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

C49H33N3 — CID 155382231

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

8-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-22-phenyl-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene (PubChem CID 155382231) has the molecular formula C49H33N3 and a molecular weight of 663.82 g/mol. Its IUPAC name is 8-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-22-phenyl-22-azapentacyclo[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: 8-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-22-phenyl-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene
• PubChem CID: 155382231
• Molecular Formula: C49H33N3
• Molecular Weight: 663.82 g/mol
• Exact Mass: 663.27
• IUPAC Name: 8-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-22-phenyl-22-azapentacyclo[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(C4c5ccccc5-c5c(n(-c6ccccc6)c6ccccc56)-c5ccccc54)c3)nc(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C49H33N3/c1-4-17-33(18-5-1)43-32-44(51-49(50-43)34-19-6-2-7-20-34)35-21-16-22-36(31-35)46-38-25-10-11-26-39(38)47-42-29-14-15-30-45(42)52(37-23-8-3-9-24-37)48(47)41-28-13-12-27-40(41)46/h1-32,46H
• InChIKey: FTZDVQIVJDACRJ-UHFFFAOYSA-N
• XLogP: 12.25
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.82
LogP ≤ 5	12.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 8-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-22-phenyl-22-azapentacyclo[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 8-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-22-phenyl-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene (CID 155382231) is 8-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-22-phenyl-22-azapentacyclo[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 8-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-22-phenyl-22-azapentacyclo[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 8-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-22-phenyl-22-azapentacyclo[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(C4c5ccccc5-c5c(n(-c6ccccc6)c6ccccc56)-c5ccccc54)c3)nc(-c3ccccc3)n2)cc1.

What is the InChIKey of 8-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-22-phenyl-22-azapentacyclo[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 FTZDVQIVJDACRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H33N3/c1-4-17-33(18-5-1)43-32-44(51-49(50-43)34-19-6-2-7-20-34)35-21-16-22-36(31-35)46-38-25-10-11-26-39(38)47-42-29-14-15-30-45(42)52(37-23-8-3-9-24-37)48(47)41-28-13-12-27-40(41)46/h1-32,46H.

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

8-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-22-phenyl-22-azapentacyclo[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 663.82 g/mol, XLogP of 12.25, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-22-phenyl-22-azapentacyclo[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 155382231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).