2-[8-(19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)dibenzofuran-1-yl]-8-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-phenyl-[1]benzofuro[2,3-d]pyrimidine

C61H34N6O2 — CID 172624886

About 2-[8-(19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)dibenzofuran-1-yl]-8-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-phenyl-[1]benzofuro[2,3-d]pyrimidine

2-[8-(19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)dibenzofuran-1-yl]-8-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-phenyl-[1]benzofuro[2,3-d]pyrimidine (PubChem CID 172624886) has the molecular formula C61H34N6O2 and a molecular weight of 882.98 g/mol. Its IUPAC name is 2-[8-(19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)dibenzofuran-1-yl]-8-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-phenyl-[1]benzofuro[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: 2-[8-(19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)dibenzofuran-1-yl]-8-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-phenyl-[1]benzofuro[2,3-d]pyrimidine
• PubChem CID: 172624886
• Molecular Formula: C61H34N6O2
• Molecular Weight: 882.98 g/mol
• Exact Mass: 882.27
• IUPAC Name: 2-[8-(19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)dibenzofuran-1-yl]-8-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-phenyl-[1]benzofuro[2,3-d]pyrimidine
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4c3oc3nc(-c5cccc6oc7ccc(-n8c9cccc%10c%11ccccc%11c%11cccc8c%11c%109)cc7c56)nc(-c5ccccc5)c34)n2)cc1
• InChI: InChI=1S/C61H34N6O2/c1-4-16-35(17-5-1)55-54-43-26-12-28-45(60-64-57(36-18-6-2-7-19-36)63-58(65-60)37-20-8-3-9-21-37)56(43)69-61(54)66-59(62-55)44-27-15-31-50-51(44)46-34-38(32-33-49(46)68-50)67-47-29-13-24-41-39-22-10-11-23-40(39)42-25-14-30-48(67)53(42)52(41)47/h1-34H
• InChIKey: ZFMFOCFIRCTZHT-UHFFFAOYSA-N
• XLogP: 15.64
• TPSA: 95.66 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	882.98
LogP ≤ 5	15.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[8-(19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)dibenzofuran-1-yl]-8-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-phenyl-[1]benzofuro[2,3-d]pyrimidine?

The IUPAC name of 2-[8-(19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)dibenzofuran-1-yl]-8-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-phenyl-[1]benzofuro[2,3-d]pyrimidine (CID 172624886) is 2-[8-(19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)dibenzofuran-1-yl]-8-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-phenyl-[1]benzofuro[2,3-d]pyrimidine.

What is the SMILES notation for 2-[8-(19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)dibenzofuran-1-yl]-8-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-phenyl-[1]benzofuro[2,3-d]pyrimidine?

The canonical SMILES for 2-[8-(19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)dibenzofuran-1-yl]-8-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-phenyl-[1]benzofuro[2,3-d]pyrimidine is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4c3oc3nc(-c5cccc6oc7ccc(-n8c9cccc%10c%11ccccc%11c%11cccc8c%11c%109)cc7c56)nc(-c5ccccc5)c34)n2)cc1.

What is the InChIKey of 2-[8-(19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)dibenzofuran-1-yl]-8-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-phenyl-[1]benzofuro[2,3-d]pyrimidine?

The InChIKey is ZFMFOCFIRCTZHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H34N6O2/c1-4-16-35(17-5-1)55-54-43-26-12-28-45(60-64-57(36-18-6-2-7-19-36)63-58(65-60)37-20-8-3-9-21-37)56(43)69-61(54)66-59(62-55)44-27-15-31-50-51(44)46-34-38(32-33-49(46)68-50)67-47-29-13-24-41-39-22-10-11-23-40(39)42-25-14-30-48(67)53(42)52(41)47/h1-34H.

What are the key properties of 2-[8-(19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)dibenzofuran-1-yl]-8-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-phenyl-[1]benzofuro[2,3-d]pyrimidine?

2-[8-(19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)dibenzofuran-1-yl]-8-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-phenyl-[1]benzofuro[2,3-d]pyrimidine has a molecular weight of 882.98 g/mol, XLogP of 15.64, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-(19-azapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)dibenzofuran-1-yl]-8-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-phenyl-[1]benzofuro[2,3-d]pyrimidine is sourced from PubChem (CID 172624886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).