10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-21-phenyl-2,10,17,21-tetrazapentacyclo[11.9.0.03,11.04,9.014,19]docosa-1,3(11),4,6,8,12,14(19),15,17-nonaene-20,22-dione;10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-21-phenyl-10,12,16,21-tetrazapentacyclo[11.9.0.03,11.04,9.014,19]docosa-1(13),2,4,6,8,11,14(19),15,17-nonaene-20,22-dione;21-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-phenyl-6,10,17,21-tetrazapentacyclo[11.9.0.03,11.04,9.014,19]docosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-20,22-dione

C129H77N21O6 — CID 157258909

About 10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-21-phenyl-2,10,17,21-tetrazapentacyclo[11.9.0.03,11.04,9.014,19]docosa-1,3(11),4,6,8,12,14(19),15,17-nonaene-20,22-dione;10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-21-phenyl-10,12,16,21-tetrazapentacyclo[11.9.0.03,11.04,9.014,19]docosa-1(13),2,4,6,8,11,14(19),15,17-nonaene-20,22-dione;21-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-phenyl-6,10,17,21-tetrazapentacyclo[11.9.0.03,11.04,9.014,19]docosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-20,22-dione

10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-21-phenyl-2,10,17,21-tetrazapentacyclo[11.9.0.03,11.04,9.014,19]docosa-1,3(11),4,6,8,12,14(19),15,17-nonaene-20,22-dione;10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-21-phenyl-10,12,16,21-tetrazapentacyclo[11.9.0.03,11.04,9.014,19]docosa-1(13),2,4,6,8,11,14(19),15,17-nonaene-20,22-dione;21-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-phenyl-6,10,17,21-tetrazapentacyclo[11.9.0.03,11.04,9.014,19]docosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-20,22-dione (PubChem CID 157258909) has the molecular formula C129H77N21O6 and a molecular weight of 2017.18 g/mol. Its IUPAC name is 10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-21-phenyl-2,10,17,21-tetrazapentacyclo[11.9.0.03,11.04,9.014,19]docosa-1,3(11),4,6,8,12,14(19),15,17-nonaene-20,22-dione;10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-21-phenyl-10,12,16,21-tetrazapentacyclo[11.9.0.03,11.04,9.014,19]docosa-1(13),2,4,6,8,11,14(19),15,17-nonaene-20,22-dione;21-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-phenyl-6,10,17,21-tetrazapentacyclo[11.9.0.03,11.04,9.014,19]docosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-20,22-dione.

Molecular Properties

• Compound Name: 10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-21-phenyl-2,10,17,21-tetrazapentacyclo[11.9.0.03,11.04,9.014,19]docosa-1,3(11),4,6,8,12,14(19),15,17-nonaene-20,22-dione;10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-21-phenyl-10,12,16,21-tetrazapentacyclo[11.9.0.03,11.04,9.014,19]docosa-1(13),2,4,6,8,11,14(19),15,17-nonaene-20,22-dione;21-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-phenyl-6,10,17,21-tetrazapentacyclo[11.9.0.03,11.04,9.014,19]docosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-20,22-dione
• PubChem CID: 157258909
• Molecular Formula: C129H77N21O6
• Molecular Weight: 2017.18 g/mol
• Exact Mass: 2015.64
• IUPAC Name: 10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-21-phenyl-2,10,17,21-tetrazapentacyclo[11.9.0.03,11.04,9.014,19]docosa-1,3(11),4,6,8,12,14(19),15,17-nonaene-20,22-dione;10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-21-phenyl-10,12,16,21-tetrazapentacyclo[11.9.0.03,11.04,9.014,19]docosa-1(13),2,4,6,8,11,14(19),15,17-nonaene-20,22-dione;21-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-phenyl-6,10,17,21-tetrazapentacyclo[11.9.0.03,11.04,9.014,19]docosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-20,22-dione
• SMILES: O=c1c2ccncc2c2nc3c(cc2c(=O)n1-c1ccccc1)c1ccccc1n3-c1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1.O=c1c2cnccc2c2cc3c(cc2c(=O)n1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1)c1cnccc1n3-c1ccccc1.O=c1c2cnccc2c2cc3c(nc2c(=O)n1-c1ccccc1)c1ccccc1n3-c1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1
• InChI: InChI=1S/2C45H27N7O2.C39H23N7O2/c53-44-36-27-46-25-24-33(36)35-26-38-39(47-40(35)45(54)52(44)31-16-8-3-9-17-31)34-18-10-11-19-37(34)51(38)32-22-20-30(21-23-32)43-49-41(28-12-4-1-5-13-28)48-42(50-43)29-14-6-2-7-15-29;53-44-34-24-25-46-27-37(34)39-36(45(54)52(44)31-16-8-3-9-17-31)26-35-33-18-10-11-19-38(33)51(43(35)47-39)32-22-20-30(21-23-32)42-49-40(28-12-4-1-5-13-28)48-41(50-42)29-14-6-2-7-15-29;47-37-30-20-29-31-22-41-19-17-33(31)45(26-14-8-3-9-15-26)34(29)21-28(30)27-16-18-40-23-32(27)38(48)46(37)39-43-35(24-10-4-1-5-11-24)42-36(44-39)25-12-6-2-7-13-25/h2*1-27H;1-23H
• InChIKey: AXFMNRBHNDPKSF-UHFFFAOYSA-N
• XLogP: 24.06
• TPSA: 325.35 Ų
• H-Bond Acceptors: 27
• Rotatable Bonds: 14
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2017.18
LogP ≤ 5	24.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of 10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-21-phenyl-2,10,17,21-tetrazapentacyclo[11.9.0.03,11.04,9.014,19]docosa-1,3(11),4,6,8,12,14(19),15,17-nonaene-20,22-dione;10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-21-phenyl-10,12,16,21-tetrazapentacyclo[11.9.0.03,11.04,9.014,19]docosa-1(13),2,4,6,8,11,14(19),15,17-nonaene-20,22-dione;21-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-phenyl-6,10,17,21-tetrazapentacyclo[11.9.0.03,11.04,9.014,19]docosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-20,22-dione?

The IUPAC name of 10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-21-phenyl-2,10,17,21-tetrazapentacyclo[11.9.0.03,11.04,9.014,19]docosa-1,3(11),4,6,8,12,14(19),15,17-nonaene-20,22-dione;10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-21-phenyl-10,12,16,21-tetrazapentacyclo[11.9.0.03,11.04,9.014,19]docosa-1(13),2,4,6,8,11,14(19),15,17-nonaene-20,22-dione;21-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-phenyl-6,10,17,21-tetrazapentacyclo[11.9.0.03,11.04,9.014,19]docosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-20,22-dione (CID 157258909) is 10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-21-phenyl-2,10,17,21-tetrazapentacyclo[11.9.0.03,11.04,9.014,19]docosa-1,3(11),4,6,8,12,14(19),15,17-nonaene-20,22-dione;10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-21-phenyl-10,12,16,21-tetrazapentacyclo[11.9.0.03,11.04,9.014,19]docosa-1(13),2,4,6,8,11,14(19),15,17-nonaene-20,22-dione;21-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-phenyl-6,10,17,21-tetrazapentacyclo[11.9.0.03,11.04,9.014,19]docosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-20,22-dione.

What is the SMILES notation for 10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-21-phenyl-2,10,17,21-tetrazapentacyclo[11.9.0.03,11.04,9.014,19]docosa-1,3(11),4,6,8,12,14(19),15,17-nonaene-20,22-dione;10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-21-phenyl-10,12,16,21-tetrazapentacyclo[11.9.0.03,11.04,9.014,19]docosa-1(13),2,4,6,8,11,14(19),15,17-nonaene-20,22-dione;21-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-phenyl-6,10,17,21-tetrazapentacyclo[11.9.0.03,11.04,9.014,19]docosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-20,22-dione?

The canonical SMILES for 10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-21-phenyl-2,10,17,21-tetrazapentacyclo[11.9.0.03,11.04,9.014,19]docosa-1,3(11),4,6,8,12,14(19),15,17-nonaene-20,22-dione;10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-21-phenyl-10,12,16,21-tetrazapentacyclo[11.9.0.03,11.04,9.014,19]docosa-1(13),2,4,6,8,11,14(19),15,17-nonaene-20,22-dione;21-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-phenyl-6,10,17,21-tetrazapentacyclo[11.9.0.03,11.04,9.014,19]docosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-20,22-dione is O=c1c2ccncc2c2nc3c(cc2c(=O)n1-c1ccccc1)c1ccccc1n3-c1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1.O=c1c2cnccc2c2cc3c(cc2c(=O)n1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1)c1cnccc1n3-c1ccccc1.O=c1c2cnccc2c2cc3c(nc2c(=O)n1-c1ccccc1)c1ccccc1n3-c1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1.

What is the InChIKey of 10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-21-phenyl-2,10,17,21-tetrazapentacyclo[11.9.0.03,11.04,9.014,19]docosa-1,3(11),4,6,8,12,14(19),15,17-nonaene-20,22-dione;10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-21-phenyl-10,12,16,21-tetrazapentacyclo[11.9.0.03,11.04,9.014,19]docosa-1(13),2,4,6,8,11,14(19),15,17-nonaene-20,22-dione;21-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-phenyl-6,10,17,21-tetrazapentacyclo[11.9.0.03,11.04,9.014,19]docosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-20,22-dione?

The InChIKey is AXFMNRBHNDPKSF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C45H27N7O2.C39H23N7O2/c53-44-36-27-46-25-24-33(36)35-26-38-39(47-40(35)45(54)52(44)31-16-8-3-9-17-31)34-18-10-11-19-37(34)51(38)32-22-20-30(21-23-32)43-49-41(28-12-4-1-5-13-28)48-42(50-43)29-14-6-2-7-15-29;53-44-34-24-25-46-27-37(34)39-36(45(54)52(44)31-16-8-3-9-17-31)26-35-33-18-10-11-19-38(33)51(43(35)47-39)32-22-20-30(21-23-32)42-49-40(28-12-4-1-5-13-28)48-41(50-42)29-14-6-2-7-15-29;47-37-30-20-29-31-22-41-19-17-33(31)45(26-14-8-3-9-15-26)34(29)21-28(30)27-16-18-40-23-32(27)38(48)46(37)39-43-35(24-10-4-1-5-11-24)42-36(44-39)25-12-6-2-7-13-25/h2*1-27H;1-23H.

What are the key properties of 10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-21-phenyl-2,10,17,21-tetrazapentacyclo[11.9.0.03,11.04,9.014,19]docosa-1,3(11),4,6,8,12,14(19),15,17-nonaene-20,22-dione;10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-21-phenyl-10,12,16,21-tetrazapentacyclo[11.9.0.03,11.04,9.014,19]docosa-1(13),2,4,6,8,11,14(19),15,17-nonaene-20,22-dione;21-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-phenyl-6,10,17,21-tetrazapentacyclo[11.9.0.03,11.04,9.014,19]docosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-20,22-dione?

10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-21-phenyl-2,10,17,21-tetrazapentacyclo[11.9.0.03,11.04,9.014,19]docosa-1,3(11),4,6,8,12,14(19),15,17-nonaene-20,22-dione;10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-21-phenyl-10,12,16,21-tetrazapentacyclo[11.9.0.03,11.04,9.014,19]docosa-1(13),2,4,6,8,11,14(19),15,17-nonaene-20,22-dione;21-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-phenyl-6,10,17,21-tetrazapentacyclo[11.9.0.03,11.04,9.014,19]docosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-20,22-dione has a molecular weight of 2017.18 g/mol, XLogP of 24.06, 14 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-21-phenyl-2,10,17,21-tetrazapentacyclo[11.9.0.03,11.04,9.014,19]docosa-1,3(11),4,6,8,12,14(19),15,17-nonaene-20,22-dione;10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-21-phenyl-10,12,16,21-tetrazapentacyclo[11.9.0.03,11.04,9.014,19]docosa-1(13),2,4,6,8,11,14(19),15,17-nonaene-20,22-dione;21-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-phenyl-6,10,17,21-tetrazapentacyclo[11.9.0.03,11.04,9.014,19]docosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene-20,22-dione is sourced from PubChem (CID 157258909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).