2,4-diphenyl-6-[6-(17-thiahexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),18,20,22-dodecaen-6-yl)-3-pyridinyl]-1,3,5-triazine;2,4-diphenyl-6-[6-(23-thiahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaen-6-yl)-3-pyridinyl]-1,3,5-triazine;2-(9-oxahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaen-21-yl)-3-phenylquinoxaline

C126H74N10OS2 — CID 165098359

About 2,4-diphenyl-6-[6-(17-thiahexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),18,20,22-dodecaen-6-yl)-3-pyridinyl]-1,3,5-triazine;2,4-diphenyl-6-[6-(23-thiahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaen-6-yl)-3-pyridinyl]-1,3,5-triazine;2-(9-oxahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaen-21-yl)-3-phenylquinoxaline

2,4-diphenyl-6-[6-(17-thiahexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),18,20,22-dodecaen-6-yl)-3-pyridinyl]-1,3,5-triazine;2,4-diphenyl-6-[6-(23-thiahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaen-6-yl)-3-pyridinyl]-1,3,5-triazine;2-(9-oxahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaen-21-yl)-3-phenylquinoxaline (PubChem CID 165098359) has the molecular formula C126H74N10OS2 and a molecular weight of 1808.18 g/mol. Its IUPAC name is 2,4-diphenyl-6-[6-(17-thiahexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),18,20,22-dodecaen-6-yl)-3-pyridinyl]-1,3,5-triazine;2,4-diphenyl-6-[6-(23-thiahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaen-6-yl)-3-pyridinyl]-1,3,5-triazine;2-(9-oxahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaen-21-yl)-3-phenylquinoxaline.

Molecular Properties

• Compound Name: 2,4-diphenyl-6-[6-(17-thiahexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),18,20,22-dodecaen-6-yl)-3-pyridinyl]-1,3,5-triazine;2,4-diphenyl-6-[6-(23-thiahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaen-6-yl)-3-pyridinyl]-1,3,5-triazine;2-(9-oxahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaen-21-yl)-3-phenylquinoxaline
• PubChem CID: 165098359
• Molecular Formula: C126H74N10OS2
• Molecular Weight: 1808.18 g/mol
• Exact Mass: 1806.55
• IUPAC Name: 2,4-diphenyl-6-[6-(17-thiahexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),18,20,22-dodecaen-6-yl)-3-pyridinyl]-1,3,5-triazine;2,4-diphenyl-6-[6-(23-thiahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaen-6-yl)-3-pyridinyl]-1,3,5-triazine;2-(9-oxahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaen-21-yl)-3-phenylquinoxaline
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc5c(ccc6ccc7cc8c(cc7c65)sc5ccccc58)c4)nc3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc5c(ccc6ccc7cc8sc9ccccc9c8cc7c65)c4)nc3)n2)cc1.c1ccc(-c2nc3ccccc3nc2-c2ccc3c(ccc4c3c3ccccc3c3oc5ccccc5c43)c2)cc1
• InChI: InChI=1S/2C44H26N4S.C38H22N2O/c1-3-9-28(10-4-1)42-46-43(29-11-5-2-6-12-29)48-44(47-42)33-20-22-38(45-26-33)32-19-21-34-30(23-32)17-15-27-16-18-31-24-40-37(25-36(31)41(27)34)35-13-7-8-14-39(35)49-40;1-3-9-28(10-4-1)42-46-43(29-11-5-2-6-12-29)48-44(47-42)33-20-22-38(45-26-33)32-19-21-34-30(23-32)17-15-27-16-18-31-24-37-35-13-7-8-14-39(35)49-40(37)25-36(31)41(27)34;1-2-10-23(11-3-1)36-37(40-32-16-8-7-15-31(32)39-36)25-19-20-26-24(22-25)18-21-30-34(26)27-12-4-5-13-28(27)38-35(30)29-14-6-9-17-33(29)41-38/h2*1-26H;1-22H
• InChIKey: XXACLYVHMCWJMO-UHFFFAOYSA-N
• XLogP: 33.85
• TPSA: 142.04 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1808.18
LogP ≤ 5	33.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,4-diphenyl-6-[6-(17-thiahexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),18,20,22-dodecaen-6-yl)-3-pyridinyl]-1,3,5-triazine;2,4-diphenyl-6-[6-(23-thiahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaen-6-yl)-3-pyridinyl]-1,3,5-triazine;2-(9-oxahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaen-21-yl)-3-phenylquinoxaline?

The IUPAC name of 2,4-diphenyl-6-[6-(17-thiahexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),18,20,22-dodecaen-6-yl)-3-pyridinyl]-1,3,5-triazine;2,4-diphenyl-6-[6-(23-thiahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaen-6-yl)-3-pyridinyl]-1,3,5-triazine;2-(9-oxahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaen-21-yl)-3-phenylquinoxaline (CID 165098359) is 2,4-diphenyl-6-[6-(17-thiahexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),18,20,22-dodecaen-6-yl)-3-pyridinyl]-1,3,5-triazine;2,4-diphenyl-6-[6-(23-thiahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaen-6-yl)-3-pyridinyl]-1,3,5-triazine;2-(9-oxahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaen-21-yl)-3-phenylquinoxaline.

What is the SMILES notation for 2,4-diphenyl-6-[6-(17-thiahexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),18,20,22-dodecaen-6-yl)-3-pyridinyl]-1,3,5-triazine;2,4-diphenyl-6-[6-(23-thiahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaen-6-yl)-3-pyridinyl]-1,3,5-triazine;2-(9-oxahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaen-21-yl)-3-phenylquinoxaline?

The canonical SMILES for 2,4-diphenyl-6-[6-(17-thiahexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),18,20,22-dodecaen-6-yl)-3-pyridinyl]-1,3,5-triazine;2,4-diphenyl-6-[6-(23-thiahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaen-6-yl)-3-pyridinyl]-1,3,5-triazine;2-(9-oxahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaen-21-yl)-3-phenylquinoxaline is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc5c(ccc6ccc7cc8c(cc7c65)sc5ccccc58)c4)nc3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc5c(ccc6ccc7cc8sc9ccccc9c8cc7c65)c4)nc3)n2)cc1.c1ccc(-c2nc3ccccc3nc2-c2ccc3c(ccc4c3c3ccccc3c3oc5ccccc5c43)c2)cc1.

What is the InChIKey of 2,4-diphenyl-6-[6-(17-thiahexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),18,20,22-dodecaen-6-yl)-3-pyridinyl]-1,3,5-triazine;2,4-diphenyl-6-[6-(23-thiahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaen-6-yl)-3-pyridinyl]-1,3,5-triazine;2-(9-oxahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaen-21-yl)-3-phenylquinoxaline?

The InChIKey is XXACLYVHMCWJMO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C44H26N4S.C38H22N2O/c1-3-9-28(10-4-1)42-46-43(29-11-5-2-6-12-29)48-44(47-42)33-20-22-38(45-26-33)32-19-21-34-30(23-32)17-15-27-16-18-31-24-40-37(25-36(31)41(27)34)35-13-7-8-14-39(35)49-40;1-3-9-28(10-4-1)42-46-43(29-11-5-2-6-12-29)48-44(47-42)33-20-22-38(45-26-33)32-19-21-34-30(23-32)17-15-27-16-18-31-24-37-35-13-7-8-14-39(35)49-40(37)25-36(31)41(27)34;1-2-10-23(11-3-1)36-37(40-32-16-8-7-15-31(32)39-36)25-19-20-26-24(22-25)18-21-30-34(26)27-12-4-5-13-28(27)38-35(30)29-14-6-9-17-33(29)41-38/h2*1-26H;1-22H.

What are the key properties of 2,4-diphenyl-6-[6-(17-thiahexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),18,20,22-dodecaen-6-yl)-3-pyridinyl]-1,3,5-triazine;2,4-diphenyl-6-[6-(23-thiahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaen-6-yl)-3-pyridinyl]-1,3,5-triazine;2-(9-oxahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaen-21-yl)-3-phenylquinoxaline?

2,4-diphenyl-6-[6-(17-thiahexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),18,20,22-dodecaen-6-yl)-3-pyridinyl]-1,3,5-triazine;2,4-diphenyl-6-[6-(23-thiahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaen-6-yl)-3-pyridinyl]-1,3,5-triazine;2-(9-oxahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaen-21-yl)-3-phenylquinoxaline has a molecular weight of 1808.18 g/mol, XLogP of 33.85, 10 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-diphenyl-6-[6-(17-thiahexacyclo[12.11.0.02,11.03,8.016,24.018,23]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),18,20,22-dodecaen-6-yl)-3-pyridinyl]-1,3,5-triazine;2,4-diphenyl-6-[6-(23-thiahexacyclo[12.11.0.02,11.03,8.016,24.017,22]pentacosa-1(25),2(11),3(8),4,6,9,12,14,16(24),17,19,21-dodecaen-6-yl)-3-pyridinyl]-1,3,5-triazine;2-(9-oxahexacyclo[15.8.0.02,10.03,8.011,16.018,23]pentacosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21,24-dodecaen-21-yl)-3-phenylquinoxaline is sourced from PubChem (CID 165098359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).