9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-15-phenyl-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,14,16-octaene

C42H27N5 — CID 154621767

About 9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-15-phenyl-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,14,16-octaene

9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-15-phenyl-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,14,16-octaene (PubChem CID 154621767) has the molecular formula C42H27N5 and a molecular weight of 601.71 g/mol. Its IUPAC name is 9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-15-phenyl-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,14,16-octaene.

Molecular Properties

• Compound Name: 9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-15-phenyl-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,14,16-octaene
• PubChem CID: 154621767
• Molecular Formula: C42H27N5
• Molecular Weight: 601.71 g/mol
• Exact Mass: 601.23
• IUPAC Name: 9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-15-phenyl-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,14,16-octaene
• SMILES: c1ccc(-c2cc(-c3ccc(-c4nc5ccccc5c5c4ccn4cc(-c6ccccc6)nc54)cc3)nc(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C42H27N5/c1-4-12-28(13-5-1)36-26-37(45-41(44-36)32-16-8-3-9-17-32)30-20-22-31(23-21-30)40-34-24-25-47-27-38(29-14-6-2-7-15-29)46-42(47)39(34)33-18-10-11-19-35(33)43-40/h1-27H
• InChIKey: ZOGWMCXMVBDUSO-UHFFFAOYSA-N
• XLogP: 10.16
• TPSA: 55.97 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.71
LogP ≤ 5	10.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-15-phenyl-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,14,16-octaene?

The IUPAC name of 9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-15-phenyl-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,14,16-octaene (CID 154621767) is 9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-15-phenyl-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,14,16-octaene.

What is the SMILES notation for 9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-15-phenyl-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,14,16-octaene?

The canonical SMILES for 9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-15-phenyl-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,14,16-octaene is c1ccc(-c2cc(-c3ccc(-c4nc5ccccc5c5c4ccn4cc(-c6ccccc6)nc54)cc3)nc(-c3ccccc3)n2)cc1.

What is the InChIKey of 9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-15-phenyl-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,14,16-octaene?

The InChIKey is ZOGWMCXMVBDUSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H27N5/c1-4-12-28(13-5-1)36-26-37(45-41(44-36)32-16-8-3-9-17-32)30-20-22-31(23-21-30)40-34-24-25-47-27-38(29-14-6-2-7-15-29)46-42(47)39(34)33-18-10-11-19-35(33)43-40/h1-27H.

What are the key properties of 9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-15-phenyl-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,14,16-octaene?

9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-15-phenyl-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,14,16-octaene has a molecular weight of 601.71 g/mol, XLogP of 10.16, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-15-phenyl-8,13,16-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,14,16-octaene is sourced from PubChem (CID 154621767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).