13-phenyl-13-[4-[2-phenyl-6-(2-phenylphenyl)pyrimidin-4-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

C53H35N3 — CID 145273129

About 13-phenyl-13-[4-[2-phenyl-6-(2-phenylphenyl)pyrimidin-4-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-[2-phenyl-6-(2-phenylphenyl)pyrimidin-4-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 145273129) has the molecular formula C53H35N3 and a molecular weight of 713.88 g/mol. Its IUPAC name is 13-phenyl-13-[4-[2-phenyl-6-(2-phenylphenyl)pyrimidin-4-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-[2-phenyl-6-(2-phenylphenyl)pyrimidin-4-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: 145273129
• Molecular Formula: C53H35N3
• Molecular Weight: 713.88 g/mol
• Exact Mass: 713.28
• IUPAC Name: 13-phenyl-13-[4-[2-phenyl-6-(2-phenylphenyl)pyrimidin-4-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(-c2nc(-c3ccc(C4(c5ccccc5)c5ccccc5-n5c6ccccc6c6cccc4c65)cc3)cc(-c3ccccc3-c3ccccc3)n2)cc1
• InChI: InChI=1S/C53H35N3/c1-4-17-36(18-5-1)41-23-10-11-24-42(41)48-35-47(54-52(55-48)38-19-6-2-7-20-38)37-31-33-40(34-32-37)53(39-21-8-3-9-22-39)45-27-13-15-30-50(45)56-49-29-14-12-25-43(49)44-26-16-28-46(53)51(44)56/h1-35H
• InChIKey: BISCDNYFHRHETL-UHFFFAOYSA-N
• XLogP: 12.94
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.88
LogP ≤ 5	12.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 13-phenyl-13-[4-[2-phenyl-6-(2-phenylphenyl)pyrimidin-4-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-[2-phenyl-6-(2-phenylphenyl)pyrimidin-4-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 145273129) is 13-phenyl-13-[4-[2-phenyl-6-(2-phenylphenyl)pyrimidin-4-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-[2-phenyl-6-(2-phenylphenyl)pyrimidin-4-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-[2-phenyl-6-(2-phenylphenyl)pyrimidin-4-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(-c2nc(-c3ccc(C4(c5ccccc5)c5ccccc5-n5c6ccccc6c6cccc4c65)cc3)cc(-c3ccccc3-c3ccccc3)n2)cc1.

What is the InChIKey of 13-phenyl-13-[4-[2-phenyl-6-(2-phenylphenyl)pyrimidin-4-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 BISCDNYFHRHETL-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H35N3/c1-4-17-36(18-5-1)41-23-10-11-24-42(41)48-35-47(54-52(55-48)38-19-6-2-7-20-38)37-31-33-40(34-32-37)53(39-21-8-3-9-22-39)45-27-13-15-30-50(45)56-49-29-14-12-25-43(49)44-26-16-28-46(53)51(44)56/h1-35H.

What are the key properties of 13-phenyl-13-[4-[2-phenyl-6-(2-phenylphenyl)pyrimidin-4-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-[2-phenyl-6-(2-phenylphenyl)pyrimidin-4-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 713.88 g/mol, XLogP of 12.94, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 13-phenyl-13-[4-[2-phenyl-6-(2-phenylphenyl)pyrimidin-4-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 145273129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).