2-chloro-4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazine;14-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)-1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaene;1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaene

C80H49ClN12O2 — CID 161092462

About 2-chloro-4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazine;14-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)-1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaene;1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaene

2-chloro-4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazine;14-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)-1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaene;1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaene (PubChem CID 161092462) has the molecular formula C80H49ClN12O2 and a molecular weight of 1245.81 g/mol. Its IUPAC name is 2-chloro-4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazine;14-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)-1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaene;1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaene.

Molecular Properties

• Compound Name: 2-chloro-4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazine;14-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)-1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaene;1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaene
• PubChem CID: 161092462
• Molecular Formula: C80H49ClN12O2
• Molecular Weight: 1245.81 g/mol
• Exact Mass: 1244.38
• IUPAC Name: 2-chloro-4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazine;14-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)-1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaene;1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaene
• SMILES: Clc1nc(-c2ccccc2)nc(-c2cccc3oc4ccccc4c23)n1.c1ccc(-c2nc(-c3cccc4oc5ccccc5c34)nc(N3c4ccccc4-c4ccccc4-n4c3nc3ccccc34)n2)cc1.c1ccc2c(c1)Nc1nc3ccccc3n1-c1ccccc1-2
• InChI: InChI=1S/C40H24N6O.C21H12ClN3O.C19H13N3/c1-2-13-25(14-3-1)37-42-38(29-18-12-24-35-36(29)28-17-6-11-23-34(28)47-35)44-39(43-37)46-32-21-9-5-16-27(32)26-15-4-8-20-31(26)45-33-22-10-7-19-30(33)41-40(45)46;22-21-24-19(13-7-2-1-3-8-13)23-20(25-21)15-10-6-12-17-18(15)14-9-4-5-11-16(14)26-17;1-3-9-15-13(7-1)14-8-2-5-11-17(14)22-18-12-6-4-10-16(18)21-19(22)20-15/h1-24H;1-12H;1-12H,(H,20,21)
• InChIKey: UHJBCQPYEUKHGE-UHFFFAOYSA-N
• XLogP: 20.40
• TPSA: 154.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 5
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1245.81
LogP ≤ 5	20.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazine;14-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)-1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaene;1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaene?

The IUPAC name of 2-chloro-4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazine;14-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)-1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaene;1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaene (CID 161092462) is 2-chloro-4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazine;14-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)-1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaene;1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaene.

What is the SMILES notation for 2-chloro-4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazine;14-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)-1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaene;1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaene?

The canonical SMILES for 2-chloro-4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazine;14-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)-1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaene;1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaene is Clc1nc(-c2ccccc2)nc(-c2cccc3oc4ccccc4c23)n1.c1ccc(-c2nc(-c3cccc4oc5ccccc5c34)nc(N3c4ccccc4-c4ccccc4-n4c3nc3ccccc34)n2)cc1.c1ccc2c(c1)Nc1nc3ccccc3n1-c1ccccc1-2.

What is the InChIKey of 2-chloro-4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazine;14-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)-1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaene;1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaene?

The InChIKey is UHJBCQPYEUKHGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24N6O.C21H12ClN3O.C19H13N3/c1-2-13-25(14-3-1)37-42-38(29-18-12-24-35-36(29)28-17-6-11-23-34(28)47-35)44-39(43-37)46-32-21-9-5-16-27(32)26-15-4-8-20-31(26)45-33-22-10-7-19-30(33)41-40(45)46;22-21-24-19(13-7-2-1-3-8-13)23-20(25-21)15-10-6-12-17-18(15)14-9-4-5-11-16(14)26-17;1-3-9-15-13(7-1)14-8-2-5-11-17(14)22-18-12-6-4-10-16(18)21-19(22)20-15/h1-24H;1-12H;1-12H,(H,20,21).

What are the key properties of 2-chloro-4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazine;14-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)-1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaene;1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaene?

2-chloro-4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazine;14-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)-1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaene;1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaene has a molecular weight of 1245.81 g/mol, XLogP of 20.40, 5 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazine;14-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)-1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaene;1,14,16-triazapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,15,17,19,21-decaene is sourced from PubChem (CID 161092462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).