3,5,10-triazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(19),2,4(9),5,7,10,12,14,16(20),17-decaene;3,6,10-triazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(19),2,4(9),5,7,10,12,14,16(20),17-decaene;2-N,4-N,6-N-triphenyl-1,3,5-triazine-2,4,6-triamine;2-N,4-N,6-N-tris(1H-benzimidazol-2-yl)-1,3,5-triazine-2,4,6-triamine

C79H54N24 — CID 161365286

About 3,5,10-triazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(19),2,4(9),5,7,10,12,14,16(20),17-decaene;3,6,10-triazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(19),2,4(9),5,7,10,12,14,16(20),17-decaene;2-N,4-N,6-N-triphenyl-1,3,5-triazine-2,4,6-triamine;2-N,4-N,6-N-tris(1H-benzimidazol-2-yl)-1,3,5-triazine-2,4,6-triamine

3,5,10-triazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(19),2,4(9),5,7,10,12,14,16(20),17-decaene;3,6,10-triazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(19),2,4(9),5,7,10,12,14,16(20),17-decaene;2-N,4-N,6-N-triphenyl-1,3,5-triazine-2,4,6-triamine;2-N,4-N,6-N-tris(1H-benzimidazol-2-yl)-1,3,5-triazine-2,4,6-triamine (PubChem CID 161365286) has the molecular formula C79H54N24 and a molecular weight of 1339.47 g/mol. Its IUPAC name is 3,5,10-triazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(19),2,4(9),5,7,10,12,14,16(20),17-decaene;3,6,10-triazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(19),2,4(9),5,7,10,12,14,16(20),17-decaene;2-N,4-N,6-N-triphenyl-1,3,5-triazine-2,4,6-triamine;2-N,4-N,6-N-tris(1H-benzimidazol-2-yl)-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

• Compound Name: 3,5,10-triazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(19),2,4(9),5,7,10,12,14,16(20),17-decaene;3,6,10-triazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(19),2,4(9),5,7,10,12,14,16(20),17-decaene;2-N,4-N,6-N-triphenyl-1,3,5-triazine-2,4,6-triamine;2-N,4-N,6-N-tris(1H-benzimidazol-2-yl)-1,3,5-triazine-2,4,6-triamine
• PubChem CID: 161365286
• Molecular Formula: C79H54N24
• Molecular Weight: 1339.47 g/mol
• Exact Mass: 1338.50
• IUPAC Name: 3,5,10-triazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(19),2,4(9),5,7,10,12,14,16(20),17-decaene;3,6,10-triazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(19),2,4(9),5,7,10,12,14,16(20),17-decaene;2-N,4-N,6-N-triphenyl-1,3,5-triazine-2,4,6-triamine;2-N,4-N,6-N-tris(1H-benzimidazol-2-yl)-1,3,5-triazine-2,4,6-triamine
• SMILES: c1cc2c3c(cccc3c1)-c1nc3cnccc3nc1-2.c1cc2c3c(cccc3c1)-c1nc3ncccc3nc1-2.c1ccc(Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)cc1.c1ccc2[nH]c(Nc3nc(Nc4nc5ccccc5[nH]4)nc(Nc4nc5ccccc5[nH]4)n3)nc2c1
• InChI: InChI=1S/C24H18N12.C21H18N6.2C17H9N3/c1-2-8-14-13(7-1)25-19(26-14)31-22-34-23(32-20-27-15-9-3-4-10-16(15)28-20)36-24(35-22)33-21-29-17-11-5-6-12-18(17)30-21;1-4-10-16(11-5-1)22-19-25-20(23-17-12-6-2-7-13-17)27-21(26-19)24-18-14-8-3-9-15-18;1-4-10-5-2-7-12-14(10)11(6-1)15-16(12)20-17-13(19-15)8-3-9-18-17;1-3-10-4-2-6-12-15(10)11(5-1)16-17(12)20-14-9-18-8-7-13(14)19-16/h1-12H,(H6,25,26,27,28,29,30,31,32,33,34,35,36);1-15H,(H3,22,23,24,25,26,27);2*1-9H
• InChIKey: VPSRGDZZPRWDIB-UHFFFAOYSA-N
• XLogP: 17.48
• TPSA: 312.90 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 21
• Rotatable Bonds: 12
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1339.47
LogP ≤ 5	17.48
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 3,5,10-triazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(19),2,4(9),5,7,10,12,14,16(20),17-decaene;3,6,10-triazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(19),2,4(9),5,7,10,12,14,16(20),17-decaene;2-N,4-N,6-N-triphenyl-1,3,5-triazine-2,4,6-triamine;2-N,4-N,6-N-tris(1H-benzimidazol-2-yl)-1,3,5-triazine-2,4,6-triamine?

The IUPAC name of 3,5,10-triazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(19),2,4(9),5,7,10,12,14,16(20),17-decaene;3,6,10-triazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(19),2,4(9),5,7,10,12,14,16(20),17-decaene;2-N,4-N,6-N-triphenyl-1,3,5-triazine-2,4,6-triamine;2-N,4-N,6-N-tris(1H-benzimidazol-2-yl)-1,3,5-triazine-2,4,6-triamine (CID 161365286) is 3,5,10-triazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(19),2,4(9),5,7,10,12,14,16(20),17-decaene;3,6,10-triazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(19),2,4(9),5,7,10,12,14,16(20),17-decaene;2-N,4-N,6-N-triphenyl-1,3,5-triazine-2,4,6-triamine;2-N,4-N,6-N-tris(1H-benzimidazol-2-yl)-1,3,5-triazine-2,4,6-triamine.

What is the SMILES notation for 3,5,10-triazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(19),2,4(9),5,7,10,12,14,16(20),17-decaene;3,6,10-triazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(19),2,4(9),5,7,10,12,14,16(20),17-decaene;2-N,4-N,6-N-triphenyl-1,3,5-triazine-2,4,6-triamine;2-N,4-N,6-N-tris(1H-benzimidazol-2-yl)-1,3,5-triazine-2,4,6-triamine?

The canonical SMILES for 3,5,10-triazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(19),2,4(9),5,7,10,12,14,16(20),17-decaene;3,6,10-triazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(19),2,4(9),5,7,10,12,14,16(20),17-decaene;2-N,4-N,6-N-triphenyl-1,3,5-triazine-2,4,6-triamine;2-N,4-N,6-N-tris(1H-benzimidazol-2-yl)-1,3,5-triazine-2,4,6-triamine is c1cc2c3c(cccc3c1)-c1nc3cnccc3nc1-2.c1cc2c3c(cccc3c1)-c1nc3ncccc3nc1-2.c1ccc(Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)cc1.c1ccc2[nH]c(Nc3nc(Nc4nc5ccccc5[nH]4)nc(Nc4nc5ccccc5[nH]4)n3)nc2c1.

What is the InChIKey of 3,5,10-triazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(19),2,4(9),5,7,10,12,14,16(20),17-decaene;3,6,10-triazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(19),2,4(9),5,7,10,12,14,16(20),17-decaene;2-N,4-N,6-N-triphenyl-1,3,5-triazine-2,4,6-triamine;2-N,4-N,6-N-tris(1H-benzimidazol-2-yl)-1,3,5-triazine-2,4,6-triamine?

The InChIKey is VPSRGDZZPRWDIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N12.C21H18N6.2C17H9N3/c1-2-8-14-13(7-1)25-19(26-14)31-22-34-23(32-20-27-15-9-3-4-10-16(15)28-20)36-24(35-22)33-21-29-17-11-5-6-12-18(17)30-21;1-4-10-16(11-5-1)22-19-25-20(23-17-12-6-2-7-13-17)27-21(26-19)24-18-14-8-3-9-15-18;1-4-10-5-2-7-12-14(10)11(6-1)15-16(12)20-17-13(19-15)8-3-9-18-17;1-3-10-4-2-6-12-15(10)11(5-1)16-17(12)20-14-9-18-8-7-13(14)19-16/h1-12H,(H6,25,26,27,28,29,30,31,32,33,34,35,36);1-15H,(H3,22,23,24,25,26,27);2*1-9H.

What are the key properties of 3,5,10-triazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(19),2,4(9),5,7,10,12,14,16(20),17-decaene;3,6,10-triazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(19),2,4(9),5,7,10,12,14,16(20),17-decaene;2-N,4-N,6-N-triphenyl-1,3,5-triazine-2,4,6-triamine;2-N,4-N,6-N-tris(1H-benzimidazol-2-yl)-1,3,5-triazine-2,4,6-triamine?

3,5,10-triazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(19),2,4(9),5,7,10,12,14,16(20),17-decaene;3,6,10-triazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(19),2,4(9),5,7,10,12,14,16(20),17-decaene;2-N,4-N,6-N-triphenyl-1,3,5-triazine-2,4,6-triamine;2-N,4-N,6-N-tris(1H-benzimidazol-2-yl)-1,3,5-triazine-2,4,6-triamine has a molecular weight of 1339.47 g/mol, XLogP of 17.48, 12 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5,10-triazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(19),2,4(9),5,7,10,12,14,16(20),17-decaene;3,6,10-triazapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(19),2,4(9),5,7,10,12,14,16(20),17-decaene;2-N,4-N,6-N-triphenyl-1,3,5-triazine-2,4,6-triamine;2-N,4-N,6-N-tris(1H-benzimidazol-2-yl)-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 161365286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).