22-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-8-isoquinolin-4-yl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene

C51H33N5 — CID 129254760

About 22-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-8-isoquinolin-4-yl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene

22-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-8-isoquinolin-4-yl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene (PubChem CID 129254760) has the molecular formula C51H33N5 and a molecular weight of 715.86 g/mol. Its IUPAC name is 22-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-8-isoquinolin-4-yl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene.

Molecular Properties

• Compound Name: 22-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-8-isoquinolin-4-yl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene
• PubChem CID: 129254760
• Molecular Formula: C51H33N5
• Molecular Weight: 715.86 g/mol
• Exact Mass: 715.27
• IUPAC Name: 22-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-8-isoquinolin-4-yl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene
• SMILES: c1ccc(-c2cc(-c3cccc(-n4c5c(c6ccccc64)-c4ccccc4N(c4cncc6ccccc46)c4ccccc4-5)c3)nc(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C51H33N5/c1-3-16-34(17-4-1)43-31-44(54-51(53-43)35-18-5-2-6-19-35)36-21-15-22-38(30-36)55-45-27-12-9-24-40(45)49-41-25-10-13-28-46(41)56(47-29-14-11-26-42(47)50(49)55)48-33-52-32-37-20-7-8-23-39(37)48/h1-33H
• InChIKey: XORAIDRWVSDIEB-UHFFFAOYSA-N
• XLogP: 13.09
• TPSA: 46.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.86
LogP ≤ 5	13.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 22-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-8-isoquinolin-4-yl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene?

The IUPAC name of 22-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-8-isoquinolin-4-yl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene (CID 129254760) is 22-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-8-isoquinolin-4-yl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene.

What is the SMILES notation for 22-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-8-isoquinolin-4-yl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene?

The canonical SMILES for 22-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-8-isoquinolin-4-yl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene is c1ccc(-c2cc(-c3cccc(-n4c5c(c6ccccc64)-c4ccccc4N(c4cncc6ccccc46)c4ccccc4-5)c3)nc(-c3ccccc3)n2)cc1.

What is the InChIKey of 22-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-8-isoquinolin-4-yl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene?

The InChIKey is XORAIDRWVSDIEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H33N5/c1-3-16-34(17-4-1)43-31-44(54-51(53-43)35-18-5-2-6-19-35)36-21-15-22-38(30-36)55-45-27-12-9-24-40(45)49-41-25-10-13-28-46(41)56(47-29-14-11-26-42(47)50(49)55)48-33-52-32-37-20-7-8-23-39(37)48/h1-33H.

What are the key properties of 22-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-8-isoquinolin-4-yl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene?

22-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-8-isoquinolin-4-yl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene has a molecular weight of 715.86 g/mol, XLogP of 13.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 22-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-8-isoquinolin-4-yl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene is sourced from PubChem (CID 129254760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).