21-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;21-[4-[4-(4-phenylphenyl)quinazolin-2-yl]phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;21-[4-(2-phenyl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene

C131H81N11 — CID 159892616

About 21-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;21-[4-[4-(4-phenylphenyl)quinazolin-2-yl]phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;21-[4-(2-phenyl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene

21-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;21-[4-[4-(4-phenylphenyl)quinazolin-2-yl]phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;21-[4-(2-phenyl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene (PubChem CID 159892616) has the molecular formula C131H81N11 and a molecular weight of 1809.17 g/mol. Its IUPAC name is 21-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;21-[4-[4-(4-phenylphenyl)quinazolin-2-yl]phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;21-[4-(2-phenyl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene.

Molecular Properties

• Compound Name: 21-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;21-[4-[4-(4-phenylphenyl)quinazolin-2-yl]phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;21-[4-(2-phenyl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
• PubChem CID: 159892616
• Molecular Formula: C131H81N11
• Molecular Weight: 1809.17 g/mol
• Exact Mass: 1807.67
• IUPAC Name: 21-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;21-[4-[4-(4-phenylphenyl)quinazolin-2-yl]phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;21-[4-(2-phenyl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
• SMILES: c1ccc(-c2ccc(-c3nc(-c4ccc(-c5nc6c7ccccc7c7ccccc7c6c6ccccc56)cc4)nc4ccccc34)cc2)cc1.c1ccc(-c2nc(-c3ccc(-c4nc5c6ccccc6c6ccccc6c5c5ccccc45)cc3)cc(-c3ccccn3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4nc5c6ccccc6c6ccccc6c5c5ccccc45)cc3)n2)cc1
• InChI: InChI=1S/C47H29N3.2C42H26N4/c1-2-12-30(13-3-1)31-22-24-33(25-23-31)45-41-20-10-11-21-42(41)48-47(50-45)34-28-26-32(27-29-34)44-40-19-9-7-17-38(40)43-37-16-6-4-14-35(37)36-15-5-8-18-39(36)46(43)49-44;1-3-13-28(14-4-1)40-44-41(29-15-5-2-6-16-29)46-42(45-40)30-25-23-27(24-26-30)38-36-22-12-10-20-34(36)37-33-19-9-7-17-31(33)32-18-8-11-21-35(32)39(37)43-38;1-2-12-29(13-3-1)42-44-37(26-38(45-42)36-20-10-11-25-43-36)27-21-23-28(24-22-27)40-35-19-9-7-17-33(35)39-32-16-6-4-14-30(32)31-15-5-8-18-34(31)41(39)46-40/h1-29H;2*1-26H
• InChIKey: NUYJFXQHSOFLTI-UHFFFAOYSA-N
• XLogP: 33.40
• TPSA: 141.79 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1809.17
LogP ≤ 5	33.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 21-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;21-[4-[4-(4-phenylphenyl)quinazolin-2-yl]phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;21-[4-(2-phenyl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?

The IUPAC name of 21-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;21-[4-[4-(4-phenylphenyl)quinazolin-2-yl]phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;21-[4-(2-phenyl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene (CID 159892616) is 21-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;21-[4-[4-(4-phenylphenyl)quinazolin-2-yl]phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;21-[4-(2-phenyl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene.

What is the SMILES notation for 21-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;21-[4-[4-(4-phenylphenyl)quinazolin-2-yl]phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;21-[4-(2-phenyl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?

The canonical SMILES for 21-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;21-[4-[4-(4-phenylphenyl)quinazolin-2-yl]phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;21-[4-(2-phenyl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene is c1ccc(-c2ccc(-c3nc(-c4ccc(-c5nc6c7ccccc7c7ccccc7c6c6ccccc56)cc4)nc4ccccc34)cc2)cc1.c1ccc(-c2nc(-c3ccc(-c4nc5c6ccccc6c6ccccc6c5c5ccccc45)cc3)cc(-c3ccccn3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4nc5c6ccccc6c6ccccc6c5c5ccccc45)cc3)n2)cc1.

What is the InChIKey of 21-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;21-[4-[4-(4-phenylphenyl)quinazolin-2-yl]phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;21-[4-(2-phenyl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?

The InChIKey is NUYJFXQHSOFLTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29N3.2C42H26N4/c1-2-12-30(13-3-1)31-22-24-33(25-23-31)45-41-20-10-11-21-42(41)48-47(50-45)34-28-26-32(27-29-34)44-40-19-9-7-17-38(40)43-37-16-6-4-14-35(37)36-15-5-8-18-39(36)46(43)49-44;1-3-13-28(14-4-1)40-44-41(29-15-5-2-6-16-29)46-42(45-40)30-25-23-27(24-26-30)38-36-22-12-10-20-34(36)37-33-19-9-7-17-31(33)32-18-8-11-21-35(32)39(37)43-38;1-2-12-29(13-3-1)42-44-37(26-38(45-42)36-20-10-11-25-43-36)27-21-23-28(24-22-27)40-35-19-9-7-17-33(35)39-32-16-6-4-14-30(32)31-15-5-8-18-34(31)41(39)46-40/h1-29H;2*1-26H.

What are the key properties of 21-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;21-[4-[4-(4-phenylphenyl)quinazolin-2-yl]phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;21-[4-(2-phenyl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?

21-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;21-[4-[4-(4-phenylphenyl)quinazolin-2-yl]phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;21-[4-(2-phenyl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene has a molecular weight of 1809.17 g/mol, XLogP of 33.40, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 21-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;21-[4-[4-(4-phenylphenyl)quinazolin-2-yl]phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;21-[4-(2-phenyl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene is sourced from PubChem (CID 159892616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).