13-phenyl-13-[4-[4-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidin-2-yl]phenyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene

C52H34N4 — CID 154028258

About 13-phenyl-13-[4-[4-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidin-2-yl]phenyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene

13-phenyl-13-[4-[4-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidin-2-yl]phenyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene (PubChem CID 154028258) has the molecular formula C52H34N4 and a molecular weight of 714.87 g/mol. Its IUPAC name is 13-phenyl-13-[4-[4-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidin-2-yl]phenyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene.

Molecular Properties

• Compound Name: 13-phenyl-13-[4-[4-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidin-2-yl]phenyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene
• PubChem CID: 154028258
• Molecular Formula: C52H34N4
• Molecular Weight: 714.87 g/mol
• Exact Mass: 714.28
• IUPAC Name: 13-phenyl-13-[4-[4-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidin-2-yl]phenyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene
• SMILES: c1ccc(-c2cc(-c3ccc(-c4ccccn4)cc3)nc(-c3ccc(C4(c5ccccc5)c5ccccc5-n5c6ccccc6c6cccc4c65)cc3)n2)cc1
• InChI: InChI=1S/C52H34N4/c1-3-14-35(15-4-1)46-34-47(37-27-25-36(26-28-37)45-22-11-12-33-53-45)55-51(54-46)38-29-31-40(32-30-38)52(39-16-5-2-6-17-39)43-20-8-10-24-49(43)56-48-23-9-7-18-41(48)42-19-13-21-44(52)50(42)56/h1-34H
• InChIKey: KHWCPPDDWIOWNN-UHFFFAOYSA-N
• XLogP: 12.33
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.87
LogP ≤ 5	12.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 13-phenyl-13-[4-[4-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidin-2-yl]phenyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene?

The IUPAC name of 13-phenyl-13-[4-[4-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidin-2-yl]phenyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene (CID 154028258) is 13-phenyl-13-[4-[4-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidin-2-yl]phenyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene.

What is the SMILES notation for 13-phenyl-13-[4-[4-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidin-2-yl]phenyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene?

The canonical SMILES for 13-phenyl-13-[4-[4-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidin-2-yl]phenyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene is c1ccc(-c2cc(-c3ccc(-c4ccccn4)cc3)nc(-c3ccc(C4(c5ccccc5)c5ccccc5-n5c6ccccc6c6cccc4c65)cc3)n2)cc1.

What is the InChIKey of 13-phenyl-13-[4-[4-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidin-2-yl]phenyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene?

The InChIKey is KHWCPPDDWIOWNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H34N4/c1-3-14-35(15-4-1)46-34-47(37-27-25-36(26-28-37)45-22-11-12-33-53-45)55-51(54-46)38-29-31-40(32-30-38)52(39-16-5-2-6-17-39)43-20-8-10-24-49(43)56-48-23-9-7-18-41(48)42-19-13-21-44(52)50(42)56/h1-34H.

What are the key properties of 13-phenyl-13-[4-[4-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidin-2-yl]phenyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene?

13-phenyl-13-[4-[4-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidin-2-yl]phenyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene has a molecular weight of 714.87 g/mol, XLogP of 12.33, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 13-phenyl-13-[4-[4-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidin-2-yl]phenyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene is sourced from PubChem (CID 154028258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).