6-(8-benzo[b]carbazol-5-ylnaphtho[2,1-b][1]benzofuran-11-yl)-2,4-diphenyl-[1]benzofuro[2,3-d]pyrimidine

C₅₄H₃₁N₃O₂ — CID 174312077

About 6-(8-benzo[b]carbazol-5-ylnaphtho[2,1-b][1]benzofuran-11-yl)-2,4-diphenyl-[1]benzofuro[2,3-d]pyrimidine

6-(8-benzo[b]carbazol-5-ylnaphtho[2,1-b][1]benzofuran-11-yl)-2,4-diphenyl-[1]benzofuro[2,3-d]pyrimidine (PubChem CID 174312077) has the molecular formula C₅₄H₃₁N₃O₂ and a molecular weight of 753.86 g/mol. Its IUPAC name is 6-(8-benzo[b]carbazol-5-ylnaphtho[2,1-b][1]benzofuran-11-yl)-2,4-diphenyl-[1]benzofuro[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: 6-(8-benzo[b]carbazol-5-ylnaphtho[2,1-b][1]benzofuran-11-yl)-2,4-diphenyl-[1]benzofuro[2,3-d]pyrimidine
• PubChem CID: 174312077
• Molecular Formula: C₅₄H₃₁N₃O₂
• Molecular Weight: 753.86 g/mol
• Exact Mass: 753.24
• IUPAC Name: 6-(8-benzo[b]carbazol-5-ylnaphtho[2,1-b][1]benzofuran-11-yl)-2,4-diphenyl-[1]benzofuro[2,3-d]pyrimidine
• SMILES: c1ccc(-c2nc(-c3ccccc3)c3c(n2)oc2ccc(-c4ccc(-n5c6ccccc6c6cc7ccccc7cc65)c5oc6ccc7ccccc7c6c45)cc23)cc1
• InChI: InChI=1S/C54H31N3O2/c1-3-14-33(15-4-1)51-50-42-30-37(24-27-46(42)59-54(50)56-53(55-51)34-16-5-2-6-17-34)39-25-26-44(52-49(39)48-38-20-10-9-13-32(38)23-28-47(48)58-52)57-43-22-12-11-21-40(43)41-29-35-18-7-8-19-36(35)31-45(41)57/h1-31H
• InChIKey: LGLUGBJYJHJJKM-UHFFFAOYSA-N
• XLogP: 14.68
• TPSA: 56.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.86
LogP ≤ 5	14.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-(8-benzo[b]carbazol-5-ylnaphtho[2,1-b][1]benzofuran-11-yl)-2,4-diphenyl-[1]benzofuro[2,3-d]pyrimidine?

The IUPAC name of 6-(8-benzo[b]carbazol-5-ylnaphtho[2,1-b][1]benzofuran-11-yl)-2,4-diphenyl-[1]benzofuro[2,3-d]pyrimidine (CID 174312077) is 6-(8-benzo[b]carbazol-5-ylnaphtho[2,1-b][1]benzofuran-11-yl)-2,4-diphenyl-[1]benzofuro[2,3-d]pyrimidine.

What is the SMILES notation for 6-(8-benzo[b]carbazol-5-ylnaphtho[2,1-b][1]benzofuran-11-yl)-2,4-diphenyl-[1]benzofuro[2,3-d]pyrimidine?

The canonical SMILES for 6-(8-benzo[b]carbazol-5-ylnaphtho[2,1-b][1]benzofuran-11-yl)-2,4-diphenyl-[1]benzofuro[2,3-d]pyrimidine is c1ccc(-c2nc(-c3ccccc3)c3c(n2)oc2ccc(-c4ccc(-n5c6ccccc6c6cc7ccccc7cc65)c5oc6ccc7ccccc7c6c45)cc23)cc1.

What is the InChIKey of 6-(8-benzo[b]carbazol-5-ylnaphtho[2,1-b][1]benzofuran-11-yl)-2,4-diphenyl-[1]benzofuro[2,3-d]pyrimidine?

The InChIKey is LGLUGBJYJHJJKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H31N3O2/c1-3-14-33(15-4-1)51-50-42-30-37(24-27-46(42)59-54(50)56-53(55-51)34-16-5-2-6-17-34)39-25-26-44(52-49(39)48-38-20-10-9-13-32(38)23-28-47(48)58-52)57-43-22-12-11-21-40(43)41-29-35-18-7-8-19-36(35)31-45(41)57/h1-31H.

What are the key properties of 6-(8-benzo[b]carbazol-5-ylnaphtho[2,1-b][1]benzofuran-11-yl)-2,4-diphenyl-[1]benzofuro[2,3-d]pyrimidine?

6-(8-benzo[b]carbazol-5-ylnaphtho[2,1-b][1]benzofuran-11-yl)-2,4-diphenyl-[1]benzofuro[2,3-d]pyrimidine has a molecular weight of 753.86 g/mol, XLogP of 14.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(8-benzo[b]carbazol-5-ylnaphtho[2,1-b][1]benzofuran-11-yl)-2,4-diphenyl-[1]benzofuro[2,3-d]pyrimidine is sourced from PubChem (CID 174312077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 174312077 — identifiers, structure, computed properties (public domain)

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