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

C46H26N8 — CID 89308911

About 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-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 (PubChem CID 89308911) has the molecular formula C46H26N8 and a molecular weight of 690.77 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 89308911
• Molecular Formula: C46H26N8
• Molecular Weight: 690.77 g/mol
• Exact Mass: 690.23
• IUPAC Name: 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
• SMILES: c1cc(-c2ccncc2)nc(-n2c3cccnc3c3c4ccc5cc6c(c7ccc(cc32)c4c57)c2ncccc2n6-c2cccc(-c3ccncc3)n2)c1
• InChI: InChI=1S/C46H26N8/c1-5-33(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/h1-26H
• InChIKey: RXBWLUNROZBWJO-UHFFFAOYSA-N
• XLogP: 10.48
• TPSA: 87.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.77
LogP ≤ 5	10.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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(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?

The IUPAC name of 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 (CID 89308911) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is c1cc(-c2ccncc2)nc(-n2c3cccnc3c3c4ccc5cc6c(c7ccc(cc32)c4c57)c2ncccc2n6-c2cccc(-c3ccncc3)n2)c1.

What is the InChIKey of 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?

The InChIKey is RXBWLUNROZBWJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H26N8/c1-5-33(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/h1-26H.

What are the key properties of 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-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 has a molecular weight of 690.77 g/mol, XLogP of 10.48, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 89308911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).