13-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-13-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 154028256

About 13-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-13-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-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-13-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 154028256) has the molecular formula C53H35N3 and a molecular weight of 713.88 g/mol. Its IUPAC name is 13-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-13-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-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-13-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: 154028256
• Molecular Formula: C53H35N3
• Molecular Weight: 713.88 g/mol
• Exact Mass: 713.28
• IUPAC Name: 13-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-13-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(-c3cccc(-c4cccc(C5(c6ccccc6)c6ccccc6-n6c7ccccc7c7cccc5c76)c4)c3)nc(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C53H35N3/c1-4-17-36(18-5-1)47-35-48(55-52(54-47)37-19-6-2-7-20-37)40-23-14-21-38(33-40)39-22-15-26-42(34-39)53(41-24-8-3-9-25-41)45-29-11-13-32-50(45)56-49-31-12-10-27-43(49)44-28-16-30-46(53)51(44)56/h1-35H
• InChIKey: VBSQFYJTGWEJEX-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-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-13-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-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-13-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 154028256) is 13-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-13-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-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-13-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-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-13-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(-c3cccc(-c4cccc(C5(c6ccccc6)c6ccccc6-n6c7ccccc7c7cccc5c76)c4)c3)nc(-c3ccccc3)n2)cc1.

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

What are the key properties of 13-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-13-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-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-13-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-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-13-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 154028256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).