4-(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)-2-phenyl-6-(3-phenylphenyl)pyrimidine

C40H24N2O — CID 171051404

About 4-(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)-2-phenyl-6-(3-phenylphenyl)pyrimidine

4-(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)-2-phenyl-6-(3-phenylphenyl)pyrimidine (PubChem CID 171051404) has the molecular formula C40H24N2O and a molecular weight of 548.65 g/mol. Its IUPAC name is 4-(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)-2-phenyl-6-(3-phenylphenyl)pyrimidine.

Molecular Properties

• Compound Name: 4-(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)-2-phenyl-6-(3-phenylphenyl)pyrimidine
• PubChem CID: 171051404
• Molecular Formula: C40H24N2O
• Molecular Weight: 548.65 g/mol
• Exact Mass: 548.19
• IUPAC Name: 4-(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)-2-phenyl-6-(3-phenylphenyl)pyrimidine
• SMILES: c1ccc(-c2cccc(-c3cc(-c4cc5oc6cccc7c8ccccc8c(c4)c5c67)nc(-c4ccccc4)n3)c2)cc1
• InChI: InChI=1S/C40H24N2O/c1-3-11-25(12-4-1)27-15-9-16-28(21-27)34-24-35(42-40(41-34)26-13-5-2-6-14-26)29-22-33-31-18-8-7-17-30(31)32-19-10-20-36-38(32)39(33)37(23-29)43-36/h1-24H
• InChIKey: SWRFLYVMDWWZBE-UHFFFAOYSA-N
• XLogP: 10.79
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.65
LogP ≤ 5	10.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(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)-2-phenyl-6-(3-phenylphenyl)pyrimidine?

The IUPAC name of 4-(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)-2-phenyl-6-(3-phenylphenyl)pyrimidine (CID 171051404) is 4-(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)-2-phenyl-6-(3-phenylphenyl)pyrimidine.

What is the SMILES notation for 4-(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)-2-phenyl-6-(3-phenylphenyl)pyrimidine?

The canonical SMILES for 4-(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)-2-phenyl-6-(3-phenylphenyl)pyrimidine is c1ccc(-c2cccc(-c3cc(-c4cc5oc6cccc7c8ccccc8c(c4)c5c67)nc(-c4ccccc4)n3)c2)cc1.

What is the InChIKey of 4-(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)-2-phenyl-6-(3-phenylphenyl)pyrimidine?

The InChIKey is SWRFLYVMDWWZBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24N2O/c1-3-11-25(12-4-1)27-15-9-16-28(21-27)34-24-35(42-40(41-34)26-13-5-2-6-14-26)29-22-33-31-18-8-7-17-30(31)32-19-10-20-36-38(32)39(33)37(23-29)43-36/h1-24H.

What are the key properties of 4-(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)-2-phenyl-6-(3-phenylphenyl)pyrimidine?

4-(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)-2-phenyl-6-(3-phenylphenyl)pyrimidine has a molecular weight of 548.65 g/mol, XLogP of 10.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(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)-2-phenyl-6-(3-phenylphenyl)pyrimidine is sourced from PubChem (CID 171051404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).