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

C57H35N5 — CID 164927943

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

10-[4-[3-(1,5-diphenylpyrazolo[5,1-a]isoquinolin-2-yl)phenyl]-6-phenylpyrimidin-2-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene (PubChem CID 164927943) has the molecular formula C57H35N5 and a molecular weight of 789.94 g/mol. Its IUPAC name is 10-[4-[3-(1,5-diphenylpyrazolo[5,1-a]isoquinolin-2-yl)phenyl]-6-phenylpyrimidin-2-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene.

Molecular Properties

• Compound Name: 10-[4-[3-(1,5-diphenylpyrazolo[5,1-a]isoquinolin-2-yl)phenyl]-6-phenylpyrimidin-2-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene
• PubChem CID: 164927943
• Molecular Formula: C57H35N5
• Molecular Weight: 789.94 g/mol
• Exact Mass: 789.29
• IUPAC Name: 10-[4-[3-(1,5-diphenylpyrazolo[5,1-a]isoquinolin-2-yl)phenyl]-6-phenylpyrimidin-2-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene
• SMILES: c1ccc(-c2cc(-c3cccc(-c4nn5c(-c6ccccc6)cc6ccccc6c5c4-c4ccccc4)c3)nc(-c3cc4c5ccccc5n5c6ccccc6c(c3)c45)n2)cc1
• InChI: InChI=1S/C57H35N5/c1-4-17-36(18-5-1)48-35-49(59-57(58-48)42-32-46-44-27-12-14-29-50(44)61-51-30-15-13-28-45(51)47(33-42)55(46)61)40-24-16-25-41(31-40)54-53(38-21-8-3-9-22-38)56-43-26-11-10-23-39(43)34-52(62(56)60-54)37-19-6-2-7-20-37/h1-35H
• InChIKey: BDBYFKVDBIFFEU-UHFFFAOYSA-N
• XLogP: 14.43
• TPSA: 47.49 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.94
LogP ≤ 5	14.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 10-[4-[3-(1,5-diphenylpyrazolo[5,1-a]isoquinolin-2-yl)phenyl]-6-phenylpyrimidin-2-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene (CID 164927943) is 10-[4-[3-(1,5-diphenylpyrazolo[5,1-a]isoquinolin-2-yl)phenyl]-6-phenylpyrimidin-2-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene.

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

The canonical SMILES for 10-[4-[3-(1,5-diphenylpyrazolo[5,1-a]isoquinolin-2-yl)phenyl]-6-phenylpyrimidin-2-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene is c1ccc(-c2cc(-c3cccc(-c4nn5c(-c6ccccc6)cc6ccccc6c5c4-c4ccccc4)c3)nc(-c3cc4c5ccccc5n5c6ccccc6c(c3)c45)n2)cc1.

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

The InChIKey is BDBYFKVDBIFFEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H35N5/c1-4-17-36(18-5-1)48-35-49(59-57(58-48)42-32-46-44-27-12-14-29-50(44)61-51-30-15-13-28-45(51)47(33-42)55(46)61)40-24-16-25-41(31-40)54-53(38-21-8-3-9-22-38)56-43-26-11-10-23-39(43)34-52(62(56)60-54)37-19-6-2-7-20-37/h1-35H.

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

10-[4-[3-(1,5-diphenylpyrazolo[5,1-a]isoquinolin-2-yl)phenyl]-6-phenylpyrimidin-2-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene has a molecular weight of 789.94 g/mol, XLogP of 14.43, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[4-[3-(1,5-diphenylpyrazolo[5,1-a]isoquinolin-2-yl)phenyl]-6-phenylpyrimidin-2-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene is sourced from PubChem (CID 164927943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).