23-[4-(6,8-diphenyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)phenyl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene;23-phenanthro[9,10-b]pyrazin-10-yl-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene;4-phenyl-2-(23-thiahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-5-yl)quinazoline

C120H69N9S — CID 159885173

About 23-[4-(6,8-diphenyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)phenyl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene;23-phenanthro[9,10-b]pyrazin-10-yl-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene;4-phenyl-2-(23-thiahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-5-yl)quinazoline

23-[4-(6,8-diphenyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)phenyl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene;23-phenanthro[9,10-b]pyrazin-10-yl-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene;4-phenyl-2-(23-thiahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-5-yl)quinazoline (PubChem CID 159885173) has the molecular formula C120H69N9S and a molecular weight of 1669.00 g/mol. Its IUPAC name is 23-[4-(6,8-diphenyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)phenyl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene;23-phenanthro[9,10-b]pyrazin-10-yl-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene;4-phenyl-2-(23-thiahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-5-yl)quinazoline.

Molecular Properties

• Compound Name: 23-[4-(6,8-diphenyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)phenyl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene;23-phenanthro[9,10-b]pyrazin-10-yl-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene;4-phenyl-2-(23-thiahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-5-yl)quinazoline
• PubChem CID: 159885173
• Molecular Formula: C120H69N9S
• Molecular Weight: 1669.00 g/mol
• Exact Mass: 1667.54
• IUPAC Name: 23-[4-(6,8-diphenyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)phenyl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene;23-phenanthro[9,10-b]pyrazin-10-yl-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene;4-phenyl-2-(23-thiahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-5-yl)quinazoline
• SMILES: c1ccc(-c2cc(-c3ccccc3)c3nc(-c4ccc(-n5c6cccc7c6c6c8c(cccc8ccc65)-c5ccccc5-7)cc4)nn3c2)cc1.c1ccc(-c2nc(-c3cc4c5c(c3)sc3ccc6cccc(c6c35)-c3ccccc3-4)nc3ccccc23)cc1.c1ccc2c(c1)-c1cccc3ccc4c(c13)c1c-2cccc1n4-c1ccc2c(c1)c1ccccc1c1nccnc21
• InChI: InChI=1S/C46H28N4.C38H21N3.C36H20N2S/c1-3-11-29(12-4-1)33-27-39(30-13-5-2-6-14-30)46-47-45(48-49(46)28-33)32-21-24-34(25-22-32)50-40-20-10-19-38-36-17-8-7-16-35(36)37-18-9-15-31-23-26-41(50)44(42(31)37)43(38)40;1-2-9-25-24(8-1)27-12-5-7-22-15-18-33-36(34(22)27)35-28(25)13-6-14-32(35)41(33)23-16-17-30-31(21-23)26-10-3-4-11-29(26)37-38(30)40-20-19-39-37;1-2-9-22(10-3-1)35-27-14-6-7-16-29(27)37-36(38-35)23-19-28-25-13-5-4-12-24(25)26-15-8-11-21-17-18-30-34(32(21)26)33(28)31(20-23)39-30/h1-28H;1-21H;1-20H
• InChIKey: NUAQZHLUYVRYPC-UHFFFAOYSA-N
• XLogP: 31.59
• TPSA: 91.61 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1669.00
LogP ≤ 5	31.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 23-[4-(6,8-diphenyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)phenyl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene;23-phenanthro[9,10-b]pyrazin-10-yl-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene;4-phenyl-2-(23-thiahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-5-yl)quinazoline?

The IUPAC name of 23-[4-(6,8-diphenyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)phenyl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene;23-phenanthro[9,10-b]pyrazin-10-yl-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene;4-phenyl-2-(23-thiahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-5-yl)quinazoline (CID 159885173) is 23-[4-(6,8-diphenyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)phenyl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene;23-phenanthro[9,10-b]pyrazin-10-yl-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene;4-phenyl-2-(23-thiahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-5-yl)quinazoline.

What is the SMILES notation for 23-[4-(6,8-diphenyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)phenyl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene;23-phenanthro[9,10-b]pyrazin-10-yl-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene;4-phenyl-2-(23-thiahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-5-yl)quinazoline?

The canonical SMILES for 23-[4-(6,8-diphenyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)phenyl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene;23-phenanthro[9,10-b]pyrazin-10-yl-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene;4-phenyl-2-(23-thiahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-5-yl)quinazoline is c1ccc(-c2cc(-c3ccccc3)c3nc(-c4ccc(-n5c6cccc7c6c6c8c(cccc8ccc65)-c5ccccc5-7)cc4)nn3c2)cc1.c1ccc(-c2nc(-c3cc4c5c(c3)sc3ccc6cccc(c6c35)-c3ccccc3-4)nc3ccccc23)cc1.c1ccc2c(c1)-c1cccc3ccc4c(c13)c1c-2cccc1n4-c1ccc2c(c1)c1ccccc1c1nccnc21.

What is the InChIKey of 23-[4-(6,8-diphenyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)phenyl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene;23-phenanthro[9,10-b]pyrazin-10-yl-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene;4-phenyl-2-(23-thiahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-5-yl)quinazoline?

The InChIKey is NUAQZHLUYVRYPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N4.C38H21N3.C36H20N2S/c1-3-11-29(12-4-1)33-27-39(30-13-5-2-6-14-30)46-47-45(48-49(46)28-33)32-21-24-34(25-22-32)50-40-20-10-19-38-36-17-8-7-16-35(36)37-18-9-15-31-23-26-41(50)44(42(31)37)43(38)40;1-2-9-25-24(8-1)27-12-5-7-22-15-18-33-36(34(22)27)35-28(25)13-6-14-32(35)41(33)23-16-17-30-31(21-23)26-10-3-4-11-29(26)37-38(30)40-20-19-39-37;1-2-9-22(10-3-1)35-27-14-6-7-16-29(27)37-36(38-35)23-19-28-25-13-5-4-12-24(25)26-15-8-11-21-17-18-30-34(32(21)26)33(28)31(20-23)39-30/h1-28H;1-21H;1-20H.

What are the key properties of 23-[4-(6,8-diphenyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)phenyl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene;23-phenanthro[9,10-b]pyrazin-10-yl-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene;4-phenyl-2-(23-thiahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-5-yl)quinazoline?

23-[4-(6,8-diphenyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)phenyl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene;23-phenanthro[9,10-b]pyrazin-10-yl-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene;4-phenyl-2-(23-thiahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-5-yl)quinazoline has a molecular weight of 1669.00 g/mol, XLogP of 31.59, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 23-[4-(6,8-diphenyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)phenyl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene;23-phenanthro[9,10-b]pyrazin-10-yl-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene;4-phenyl-2-(23-thiahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-5-yl)quinazoline is sourced from PubChem (CID 159885173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).