTQNXWPOGR-UHFFFAOYSA-N
• XLogP: 12.37
• TPSA: 35.64 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.83
LogP ≤ 5	12.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-carbazol-9-yl-4-[3-(2-phenylcarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine (CID 177271578) is 2-carbazol-9-yl-4-[3-(2-phenylcarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine.

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

The canonical SMILES for 2-carbazol-9-yl-4-[3-(2-phenylcarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2ccc3c4ccccc4n(-c4cccc(-c5nc(-n6c7ccccc7c7ccccc76)nc6c5sc5ccccc56)c4)c3c2)cc1.

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

The InChIKey is YDEKZTQNXWPOGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N4S/c1-2-13-29(14-3-1)30-25-26-36-35-19-4-8-21-38(35)49(41(36)28-30)32-16-12-15-31(27-32)43-45-44(37-20-7-11-24-42(37)51-45)48-46(47-43)50-39-22-9-5-17-33(39)34-18-6-10-23-40(34)50/h1-28H.

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

2-carbazol-9-yl-4-[3-(2-phenylcarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 668.83 g/mol, XLogP of 12.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-carbazol-9-yl-4-[3-(2-phenylcarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 177271578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 177271578 — identifiers, structure, computed properties (public domain)

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