9,23-bis(3-pyridin-4-ylphenyl)-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene;9,23-bis(6-pyridin-4-yl-2-pyridinyl)-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene;9,23-dipyridin-4-yl-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene

C130H74N20 — CID 158853390

About 9,23-bis(3-pyridin-4-ylphenyl)-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene;9,23-bis(6-pyridin-4-yl-2-pyridinyl)-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene;9,23-dipyridin-4-yl-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene

9,23-bis(3-pyridin-4-ylphenyl)-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene;9,23-bis(6-pyridin-4-yl-2-pyridinyl)-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene;9,23-dipyridin-4-yl-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene (PubChem CID 158853390) has the molecular formula C130H74N20 and a molecular weight of 1916.16 g/mol. Its IUPAC name is 9,23-bis(3-pyridin-4-ylphenyl)-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene;9,23-bis(6-pyridin-4-yl-2-pyridinyl)-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene;9,23-dipyridin-4-yl-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene.

Molecular Properties

• Compound Name: 9,23-bis(3-pyridin-4-ylphenyl)-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene;9,23-bis(6-pyridin-4-yl-2-pyridinyl)-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene;9,23-dipyridin-4-yl-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene
• PubChem CID: 158853390
• Molecular Formula: C130H74N20
• Molecular Weight: 1916.16 g/mol
• Exact Mass: 1914.64
• IUPAC Name: 9,23-bis(3-pyridin-4-ylphenyl)-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene;9,23-bis(6-pyridin-4-yl-2-pyridinyl)-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene;9,23-dipyridin-4-yl-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene
• SMILES: c1cc(-c2ccncc2)cc(-n2c3cccnc3c3c4ccc5cc6c(c7ccc(cc32)c4c57)c2ncccc2n6-c2cccc(-c3ccncc3)c2)c1.c1cc(-c2ccncc2)nc(-n2c3cccnc3c3c4ccc5cc6c(c7ccc(cc32)c4c57)c2ncccc2n6-c2cccc(-c3ccncc3)n2)c1.c1cnc2c3c4ccc5cc6c(c7ccc(cc3n(-c3ccncc3)c2c1)c4c57)c1ncccc1n6-c1ccncc1
• InChI: InChI=1S/C48H28N6.C46H26N8.C36H20N6/c1-5-31(29-15-21-49-22-16-29)25-35(7-1)53-39-9-3-19-51-47(39)45-37-13-12-34-28-42-46(38-14-11-33(27-41(45)53)43(37)44(34)38)48-40(10-4-20-52-48)54(42)36-8-2-6-32(26-36)30-17-23-50-24-18-30;1-5-33(27-15-21-47-22-16-27)51-39(9-1)53-35-7-3-19-49-45(35)43-31-13-12-30-26-38-44(32-14-11-29(25-37(43)53)41(31)42(30)32)46-36(8-4-20-50-46)54(38)40-10-2-6-34(52-40)28-17-23-48-24-18-28;1-3-27-35(39-13-1)33-25-7-5-22-20-30-34(36-28(4-2-14-40-36)42(30)24-11-17-38-18-12-24)26-8-6-21(31(25)32(22)26)19-29(33)41(27)23-9-15-37-16-10-23/h1-28H;1-26H;1-20H
• InChIKey: IZSXOXXPWUMDAU-UHFFFAOYSA-N
• XLogP: 30.53
• TPSA: 210.04 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 10
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1916.16
LogP ≤ 5	30.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9,23-bis(3-pyridin-4-ylphenyl)-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene;9,23-bis(6-pyridin-4-yl-2-pyridinyl)-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene;9,23-dipyridin-4-yl-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene?

The IUPAC name of 9,23-bis(3-pyridin-4-ylphenyl)-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene;9,23-bis(6-pyridin-4-yl-2-pyridinyl)-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene;9,23-dipyridin-4-yl-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene (CID 158853390) is 9,23-bis(3-pyridin-4-ylphenyl)-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene;9,23-bis(6-pyridin-4-yl-2-pyridinyl)-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene;9,23-dipyridin-4-yl-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene.

What is the SMILES notation for 9,23-bis(3-pyridin-4-ylphenyl)-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene;9,23-bis(6-pyridin-4-yl-2-pyridinyl)-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene;9,23-dipyridin-4-yl-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene?

The canonical SMILES for 9,23-bis(3-pyridin-4-ylphenyl)-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene;9,23-bis(6-pyridin-4-yl-2-pyridinyl)-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene;9,23-dipyridin-4-yl-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene is c1cc(-c2ccncc2)cc(-n2c3cccnc3c3c4ccc5cc6c(c7ccc(cc32)c4c57)c2ncccc2n6-c2cccc(-c3ccncc3)c2)c1.c1cc(-c2ccncc2)nc(-n2c3cccnc3c3c4ccc5cc6c(c7ccc(cc32)c4c57)c2ncccc2n6-c2cccc(-c3ccncc3)n2)c1.c1cnc2c3c4ccc5cc6c(c7ccc(cc3n(-c3ccncc3)c2c1)c4c57)c1ncccc1n6-c1ccncc1.

What is the InChIKey of 9,23-bis(3-pyridin-4-ylphenyl)-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene;9,23-bis(6-pyridin-4-yl-2-pyridinyl)-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene;9,23-dipyridin-4-yl-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene?

The InChIKey is IZSXOXXPWUMDAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28N6.C46H26N8.C36H20N6/c1-5-31(29-15-21-49-22-16-29)25-35(7-1)53-39-9-3-19-51-47(39)45-37-13-12-34-28-42-46(38-14-11-33(27-41(45)53)43(37)44(34)38)48-40(10-4-20-52-48)54(42)36-8-2-6-32(26-36)30-17-23-50-24-18-30;1-5-33(27-15-21-47-22-16-27)51-39(9-1)53-35-7-3-19-49-45(35)43-31-13-12-30-26-38-44(32-14-11-29(25-37(43)53)41(31)42(30)32)46-36(8-4-20-50-46)54(38)40-10-2-6-34(52-40)28-17-23-48-24-18-28;1-3-27-35(39-13-1)33-25-7-5-22-20-30-34(36-28(4-2-14-40-36)42(30)24-11-17-38-18-12-24)26-8-6-21(31(25)32(22)26)19-29(33)41(27)23-9-15-37-16-10-23/h1-28H;1-26H;1-20H.

What are the key properties of 9,23-bis(3-pyridin-4-ylphenyl)-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene;9,23-bis(6-pyridin-4-yl-2-pyridinyl)-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene;9,23-dipyridin-4-yl-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene?

9,23-bis(3-pyridin-4-ylphenyl)-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene;9,23-bis(6-pyridin-4-yl-2-pyridinyl)-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene;9,23-dipyridin-4-yl-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene has a molecular weight of 1916.16 g/mol, XLogP of 30.53, 10 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 9,23-bis(3-pyridin-4-ylphenyl)-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene;9,23-bis(6-pyridin-4-yl-2-pyridinyl)-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene;9,23-dipyridin-4-yl-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene is sourced from PubChem (CID 158853390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).