5-[6-(13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)-2-phenylpyrimidin-4-yl]-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene

C72H46N4 — CID 88855571

About 5-[6-(13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)-2-phenylpyrimidin-4-yl]-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene

5-[6-(13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)-2-phenylpyrimidin-4-yl]-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene (PubChem CID 88855571) has the molecular formula C72H46N4 and a molecular weight of 967.19 g/mol. Its IUPAC name is 5-[6-(13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)-2-phenylpyrimidin-4-yl]-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene.

Molecular Properties

• Compound Name: 5-[6-(13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)-2-phenylpyrimidin-4-yl]-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
• PubChem CID: 88855571
• Molecular Formula: C72H46N4
• Molecular Weight: 967.19 g/mol
• Exact Mass: 966.37
• IUPAC Name: 5-[6-(13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)-2-phenylpyrimidin-4-yl]-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
• SMILES: c1ccc(-c2nc(-c3ccc4c(c3)c3cccc5c3n4-c3ccccc3C5(c3ccccc3)c3ccccc3)cc(-c3ccc4c(c3)c3cccc5c3n4-c3ccccc3C5(c3ccccc3)c3ccccc3)n2)cc1
• InChI: InChI=1S/C72H46N4/c1-6-22-47(23-7-1)70-73-62(48-40-42-64-56(44-48)54-32-20-36-60-68(54)75(64)66-38-18-16-34-58(66)71(60,50-24-8-2-9-25-50)51-26-10-3-11-27-51)46-63(74-70)49-41-43-65-57(45-49)55-33-21-37-61-69(55)76(65)67-39-19-17-35-59(67)72(61,52-28-12-4-13-29-52)53-30-14-5-15-31-53/h1-46H
• InChIKey: VFFOALKJONJTLH-UHFFFAOYSA-N
• XLogP: 17.06
• TPSA: 35.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	967.19
LogP ≤ 5	17.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-[6-(13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)-2-phenylpyrimidin-4-yl]-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene?

The IUPAC name of 5-[6-(13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)-2-phenylpyrimidin-4-yl]-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene (CID 88855571) is 5-[6-(13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)-2-phenylpyrimidin-4-yl]-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene.

What is the SMILES notation for 5-[6-(13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)-2-phenylpyrimidin-4-yl]-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene?

The canonical SMILES for 5-[6-(13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)-2-phenylpyrimidin-4-yl]-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene is c1ccc(-c2nc(-c3ccc4c(c3)c3cccc5c3n4-c3ccccc3C5(c3ccccc3)c3ccccc3)cc(-c3ccc4c(c3)c3cccc5c3n4-c3ccccc3C5(c3ccccc3)c3ccccc3)n2)cc1.

What is the InChIKey of 5-[6-(13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)-2-phenylpyrimidin-4-yl]-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene?

The InChIKey is VFFOALKJONJTLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H46N4/c1-6-22-47(23-7-1)70-73-62(48-40-42-64-56(44-48)54-32-20-36-60-68(54)75(64)66-38-18-16-34-58(66)71(60,50-24-8-2-9-25-50)51-26-10-3-11-27-51)46-63(74-70)49-41-43-65-57(45-49)55-33-21-37-61-69(55)76(65)67-39-19-17-35-59(67)72(61,52-28-12-4-13-29-52)53-30-14-5-15-31-53/h1-46H.

What are the key properties of 5-[6-(13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)-2-phenylpyrimidin-4-yl]-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene?

5-[6-(13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)-2-phenylpyrimidin-4-yl]-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene has a molecular weight of 967.19 g/mol, XLogP of 17.06, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-(13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)-2-phenylpyrimidin-4-yl]-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene is sourced from PubChem (CID 88855571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).