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

C46H26N2O2 — CID 171051399

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

2-[3-[3-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)phenyl]phenyl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 171051399) has the molecular formula C46H26N2O2 and a molecular weight of 638.73 g/mol. Its IUPAC name is 2-[3-[3-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)phenyl]phenyl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 2-[3-[3-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)phenyl]phenyl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
• PubChem CID: 171051399
• Molecular Formula: C46H26N2O2
• Molecular Weight: 638.73 g/mol
• Exact Mass: 638.20
• IUPAC Name: 2-[3-[3-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)phenyl]phenyl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
• SMILES: c1ccc(-c2nc(-c3cccc(-c4cccc(-c5cc6oc7cccc8c9ccccc9c(c5)c6c78)c4)c3)nc3c2oc2ccccc23)cc1
• InChI: InChI=1S/C46H26N2O2/c1-2-11-27(12-3-1)43-45-44(36-19-6-7-21-38(36)50-45)48-46(47-43)31-16-9-14-29(24-31)28-13-8-15-30(23-28)32-25-37-34-18-5-4-17-33(34)35-20-10-22-39-41(35)42(37)40(26-32)49-39/h1-26H
• InChIKey: JZKQQOGNOYXWOA-UHFFFAOYSA-N
• XLogP: 12.69
• TPSA: 52.06 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.73
LogP ≤ 5	12.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[3-[3-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)phenyl]phenyl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine (CID 171051399) is 2-[3-[3-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)phenyl]phenyl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine.

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

The canonical SMILES for 2-[3-[3-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)phenyl]phenyl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine is c1ccc(-c2nc(-c3cccc(-c4cccc(-c5cc6oc7cccc8c9ccccc9c(c5)c6c78)c4)c3)nc3c2oc2ccccc23)cc1.

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

The InChIKey is JZKQQOGNOYXWOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H26N2O2/c1-2-11-27(12-3-1)43-45-44(36-19-6-7-21-38(36)50-45)48-46(47-43)31-16-9-14-29(24-31)28-13-8-15-30(23-28)32-25-37-34-18-5-4-17-33(34)35-20-10-22-39-41(35)42(37)40(26-32)49-39/h1-26H.

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

2-[3-[3-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)phenyl]phenyl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 638.73 g/mol, XLogP of 12.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)phenyl]phenyl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 171051399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).