22-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaene;22-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene;22-[4-(3,5-dipyridin-3-ylphenyl)phenyl]-6,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaene

C125H77N13 — CID 159757450

About 22-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaene;22-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene;22-[4-(3,5-dipyridin-3-ylphenyl)phenyl]-6,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaene

22-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaene;22-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene;22-[4-(3,5-dipyridin-3-ylphenyl)phenyl]-6,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaene (PubChem CID 159757450) has the molecular formula C125H77N13 and a molecular weight of 1761.08 g/mol. Its IUPAC name is 22-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaene;22-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene;22-[4-(3,5-dipyridin-3-ylphenyl)phenyl]-6,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaene.

Molecular Properties

• Compound Name: 22-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaene;22-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene;22-[4-(3,5-dipyridin-3-ylphenyl)phenyl]-6,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaene
• PubChem CID: 159757450
• Molecular Formula: C125H77N13
• Molecular Weight: 1761.08 g/mol
• Exact Mass: 1759.64
• IUPAC Name: 22-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaene;22-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene;22-[4-(3,5-dipyridin-3-ylphenyl)phenyl]-6,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaene
• SMILES: c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-c4nc5ccccc5c5c6ccccc6c6ncccc6c45)cc3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4nc5ccccc5c5c6cccnc6c6ccccc6c45)cc3)n2)cc1.c1cncc(-c2cc(-c3ccc(-c4nc5ccccc5c5c6ccccc6c6ncccc6c45)cc3)cc(-c3cccnc3)c2)c1
• InChI: InChI=1S/2C42H26N4.C41H25N5/c1-3-12-27(13-4-1)36-26-37(28-14-5-2-6-15-28)46-42(45-36)30-23-21-29(22-24-30)40-39-34-19-11-25-43-41(34)32-17-8-7-16-31(32)38(39)33-18-9-10-20-35(33)44-40;1-2-11-35-34(10-1)39-36-12-3-4-14-38(36)46-41(40(39)37-13-7-21-45-42(35)37)28-17-15-27(16-18-28)31-22-32(29-8-5-19-43-25-29)24-33(23-31)30-9-6-20-44-26-30;1-3-12-27(13-4-1)39-44-40(28-14-5-2-6-15-28)46-41(45-39)29-23-21-26(22-24-29)37-36-30-16-7-8-17-31(30)38-33(19-11-25-42-38)35(36)32-18-9-10-20-34(32)43-37/h2*1-26H;1-25H
• InChIKey: NELIHZBTOOEVTH-UHFFFAOYSA-N
• XLogP: 31.04
• TPSA: 167.57 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1761.08
LogP ≤ 5	31.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 22-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaene;22-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene;22-[4-(3,5-dipyridin-3-ylphenyl)phenyl]-6,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaene?

The IUPAC name of 22-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaene;22-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene;22-[4-(3,5-dipyridin-3-ylphenyl)phenyl]-6,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaene (CID 159757450) is 22-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaene;22-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene;22-[4-(3,5-dipyridin-3-ylphenyl)phenyl]-6,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaene.

What is the SMILES notation for 22-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaene;22-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene;22-[4-(3,5-dipyridin-3-ylphenyl)phenyl]-6,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaene?

The canonical SMILES for 22-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaene;22-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene;22-[4-(3,5-dipyridin-3-ylphenyl)phenyl]-6,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaene is c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-c4nc5ccccc5c5c6ccccc6c6ncccc6c45)cc3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4nc5ccccc5c5c6cccnc6c6ccccc6c45)cc3)n2)cc1.c1cncc(-c2cc(-c3ccc(-c4nc5ccccc5c5c6ccccc6c6ncccc6c45)cc3)cc(-c3cccnc3)c2)c1.

What is the InChIKey of 22-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaene;22-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene;22-[4-(3,5-dipyridin-3-ylphenyl)phenyl]-6,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaene?

The InChIKey is NELIHZBTOOEVTH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C42H26N4.C41H25N5/c1-3-12-27(13-4-1)36-26-37(28-14-5-2-6-15-28)46-42(45-36)30-23-21-29(22-24-30)40-39-34-19-11-25-43-41(34)32-17-8-7-16-31(32)38(39)33-18-9-10-20-35(33)44-40;1-2-11-35-34(10-1)39-36-12-3-4-14-38(36)46-41(40(39)37-13-7-21-45-42(35)37)28-17-15-27(16-18-28)31-22-32(29-8-5-19-43-25-29)24-33(23-31)30-9-6-20-44-26-30;1-3-12-27(13-4-1)39-44-40(28-14-5-2-6-15-28)46-41(45-39)29-23-21-26(22-24-29)37-36-30-16-7-8-17-31(30)38-33(19-11-25-42-38)35(36)32-18-9-10-20-34(32)43-37/h2*1-26H;1-25H.

What are the key properties of 22-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaene;22-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene;22-[4-(3,5-dipyridin-3-ylphenyl)phenyl]-6,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaene?

22-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaene;22-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene;22-[4-(3,5-dipyridin-3-ylphenyl)phenyl]-6,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaene has a molecular weight of 1761.08 g/mol, XLogP of 31.04, 12 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 22-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaene;22-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene;22-[4-(3,5-dipyridin-3-ylphenyl)phenyl]-6,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaene is sourced from PubChem (CID 159757450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).