3-(2,6-diphenyl-4-pyridinyl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene

C127H79N11S — CID 165028245

About 3-(2,6-diphenyl-4-pyridinyl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene

3-(2,6-diphenyl-4-pyridinyl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene (PubChem CID 165028245) has the molecular formula C127H79N11S and a molecular weight of 1791.17 g/mol. Its IUPAC name is 3-(2,6-diphenyl-4-pyridinyl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 3-(2,6-diphenyl-4-pyridinyl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
• PubChem CID: 165028245
• Molecular Formula: C127H79N11S
• Molecular Weight: 1791.17 g/mol
• Exact Mass: 1789.62
• IUPAC Name: 3-(2,6-diphenyl-4-pyridinyl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
• SMILES: c1ccc(-c2cc(-n3c4ccccc4c4c5ccccc5c5ccc6ccccc6c5c43)cc(-c3ccccc3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4nc5ccccc5c5c4ccc4c5c5ccccc5n4-c4ccccc4)cc3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4nc5ccccc5c5c4ccc4sc6ccccc6c45)cc3)n2)cc1
• InChI: InChI=1S/C46H29N5.C41H26N2.C40H24N4S/c1-4-14-31(15-5-1)44-48-45(32-16-6-2-7-17-32)50-46(49-44)33-26-24-30(25-27-33)43-37-28-29-40-42(41(37)35-20-10-12-22-38(35)47-43)36-21-11-13-23-39(36)51(40)34-18-8-3-9-19-34;1-3-14-28(15-4-1)36-25-30(26-37(42-36)29-16-5-2-6-17-29)43-38-22-12-11-21-35(38)40-33-20-10-9-19-32(33)34-24-23-27-13-7-8-18-31(27)39(34)41(40)43;1-3-11-26(12-4-1)38-42-39(27-13-5-2-6-14-27)44-40(43-38)28-21-19-25(20-22-28)37-31-23-24-34-36(30-16-8-10-18-33(30)45-34)35(31)29-15-7-9-17-32(29)41-37/h1-29H;1-26H;1-24H
• InChIKey: MFRRKTFFNRFCLT-UHFFFAOYSA-N
• XLogP: 32.92
• TPSA: 125.87 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1791.17
LogP ≤ 5	32.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-diphenyl-4-pyridinyl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene?

The IUPAC name of 3-(2,6-diphenyl-4-pyridinyl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene (CID 165028245) is 3-(2,6-diphenyl-4-pyridinyl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene.

What is the SMILES notation for 3-(2,6-diphenyl-4-pyridinyl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene?

The canonical SMILES for 3-(2,6-diphenyl-4-pyridinyl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene is c1ccc(-c2cc(-n3c4ccccc4c4c5ccccc5c5ccc6ccccc6c5c43)cc(-c3ccccc3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4nc5ccccc5c5c4ccc4c5c5ccccc5n4-c4ccccc4)cc3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4nc5ccccc5c5c4ccc4sc6ccccc6c45)cc3)n2)cc1.

What is the InChIKey of 3-(2,6-diphenyl-4-pyridinyl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene?

The InChIKey is MFRRKTFFNRFCLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29N5.C41H26N2.C40H24N4S/c1-4-14-31(15-5-1)44-48-45(32-16-6-2-7-17-32)50-46(49-44)33-26-24-30(25-27-33)43-37-28-29-40-42(41(37)35-20-10-12-22-38(35)47-43)36-21-11-13-23-39(36)51(40)34-18-8-3-9-19-34;1-3-14-28(15-4-1)36-25-30(26-37(42-36)29-16-5-2-6-17-29)43-38-22-12-11-21-35(38)40-33-20-10-9-19-32(33)34-24-23-27-13-7-8-18-31(27)39(34)41(40)43;1-3-11-26(12-4-1)38-42-39(27-13-5-2-6-14-27)44-40(43-38)28-21-19-25(20-22-28)37-31-23-24-34-36(30-16-8-10-18-33(30)45-34)35(31)29-15-7-9-17-32(29)41-37/h1-29H;1-26H;1-24H.

What are the key properties of 3-(2,6-diphenyl-4-pyridinyl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene?

3-(2,6-diphenyl-4-pyridinyl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene has a molecular weight of 1791.17 g/mol, XLogP of 32.92, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,6-diphenyl-4-pyridinyl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene;14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-phenyl-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-thia-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene is sourced from PubChem (CID 165028245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).