2-(3-benzo[b]carbazol-5-ylnaphthalen-2-yl)-4-dibenzofuran-1-yl-7-phenyl-[1]benzofuro[2,3-d]pyrimidine

C₅₄H₃₁N₃O₂ — CID 174312040

About 2-(3-benzo[b]carbazol-5-ylnaphthalen-2-yl)-4-dibenzofuran-1-yl-7-phenyl-[1]benzofuro[2,3-d]pyrimidine

2-(3-benzo[b]carbazol-5-ylnaphthalen-2-yl)-4-dibenzofuran-1-yl-7-phenyl-[1]benzofuro[2,3-d]pyrimidine (PubChem CID 174312040) has the molecular formula C₅₄H₃₁N₃O₂ and a molecular weight of 753.86 g/mol. Its IUPAC name is 2-(3-benzo[b]carbazol-5-ylnaphthalen-2-yl)-4-dibenzofuran-1-yl-7-phenyl-[1]benzofuro[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: 2-(3-benzo[b]carbazol-5-ylnaphthalen-2-yl)-4-dibenzofuran-1-yl-7-phenyl-[1]benzofuro[2,3-d]pyrimidine
• PubChem CID: 174312040
• Molecular Formula: C₅₄H₃₁N₃O₂
• Molecular Weight: 753.86 g/mol
• Exact Mass: 753.24
• IUPAC Name: 2-(3-benzo[b]carbazol-5-ylnaphthalen-2-yl)-4-dibenzofuran-1-yl-7-phenyl-[1]benzofuro[2,3-d]pyrimidine
• SMILES: c1ccc(-c2ccc3c(c2)oc2nc(-c4cc5ccccc5cc4-n4c5ccccc5c5cc6ccccc6cc54)nc(-c4cccc5oc6ccccc6c45)c23)cc1
• InChI: InChI=1S/C54H31N3O2/c1-2-13-32(14-3-1)37-25-26-40-49(31-37)59-54-51(40)52(41-21-12-24-48-50(41)39-20-9-11-23-47(39)58-48)55-53(56-54)43-28-34-16-5-7-18-36(34)30-46(43)57-44-22-10-8-19-38(44)42-27-33-15-4-6-17-35(33)29-45(42)57/h1-31H
• InChIKey: GWOUUOWLMDYZMA-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 2-(3-benzo[b]carbazol-5-ylnaphthalen-2-yl)-4-dibenzofuran-1-yl-7-phenyl-[1]benzofuro[2,3-d]pyrimidine?

The IUPAC name of 2-(3-benzo[b]carbazol-5-ylnaphthalen-2-yl)-4-dibenzofuran-1-yl-7-phenyl-[1]benzofuro[2,3-d]pyrimidine (CID 174312040) is 2-(3-benzo[b]carbazol-5-ylnaphthalen-2-yl)-4-dibenzofuran-1-yl-7-phenyl-[1]benzofuro[2,3-d]pyrimidine.

What is the SMILES notation for 2-(3-benzo[b]carbazol-5-ylnaphthalen-2-yl)-4-dibenzofuran-1-yl-7-phenyl-[1]benzofuro[2,3-d]pyrimidine?

The canonical SMILES for 2-(3-benzo[b]carbazol-5-ylnaphthalen-2-yl)-4-dibenzofuran-1-yl-7-phenyl-[1]benzofuro[2,3-d]pyrimidine is c1ccc(-c2ccc3c(c2)oc2nc(-c4cc5ccccc5cc4-n4c5ccccc5c5cc6ccccc6cc54)nc(-c4cccc5oc6ccccc6c45)c23)cc1.

What is the InChIKey of 2-(3-benzo[b]carbazol-5-ylnaphthalen-2-yl)-4-dibenzofuran-1-yl-7-phenyl-[1]benzofuro[2,3-d]pyrimidine?

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

What are the key properties of 2-(3-benzo[b]carbazol-5-ylnaphthalen-2-yl)-4-dibenzofuran-1-yl-7-phenyl-[1]benzofuro[2,3-d]pyrimidine?

2-(3-benzo[b]carbazol-5-ylnaphthalen-2-yl)-4-dibenzofuran-1-yl-7-phenyl-[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 2-(3-benzo[b]carbazol-5-ylnaphthalen-2-yl)-4-dibenzofuran-1-yl-7-phenyl-[1]benzofuro[2,3-d]pyrimidine is sourced from PubChem (CID 174312040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 174312040 — identifiers, structure, computed properties (public domain)

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