2-(6-benzo[a]carbazol-11-yldibenzofuran-1-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine

C50H29N3OS — CID 162501389

About 2-(6-benzo[a]carbazol-11-yldibenzofuran-1-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine

2-(6-benzo[a]carbazol-11-yldibenzofuran-1-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 162501389) has the molecular formula C50H29N3OS and a molecular weight of 719.87 g/mol. Its IUPAC name is 2-(6-benzo[a]carbazol-11-yldibenzofuran-1-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 2-(6-benzo[a]carbazol-11-yldibenzofuran-1-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
• PubChem CID: 162501389
• Molecular Formula: C50H29N3OS
• Molecular Weight: 719.87 g/mol
• Exact Mass: 719.20
• IUPAC Name: 2-(6-benzo[a]carbazol-11-yldibenzofuran-1-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
• SMILES: c1ccc(-c2ccc(-c3nc(-c4cccc5oc6c(-n7c8ccccc8c8ccc9ccccc9c87)cccc6c45)nc4c3sc3ccccc34)cc2)cc1
• InChI: InChI=1S/C50H29N3OS/c1-2-12-30(13-3-1)31-24-26-33(27-25-31)45-49-46(37-17-7-9-23-43(37)55-49)52-50(51-45)39-19-11-22-42-44(39)38-18-10-21-41(48(38)54-42)53-40-20-8-6-16-35(40)36-29-28-32-14-4-5-15-34(32)47(36)53/h1-29H
• InChIKey: KEXQNVBVXSRPHJ-UHFFFAOYSA-N
• XLogP: 14.00
• TPSA: 43.85 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.87
LogP ≤ 5	14.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(6-benzo[a]carbazol-11-yldibenzofuran-1-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?

The IUPAC name of 2-(6-benzo[a]carbazol-11-yldibenzofuran-1-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine (CID 162501389) is 2-(6-benzo[a]carbazol-11-yldibenzofuran-1-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine.

What is the SMILES notation for 2-(6-benzo[a]carbazol-11-yldibenzofuran-1-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?

The canonical SMILES for 2-(6-benzo[a]carbazol-11-yldibenzofuran-1-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2ccc(-c3nc(-c4cccc5oc6c(-n7c8ccccc8c8ccc9ccccc9c87)cccc6c45)nc4c3sc3ccccc34)cc2)cc1.

What is the InChIKey of 2-(6-benzo[a]carbazol-11-yldibenzofuran-1-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?

The InChIKey is KEXQNVBVXSRPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H29N3OS/c1-2-12-30(13-3-1)31-24-26-33(27-25-31)45-49-46(37-17-7-9-23-43(37)55-49)52-50(51-45)39-19-11-22-42-44(39)38-18-10-21-41(48(38)54-42)53-40-20-8-6-16-35(40)36-29-28-32-14-4-5-15-34(32)47(36)53/h1-29H.

What are the key properties of 2-(6-benzo[a]carbazol-11-yldibenzofuran-1-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?

2-(6-benzo[a]carbazol-11-yldibenzofuran-1-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 719.87 g/mol, XLogP of 14.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-benzo[a]carbazol-11-yldibenzofuran-1-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 162501389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).