4-(1-benzofuran-3-yl)-2-[11-[4-(1-benzofuran-3-yl)-6-phenylpyrimidin-2-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-6-phenylpyrimidine

C56H34N4O2 — CID 165150906

About 4-(1-benzofuran-3-yl)-2-[11-[4-(1-benzofuran-3-yl)-6-phenylpyrimidin-2-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-6-phenylpyrimidine

4-(1-benzofuran-3-yl)-2-[11-[4-(1-benzofuran-3-yl)-6-phenylpyrimidin-2-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-6-phenylpyrimidine (PubChem CID 165150906) has the molecular formula C56H34N4O2 and a molecular weight of 794.91 g/mol. Its IUPAC name is 4-(1-benzofuran-3-yl)-2-[11-[4-(1-benzofuran-3-yl)-6-phenylpyrimidin-2-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-6-phenylpyrimidine.

Molecular Properties

• Compound Name: 4-(1-benzofuran-3-yl)-2-[11-[4-(1-benzofuran-3-yl)-6-phenylpyrimidin-2-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-6-phenylpyrimidine
• PubChem CID: 165150906
• Molecular Formula: C56H34N4O2
• Molecular Weight: 794.91 g/mol
• Exact Mass: 794.27
• IUPAC Name: 4-(1-benzofuran-3-yl)-2-[11-[4-(1-benzofuran-3-yl)-6-phenylpyrimidin-2-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-6-phenylpyrimidine
• SMILES: c1ccc(-c2cc(-c3coc4ccccc34)nc(-c3ccc4c(c3)C3c5ccccc5C4c4cc(-c5nc(-c6ccccc6)cc(-c6coc7ccccc67)n5)ccc43)n2)cc1
• InChI: InChI=1S/C56H34N4O2/c1-3-13-33(14-4-1)47-29-49(45-31-61-51-21-11-9-17-37(45)51)59-55(57-47)35-23-25-41-43(27-35)53-39-19-7-8-20-40(39)54(41)44-28-36(24-26-42(44)53)56-58-48(34-15-5-2-6-16-34)30-50(60-56)46-32-62-52-22-12-10-18-38(46)52/h1-32,53-54H
• InChIKey: ZLWBYROALVDFMN-UHFFFAOYSA-N
• XLogP: 13.75
• TPSA: 77.84 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.91
LogP ≤ 5	13.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-(1-benzofuran-3-yl)-2-[11-[4-(1-benzofuran-3-yl)-6-phenylpyrimidin-2-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-6-phenylpyrimidine?

The IUPAC name of 4-(1-benzofuran-3-yl)-2-[11-[4-(1-benzofuran-3-yl)-6-phenylpyrimidin-2-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-6-phenylpyrimidine (CID 165150906) is 4-(1-benzofuran-3-yl)-2-[11-[4-(1-benzofuran-3-yl)-6-phenylpyrimidin-2-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-6-phenylpyrimidine.

What is the SMILES notation for 4-(1-benzofuran-3-yl)-2-[11-[4-(1-benzofuran-3-yl)-6-phenylpyrimidin-2-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-6-phenylpyrimidine?

The canonical SMILES for 4-(1-benzofuran-3-yl)-2-[11-[4-(1-benzofuran-3-yl)-6-phenylpyrimidin-2-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-6-phenylpyrimidine is c1ccc(-c2cc(-c3coc4ccccc34)nc(-c3ccc4c(c3)C3c5ccccc5C4c4cc(-c5nc(-c6ccccc6)cc(-c6coc7ccccc67)n5)ccc43)n2)cc1.

What is the InChIKey of 4-(1-benzofuran-3-yl)-2-[11-[4-(1-benzofuran-3-yl)-6-phenylpyrimidin-2-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-6-phenylpyrimidine?

The InChIKey is ZLWBYROALVDFMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H34N4O2/c1-3-13-33(14-4-1)47-29-49(45-31-61-51-21-11-9-17-37(45)51)59-55(57-47)35-23-25-41-43(27-35)53-39-19-7-8-20-40(39)54(41)44-28-36(24-26-42(44)53)56-58-48(34-15-5-2-6-16-34)30-50(60-56)46-32-62-52-22-12-10-18-38(46)52/h1-32,53-54H.

What are the key properties of 4-(1-benzofuran-3-yl)-2-[11-[4-(1-benzofuran-3-yl)-6-phenylpyrimidin-2-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-6-phenylpyrimidine?

4-(1-benzofuran-3-yl)-2-[11-[4-(1-benzofuran-3-yl)-6-phenylpyrimidin-2-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-6-phenylpyrimidine has a molecular weight of 794.91 g/mol, XLogP of 13.75, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1-benzofuran-3-yl)-2-[11-[4-(1-benzofuran-3-yl)-6-phenylpyrimidin-2-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-6-phenylpyrimidine is sourced from PubChem (CID 165150906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).