15-(2,6-diphenylpyrimidin-4-yl)-7,7-dimethyl-5-oxa-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaene

C35H25N3O — CID 71023289

About 15-(2,6-diphenylpyrimidin-4-yl)-7,7-dimethyl-5-oxa-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaene

15-(2,6-diphenylpyrimidin-4-yl)-7,7-dimethyl-5-oxa-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaene (PubChem CID 71023289) has the molecular formula C35H25N3O and a molecular weight of 503.61 g/mol. Its IUPAC name is 15-(2,6-diphenylpyrimidin-4-yl)-7,7-dimethyl-5-oxa-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaene.

Molecular Properties

• Compound Name: 15-(2,6-diphenylpyrimidin-4-yl)-7,7-dimethyl-5-oxa-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaene
• PubChem CID: 71023289
• Molecular Formula: C35H25N3O
• Molecular Weight: 503.61 g/mol
• Exact Mass: 503.20
• IUPAC Name: 15-(2,6-diphenylpyrimidin-4-yl)-7,7-dimethyl-5-oxa-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaene
• SMILES: CC1(C)c2occc2-n2c3ccc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)cc3c3cccc1c32
• InChI: InChI=1S/C35H25N3O/c1-35(2)27-15-9-14-25-26-20-24(16-17-30(26)38(32(25)27)31-18-19-39-33(31)35)29-21-28(22-10-5-3-6-11-22)36-34(37-29)23-12-7-4-8-13-23/h3-21H,1-2H3
• InChIKey: LIAQNXVNOCXPFE-UHFFFAOYSA-N
• XLogP: 8.81
• TPSA: 43.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.61
LogP ≤ 5	8.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 15-(2,6-diphenylpyrimidin-4-yl)-7,7-dimethyl-5-oxa-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaene?

The IUPAC name of 15-(2,6-diphenylpyrimidin-4-yl)-7,7-dimethyl-5-oxa-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaene (CID 71023289) is 15-(2,6-diphenylpyrimidin-4-yl)-7,7-dimethyl-5-oxa-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaene.

What is the SMILES notation for 15-(2,6-diphenylpyrimidin-4-yl)-7,7-dimethyl-5-oxa-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaene?

The canonical SMILES for 15-(2,6-diphenylpyrimidin-4-yl)-7,7-dimethyl-5-oxa-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaene is CC1(C)c2occc2-n2c3ccc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)cc3c3cccc1c32.

What is the InChIKey of 15-(2,6-diphenylpyrimidin-4-yl)-7,7-dimethyl-5-oxa-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaene?

The InChIKey is LIAQNXVNOCXPFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H25N3O/c1-35(2)27-15-9-14-25-26-20-24(16-17-30(26)38(32(25)27)31-18-19-39-33(31)35)29-21-28(22-10-5-3-6-11-22)36-34(37-29)23-12-7-4-8-13-23/h3-21H,1-2H3.

What are the key properties of 15-(2,6-diphenylpyrimidin-4-yl)-7,7-dimethyl-5-oxa-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaene?

15-(2,6-diphenylpyrimidin-4-yl)-7,7-dimethyl-5-oxa-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaene has a molecular weight of 503.61 g/mol, XLogP of 8.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 15-(2,6-diphenylpyrimidin-4-yl)-7,7-dimethyl-5-oxa-1-azapentacyclo[10.6.1.02,6.08,19.013,18]nonadeca-2(6),3,8,10,12(19),13(18),14,16-octaene is sourced from PubChem (CID 71023289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).