4,9,14-tri(pyrimidin-4-yl)-4,9,14-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,6,11-triene-3,5,8,10,13,15-hexone;4,9,14-tris(4,6-diphenyl-1,3,5-triazin-2-yl)-4,9,14-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,6,11-triene-3,5,8,10,13,15-hexone;4,9,14-tris(1,3,5-triazin-2-yl)-4,9,14-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,6,11-triene-3,5,8,10,13,15-hexone

C102H45N33O18 — CID 157364348

About 4,9,14-tri(pyrimidin-4-yl)-4,9,14-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,6,11-triene-3,5,8,10,13,15-hexone;4,9,14-tris(4,6-diphenyl-1,3,5-triazin-2-yl)-4,9,14-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,6,11-triene-3,5,8,10,13,15-hexone;4,9,14-tris(1,3,5-triazin-2-yl)-4,9,14-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,6,11-triene-3,5,8,10,13,15-hexone

4,9,14-tri(pyrimidin-4-yl)-4,9,14-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,6,11-triene-3,5,8,10,13,15-hexone;4,9,14-tris(4,6-diphenyl-1,3,5-triazin-2-yl)-4,9,14-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,6,11-triene-3,5,8,10,13,15-hexone;4,9,14-tris(1,3,5-triazin-2-yl)-4,9,14-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,6,11-triene-3,5,8,10,13,15-hexone (PubChem CID 157364348) has the molecular formula C102H45N33O18 and a molecular weight of 2020.69 g/mol. Its IUPAC name is 4,9,14-tri(pyrimidin-4-yl)-4,9,14-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,6,11-triene-3,5,8,10,13,15-hexone;4,9,14-tris(4,6-diphenyl-1,3,5-triazin-2-yl)-4,9,14-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,6,11-triene-3,5,8,10,13,15-hexone;4,9,14-tris(1,3,5-triazin-2-yl)-4,9,14-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,6,11-triene-3,5,8,10,13,15-hexone.

Molecular Properties

• Compound Name: 4,9,14-tri(pyrimidin-4-yl)-4,9,14-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,6,11-triene-3,5,8,10,13,15-hexone;4,9,14-tris(4,6-diphenyl-1,3,5-triazin-2-yl)-4,9,14-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,6,11-triene-3,5,8,10,13,15-hexone;4,9,14-tris(1,3,5-triazin-2-yl)-4,9,14-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,6,11-triene-3,5,8,10,13,15-hexone
• PubChem CID: 157364348
• Molecular Formula: C102H45N33O18
• Molecular Weight: 2020.69 g/mol
• Exact Mass: 2019.36
• IUPAC Name: 4,9,14-tri(pyrimidin-4-yl)-4,9,14-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,6,11-triene-3,5,8,10,13,15-hexone;4,9,14-tris(4,6-diphenyl-1,3,5-triazin-2-yl)-4,9,14-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,6,11-triene-3,5,8,10,13,15-hexone;4,9,14-tris(1,3,5-triazin-2-yl)-4,9,14-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,6,11-triene-3,5,8,10,13,15-hexone
• SMILES: O=c1c2c3c(=O)n(-c4ccncn4)c(=O)c3c3c(=O)n(-c4ccncn4)c(=O)c3c2c(=O)n1-c1ccncn1.O=c1c2c3c(=O)n(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c(=O)c3c3c(=O)n(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c(=O)c3c2c(=O)n1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1.O=c1c2c3c(=O)n(-c4ncncn4)c(=O)c3c3c(=O)n(-c4ncncn4)c(=O)c3c2c(=O)n1-c1ncncn1
• InChI: InChI=1S/C57H30N12O6.C24H9N9O6.C21H6N12O6/c70-49-37-38(50(71)67(49)55-61-43(31-19-7-1-8-20-31)58-44(62-55)32-21-9-2-10-22-32)40-42(54(75)69(52(40)73)57-65-47(35-27-15-5-16-28-35)60-48(66-57)36-29-17-6-18-30-36)41-39(37)51(72)68(53(41)74)56-63-45(33-23-11-3-12-24-33)59-46(64-56)34-25-13-4-14-26-34;34-19-13-14(20(35)31(19)10-1-4-25-7-28-10)16-18(24(39)33(22(16)37)12-3-6-27-9-30-12)17-15(13)21(36)32(23(17)38)11-2-5-26-8-29-11;34-13-7-8(14(35)31(13)19-25-1-22-2-26-19)10-12(18(39)33(16(10)37)21-29-5-24-6-30-21)11-9(7)15(36)32(17(11)38)20-27-3-23-4-28-20/h1-30H;1-9H;1-6H
• InChIKey: BIZVGWOWAJKXSK-UHFFFAOYSA-N
• XLogP: 1.46
• TPSA: 660.99 Ų
• H-Bond Acceptors: 51
• Rotatable Bonds: 15
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2020.69
LogP ≤ 5	1.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	51

Frequently Asked Questions

What is the IUPAC name of 4,9,14-tri(pyrimidin-4-yl)-4,9,14-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,6,11-triene-3,5,8,10,13,15-hexone;4,9,14-tris(4,6-diphenyl-1,3,5-triazin-2-yl)-4,9,14-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,6,11-triene-3,5,8,10,13,15-hexone;4,9,14-tris(1,3,5-triazin-2-yl)-4,9,14-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,6,11-triene-3,5,8,10,13,15-hexone?

The IUPAC name of 4,9,14-tri(pyrimidin-4-yl)-4,9,14-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,6,11-triene-3,5,8,10,13,15-hexone;4,9,14-tris(4,6-diphenyl-1,3,5-triazin-2-yl)-4,9,14-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,6,11-triene-3,5,8,10,13,15-hexone;4,9,14-tris(1,3,5-triazin-2-yl)-4,9,14-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,6,11-triene-3,5,8,10,13,15-hexone (CID 157364348) is 4,9,14-tri(pyrimidin-4-yl)-4,9,14-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,6,11-triene-3,5,8,10,13,15-hexone;4,9,14-tris(4,6-diphenyl-1,3,5-triazin-2-yl)-4,9,14-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,6,11-triene-3,5,8,10,13,15-hexone;4,9,14-tris(1,3,5-triazin-2-yl)-4,9,14-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,6,11-triene-3,5,8,10,13,15-hexone.

What is the SMILES notation for 4,9,14-tri(pyrimidin-4-yl)-4,9,14-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,6,11-triene-3,5,8,10,13,15-hexone;4,9,14-tris(4,6-diphenyl-1,3,5-triazin-2-yl)-4,9,14-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,6,11-triene-3,5,8,10,13,15-hexone;4,9,14-tris(1,3,5-triazin-2-yl)-4,9,14-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,6,11-triene-3,5,8,10,13,15-hexone?

The canonical SMILES for 4,9,14-tri(pyrimidin-4-yl)-4,9,14-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,6,11-triene-3,5,8,10,13,15-hexone;4,9,14-tris(4,6-diphenyl-1,3,5-triazin-2-yl)-4,9,14-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,6,11-triene-3,5,8,10,13,15-hexone;4,9,14-tris(1,3,5-triazin-2-yl)-4,9,14-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,6,11-triene-3,5,8,10,13,15-hexone is O=c1c2c3c(=O)n(-c4ccncn4)c(=O)c3c3c(=O)n(-c4ccncn4)c(=O)c3c2c(=O)n1-c1ccncn1.O=c1c2c3c(=O)n(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c(=O)c3c3c(=O)n(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c(=O)c3c2c(=O)n1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1.O=c1c2c3c(=O)n(-c4ncncn4)c(=O)c3c3c(=O)n(-c4ncncn4)c(=O)c3c2c(=O)n1-c1ncncn1.

What is the InChIKey of 4,9,14-tri(pyrimidin-4-yl)-4,9,14-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,6,11-triene-3,5,8,10,13,15-hexone;4,9,14-tris(4,6-diphenyl-1,3,5-triazin-2-yl)-4,9,14-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,6,11-triene-3,5,8,10,13,15-hexone;4,9,14-tris(1,3,5-triazin-2-yl)-4,9,14-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,6,11-triene-3,5,8,10,13,15-hexone?

The InChIKey is BIZVGWOWAJKXSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H30N12O6.C24H9N9O6.C21H6N12O6/c70-49-37-38(50(71)67(49)55-61-43(31-19-7-1-8-20-31)58-44(62-55)32-21-9-2-10-22-32)40-42(54(75)69(52(40)73)57-65-47(35-27-15-5-16-28-35)60-48(66-57)36-29-17-6-18-30-36)41-39(37)51(72)68(53(41)74)56-63-45(33-23-11-3-12-24-33)59-46(64-56)34-25-13-4-14-26-34;34-19-13-14(20(35)31(19)10-1-4-25-7-28-10)16-18(24(39)33(22(16)37)12-3-6-27-9-30-12)17-15(13)21(36)32(23(17)38)11-2-5-26-8-29-11;34-13-7-8(14(35)31(13)19-25-1-22-2-26-19)10-12(18(39)33(16(10)37)21-29-5-24-6-30-21)11-9(7)15(36)32(17(11)38)20-27-3-23-4-28-20/h1-30H;1-9H;1-6H.

What are the key properties of 4,9,14-tri(pyrimidin-4-yl)-4,9,14-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,6,11-triene-3,5,8,10,13,15-hexone;4,9,14-tris(4,6-diphenyl-1,3,5-triazin-2-yl)-4,9,14-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,6,11-triene-3,5,8,10,13,15-hexone;4,9,14-tris(1,3,5-triazin-2-yl)-4,9,14-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,6,11-triene-3,5,8,10,13,15-hexone?

4,9,14-tri(pyrimidin-4-yl)-4,9,14-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,6,11-triene-3,5,8,10,13,15-hexone;4,9,14-tris(4,6-diphenyl-1,3,5-triazin-2-yl)-4,9,14-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,6,11-triene-3,5,8,10,13,15-hexone;4,9,14-tris(1,3,5-triazin-2-yl)-4,9,14-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,6,11-triene-3,5,8,10,13,15-hexone has a molecular weight of 2020.69 g/mol, XLogP of 1.46, 15 rotatable bonds, 0 hydrogen bond donors, and 51 hydrogen bond acceptors.

Where does this data come from?

All data for 4,9,14-tri(pyrimidin-4-yl)-4,9,14-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,6,11-triene-3,5,8,10,13,15-hexone;4,9,14-tris(4,6-diphenyl-1,3,5-triazin-2-yl)-4,9,14-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,6,11-triene-3,5,8,10,13,15-hexone;4,9,14-tris(1,3,5-triazin-2-yl)-4,9,14-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,6,11-triene-3,5,8,10,13,15-hexone is sourced from PubChem (CID 157364348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).