12-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-oxa-4,12-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaene;12-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-oxa-4,7,12-triazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene;12-(2,6-dipyridin-2-yl-4-pyridinyl)-15-thia-4,7,12-triazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene;12-quinazolin-2-yl-15-thia-4,7,12-triazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene

C134H76N22O2S2 — CID 158306552

About 12-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-oxa-4,12-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaene;12-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-oxa-4,7,12-triazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene;12-(2,6-dipyridin-2-yl-4-pyridinyl)-15-thia-4,7,12-triazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene;12-quinazolin-2-yl-15-thia-4,7,12-triazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene

12-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-oxa-4,12-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaene;12-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-oxa-4,7,12-triazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene;12-(2,6-dipyridin-2-yl-4-pyridinyl)-15-thia-4,7,12-triazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene;12-quinazolin-2-yl-15-thia-4,7,12-triazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene (PubChem CID 158306552) has the molecular formula C134H76N22O2S2 and a molecular weight of 2090.37 g/mol. Its IUPAC name is 12-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-oxa-4,12-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaene;12-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-oxa-4,7,12-triazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene;12-(2,6-dipyridin-2-yl-4-pyridinyl)-15-thia-4,7,12-triazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene;12-quinazolin-2-yl-15-thia-4,7,12-triazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene.

Molecular Properties

• Compound Name: 12-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-oxa-4,12-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaene;12-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-oxa-4,7,12-triazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene;12-(2,6-dipyridin-2-yl-4-pyridinyl)-15-thia-4,7,12-triazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene;12-quinazolin-2-yl-15-thia-4,7,12-triazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene
• PubChem CID: 158306552
• Molecular Formula: C134H76N22O2S2
• Molecular Weight: 2090.37 g/mol
• Exact Mass: 2088.60
• IUPAC Name: 12-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-oxa-4,12-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaene;12-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-oxa-4,7,12-triazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene;12-(2,6-dipyridin-2-yl-4-pyridinyl)-15-thia-4,7,12-triazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene;12-quinazolin-2-yl-15-thia-4,7,12-triazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene
• SMILES: c1ccc(-c2cc(-n3c4ccc5nccnc5c4c4ccc5c6ccccc6sc5c43)cc(-c3ccccn3)n2)nc1.c1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccc5cccnc5c4c4ccc5c6ccccc6oc5c43)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccc5nccnc5c4c4ccc5c6ccccc6oc5c43)n2)cc1.c1ccc2nc(-n3c4ccc5nccnc5c4c4ccc5c6ccccc6sc5c43)ncc2c1
• InChI: InChI=1S/C36H21N5O.C35H20N6O.C35H20N6S.C28H15N5S/c1-3-10-23(11-4-1)34-38-35(24-12-5-2-6-13-24)40-36(39-34)41-28-20-17-22-14-9-21-37-31(22)30(28)27-19-18-26-25-15-7-8-16-29(25)42-33(26)32(27)41;1-3-9-21(10-4-1)33-38-34(22-11-5-2-6-12-22)40-35(39-33)41-27-18-17-26-30(37-20-19-36-26)29(27)25-16-15-24-23-13-7-8-14-28(23)42-32(24)31(25)41;1-2-10-31-22(7-1)23-11-12-24-32-30(14-13-27-33(32)39-18-17-38-27)41(34(24)35(23)42-31)21-19-28(25-8-3-5-15-36-25)40-29(20-21)26-9-4-6-16-37-26;1-3-7-20-16(5-1)15-31-28(32-20)33-22-12-11-21-25(30-14-13-29-21)24(22)19-10-9-18-17-6-2-4-8-23(17)34-27(18)26(19)33/h1-21H;2*1-20H;1-15H
• InChIKey: GNDNBRNYSZPQIM-UHFFFAOYSA-N
• XLogP: 32.55
• TPSA: 278.02 Ų
• H-Bond Acceptors: 26
• Rotatable Bonds: 10
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2090.37
LogP ≤ 5	32.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of 12-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-oxa-4,12-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaene;12-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-oxa-4,7,12-triazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene;12-(2,6-dipyridin-2-yl-4-pyridinyl)-15-thia-4,7,12-triazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene;12-quinazolin-2-yl-15-thia-4,7,12-triazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene?

The IUPAC name of 12-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-oxa-4,12-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaene;12-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-oxa-4,7,12-triazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene;12-(2,6-dipyridin-2-yl-4-pyridinyl)-15-thia-4,7,12-triazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene;12-quinazolin-2-yl-15-thia-4,7,12-triazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene (CID 158306552) is 12-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-oxa-4,12-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaene;12-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-oxa-4,7,12-triazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene;12-(2,6-dipyridin-2-yl-4-pyridinyl)-15-thia-4,7,12-triazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene;12-quinazolin-2-yl-15-thia-4,7,12-triazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene.

What is the SMILES notation for 12-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-oxa-4,12-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaene;12-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-oxa-4,7,12-triazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene;12-(2,6-dipyridin-2-yl-4-pyridinyl)-15-thia-4,7,12-triazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene;12-quinazolin-2-yl-15-thia-4,7,12-triazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene?

The canonical SMILES for 12-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-oxa-4,12-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaene;12-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-oxa-4,7,12-triazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene;12-(2,6-dipyridin-2-yl-4-pyridinyl)-15-thia-4,7,12-triazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene;12-quinazolin-2-yl-15-thia-4,7,12-triazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene is c1ccc(-c2cc(-n3c4ccc5nccnc5c4c4ccc5c6ccccc6sc5c43)cc(-c3ccccn3)n2)nc1.c1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccc5cccnc5c4c4ccc5c6ccccc6oc5c43)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccc5nccnc5c4c4ccc5c6ccccc6oc5c43)n2)cc1.c1ccc2nc(-n3c4ccc5nccnc5c4c4ccc5c6ccccc6sc5c43)ncc2c1.

What is the InChIKey of 12-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-oxa-4,12-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaene;12-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-oxa-4,7,12-triazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene;12-(2,6-dipyridin-2-yl-4-pyridinyl)-15-thia-4,7,12-triazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene;12-quinazolin-2-yl-15-thia-4,7,12-triazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene?

The InChIKey is GNDNBRNYSZPQIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H21N5O.C35H20N6O.C35H20N6S.C28H15N5S/c1-3-10-23(11-4-1)34-38-35(24-12-5-2-6-13-24)40-36(39-34)41-28-20-17-22-14-9-21-37-31(22)30(28)27-19-18-26-25-15-7-8-16-29(25)42-33(26)32(27)41;1-3-9-21(10-4-1)33-38-34(22-11-5-2-6-12-22)40-35(39-33)41-27-18-17-26-30(37-20-19-36-26)29(27)25-16-15-24-23-13-7-8-14-28(23)42-32(24)31(25)41;1-2-10-31-22(7-1)23-11-12-24-32-30(14-13-27-33(32)39-18-17-38-27)41(34(24)35(23)42-31)21-19-28(25-8-3-5-15-36-25)40-29(20-21)26-9-4-6-16-37-26;1-3-7-20-16(5-1)15-31-28(32-20)33-22-12-11-21-25(30-14-13-29-21)24(22)19-10-9-18-17-6-2-4-8-23(17)34-27(18)26(19)33/h1-21H;2*1-20H;1-15H.

What are the key properties of 12-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-oxa-4,12-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaene;12-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-oxa-4,7,12-triazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene;12-(2,6-dipyridin-2-yl-4-pyridinyl)-15-thia-4,7,12-triazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene;12-quinazolin-2-yl-15-thia-4,7,12-triazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene?

12-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-oxa-4,12-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaene;12-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-oxa-4,7,12-triazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene;12-(2,6-dipyridin-2-yl-4-pyridinyl)-15-thia-4,7,12-triazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene;12-quinazolin-2-yl-15-thia-4,7,12-triazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene has a molecular weight of 2090.37 g/mol, XLogP of 32.55, 10 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-oxa-4,12-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaene;12-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-oxa-4,7,12-triazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene;12-(2,6-dipyridin-2-yl-4-pyridinyl)-15-thia-4,7,12-triazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene;12-quinazolin-2-yl-15-thia-4,7,12-triazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene is sourced from PubChem (CID 158306552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).