8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,16-diazapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1(14),2(11),3,5(10),6,8,12,15(20),16,18,21-undecaene;2-pyridin-4-yl-5-(4-quinolino[7,8-h]quinolin-2-ylphenyl)-1,3,4-oxadiazole;8-(5-quinolin-3-yl-2-pyridinyl)-9,16-diazapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1(14),2(11),3,5(10),6,8,12,15(20),16,18,21-undecaene

C104H62N14O — CID 159267231

About 8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,16-diazapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1(14),2(11),3,5(10),6,8,12,15(20),16,18,21-undecaene;2-pyridin-4-yl-5-(4-quinolino[7,8-h]quinolin-2-ylphenyl)-1,3,4-oxadiazole;8-(5-quinolin-3-yl-2-pyridinyl)-9,16-diazapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1(14),2(11),3,5(10),6,8,12,15(20),16,18,21-undecaene

8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,16-diazapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1(14),2(11),3,5(10),6,8,12,15(20),16,18,21-undecaene;2-pyridin-4-yl-5-(4-quinolino[7,8-h]quinolin-2-ylphenyl)-1,3,4-oxadiazole;8-(5-quinolin-3-yl-2-pyridinyl)-9,16-diazapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1(14),2(11),3,5(10),6,8,12,15(20),16,18,21-undecaene (PubChem CID 159267231) has the molecular formula C104H62N14O and a molecular weight of 1523.74 g/mol. Its IUPAC name is 8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,16-diazapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1(14),2(11),3,5(10),6,8,12,15(20),16,18,21-undecaene;2-pyridin-4-yl-5-(4-quinolino[7,8-h]quinolin-2-ylphenyl)-1,3,4-oxadiazole;8-(5-quinolin-3-yl-2-pyridinyl)-9,16-diazapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1(14),2(11),3,5(10),6,8,12,15(20),16,18,21-undecaene.

Molecular Properties

• Compound Name: 8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,16-diazapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1(14),2(11),3,5(10),6,8,12,15(20),16,18,21-undecaene;2-pyridin-4-yl-5-(4-quinolino[7,8-h]quinolin-2-ylphenyl)-1,3,4-oxadiazole;8-(5-quinolin-3-yl-2-pyridinyl)-9,16-diazapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1(14),2(11),3,5(10),6,8,12,15(20),16,18,21-undecaene
• PubChem CID: 159267231
• Molecular Formula: C104H62N14O
• Molecular Weight: 1523.74 g/mol
• Exact Mass: 1522.52
• IUPAC Name: 8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,16-diazapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1(14),2(11),3,5(10),6,8,12,15(20),16,18,21-undecaene;2-pyridin-4-yl-5-(4-quinolino[7,8-h]quinolin-2-ylphenyl)-1,3,4-oxadiazole;8-(5-quinolin-3-yl-2-pyridinyl)-9,16-diazapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1(14),2(11),3,5(10),6,8,12,15(20),16,18,21-undecaene
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc5ccc6c7ccc8cccnc8c7ccc6c5n4)cc3)n2)cc1.c1ccc2ncc(-c3ccc(-c4ccc5ccc6c7ccc8cccnc8c7ccc6c5n4)nc3)cc2c1.c1cnc2c(c1)ccc1ccc3ccc(-c4ccc(-c5nnc(-c6ccncc6)o5)cc4)nc3c12
• InChI: InChI=1S/C41H25N5.C34H20N4.C29H17N5O/c1-3-8-29(9-4-1)39-44-40(30-10-5-2-6-11-30)46-41(45-39)31-15-13-26(14-16-31)36-24-19-28-18-21-33-32-20-17-27-12-7-25-42-37(27)34(32)22-23-35(33)38(28)43-36;1-2-6-30-23(4-1)18-25(20-36-30)24-10-15-31(37-19-24)32-16-9-22-8-12-27-26-11-7-21-5-3-17-35-33(21)28(26)13-14-29(27)34(22)38-32;1-2-20-7-5-19-6-8-21-11-12-24(32-27(21)25(19)26(20)31-15-1)18-3-9-22(10-4-18)28-33-34-29(35-28)23-13-16-30-17-14-23/h1-25H;1-20H;1-17H
• InChIKey: KXGLEVSOEXWMAE-UHFFFAOYSA-N
• XLogP: 25.02
• TPSA: 193.60 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1523.74
LogP ≤ 5	25.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,16-diazapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1(14),2(11),3,5(10),6,8,12,15(20),16,18,21-undecaene;2-pyridin-4-yl-5-(4-quinolino[7,8-h]quinolin-2-ylphenyl)-1,3,4-oxadiazole;8-(5-quinolin-3-yl-2-pyridinyl)-9,16-diazapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1(14),2(11),3,5(10),6,8,12,15(20),16,18,21-undecaene?

The IUPAC name of 8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,16-diazapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1(14),2(11),3,5(10),6,8,12,15(20),16,18,21-undecaene;2-pyridin-4-yl-5-(4-quinolino[7,8-h]quinolin-2-ylphenyl)-1,3,4-oxadiazole;8-(5-quinolin-3-yl-2-pyridinyl)-9,16-diazapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1(14),2(11),3,5(10),6,8,12,15(20),16,18,21-undecaene (CID 159267231) is 8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,16-diazapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1(14),2(11),3,5(10),6,8,12,15(20),16,18,21-undecaene;2-pyridin-4-yl-5-(4-quinolino[7,8-h]quinolin-2-ylphenyl)-1,3,4-oxadiazole;8-(5-quinolin-3-yl-2-pyridinyl)-9,16-diazapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1(14),2(11),3,5(10),6,8,12,15(20),16,18,21-undecaene.

What is the SMILES notation for 8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,16-diazapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1(14),2(11),3,5(10),6,8,12,15(20),16,18,21-undecaene;2-pyridin-4-yl-5-(4-quinolino[7,8-h]quinolin-2-ylphenyl)-1,3,4-oxadiazole;8-(5-quinolin-3-yl-2-pyridinyl)-9,16-diazapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1(14),2(11),3,5(10),6,8,12,15(20),16,18,21-undecaene?

The canonical SMILES for 8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,16-diazapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1(14),2(11),3,5(10),6,8,12,15(20),16,18,21-undecaene;2-pyridin-4-yl-5-(4-quinolino[7,8-h]quinolin-2-ylphenyl)-1,3,4-oxadiazole;8-(5-quinolin-3-yl-2-pyridinyl)-9,16-diazapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1(14),2(11),3,5(10),6,8,12,15(20),16,18,21-undecaene is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc5ccc6c7ccc8cccnc8c7ccc6c5n4)cc3)n2)cc1.c1ccc2ncc(-c3ccc(-c4ccc5ccc6c7ccc8cccnc8c7ccc6c5n4)nc3)cc2c1.c1cnc2c(c1)ccc1ccc3ccc(-c4ccc(-c5nnc(-c6ccncc6)o5)cc4)nc3c12.

What is the InChIKey of 8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,16-diazapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1(14),2(11),3,5(10),6,8,12,15(20),16,18,21-undecaene;2-pyridin-4-yl-5-(4-quinolino[7,8-h]quinolin-2-ylphenyl)-1,3,4-oxadiazole;8-(5-quinolin-3-yl-2-pyridinyl)-9,16-diazapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1(14),2(11),3,5(10),6,8,12,15(20),16,18,21-undecaene?

The InChIKey is KXGLEVSOEXWMAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H25N5.C34H20N4.C29H17N5O/c1-3-8-29(9-4-1)39-44-40(30-10-5-2-6-11-30)46-41(45-39)31-15-13-26(14-16-31)36-24-19-28-18-21-33-32-20-17-27-12-7-25-42-37(27)34(32)22-23-35(33)38(28)43-36;1-2-6-30-23(4-1)18-25(20-36-30)24-10-15-31(37-19-24)32-16-9-22-8-12-27-26-11-7-21-5-3-17-35-33(21)28(26)13-14-29(27)34(22)38-32;1-2-20-7-5-19-6-8-21-11-12-24(32-27(21)25(19)26(20)31-15-1)18-3-9-22(10-4-18)28-33-34-29(35-28)23-13-16-30-17-14-23/h1-25H;1-20H;1-17H.

What are the key properties of 8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,16-diazapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1(14),2(11),3,5(10),6,8,12,15(20),16,18,21-undecaene;2-pyridin-4-yl-5-(4-quinolino[7,8-h]quinolin-2-ylphenyl)-1,3,4-oxadiazole;8-(5-quinolin-3-yl-2-pyridinyl)-9,16-diazapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1(14),2(11),3,5(10),6,8,12,15(20),16,18,21-undecaene?

8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,16-diazapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1(14),2(11),3,5(10),6,8,12,15(20),16,18,21-undecaene;2-pyridin-4-yl-5-(4-quinolino[7,8-h]quinolin-2-ylphenyl)-1,3,4-oxadiazole;8-(5-quinolin-3-yl-2-pyridinyl)-9,16-diazapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1(14),2(11),3,5(10),6,8,12,15(20),16,18,21-undecaene has a molecular weight of 1523.74 g/mol, XLogP of 25.02, 9 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,16-diazapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1(14),2(11),3,5(10),6,8,12,15(20),16,18,21-undecaene;2-pyridin-4-yl-5-(4-quinolino[7,8-h]quinolin-2-ylphenyl)-1,3,4-oxadiazole;8-(5-quinolin-3-yl-2-pyridinyl)-9,16-diazapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1(14),2(11),3,5(10),6,8,12,15(20),16,18,21-undecaene is sourced from PubChem (CID 159267231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).