4-[3-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene

C52H33N3 — CID 176758762

About 4-[3-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene

4-[3-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene (PubChem CID 176758762) has the molecular formula C52H33N3 and a molecular weight of 699.86 g/mol. Its IUPAC name is 4-[3-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene.

Molecular Properties

• Compound Name: 4-[3-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
• PubChem CID: 176758762
• Molecular Formula: C52H33N3
• Molecular Weight: 699.86 g/mol
• Exact Mass: 699.27
• IUPAC Name: 4-[3-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
• SMILES: c1ccc(-c2cc(-c3cccc(-c4cccc(-c5cccc(-c6ccc7c8cccc9c%10ccccc%10n(c7c6)c98)c5)c4)c3)nc(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C52H33N3/c1-3-13-34(14-4-1)47-33-48(54-52(53-47)35-15-5-2-6-16-35)42-22-11-21-40(31-42)38-19-9-17-36(29-38)37-18-10-20-39(30-37)41-27-28-44-46-25-12-24-45-43-23-7-8-26-49(43)55(51(45)46)50(44)32-41/h1-33H
• InChIKey: BHQXZKWKGNVERE-UHFFFAOYSA-N
• XLogP: 13.63
• TPSA: 30.19 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.86
LogP ≤ 5	13.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene?

The IUPAC name of 4-[3-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene (CID 176758762) is 4-[3-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene.

What is the SMILES notation for 4-[3-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene?

The canonical SMILES for 4-[3-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene is c1ccc(-c2cc(-c3cccc(-c4cccc(-c5cccc(-c6ccc7c8cccc9c%10ccccc%10n(c7c6)c98)c5)c4)c3)nc(-c3ccccc3)n2)cc1.

What is the InChIKey of 4-[3-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene?

The InChIKey is BHQXZKWKGNVERE-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H33N3/c1-3-13-34(14-4-1)47-33-48(54-52(53-47)35-15-5-2-6-16-35)42-22-11-21-40(31-42)38-19-9-17-36(29-38)37-18-10-20-39(30-37)41-27-28-44-46-25-12-24-45-43-23-7-8-26-49(43)55(51(45)46)50(44)32-41/h1-33H.

What are the key properties of 4-[3-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene?

4-[3-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene has a molecular weight of 699.86 g/mol, XLogP of 13.63, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene is sourced from PubChem (CID 176758762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).