5,10-bis(4,6-dipyridin-2-yl-2-pyridinyl)-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8,10,12(22),13,15,17(23),18,20-undecaene

C52H31N7 — CID 164839242

About 5,10-bis(4,6-dipyridin-2-yl-2-pyridinyl)-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8,10,12(22),13,15,17(23),18,20-undecaene

5,10-bis(4,6-dipyridin-2-yl-2-pyridinyl)-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8,10,12(22),13,15,17(23),18,20-undecaene (PubChem CID 164839242) has the molecular formula C52H31N7 and a molecular weight of 753.87 g/mol. Its IUPAC name is 5,10-bis(4,6-dipyridin-2-yl-2-pyridinyl)-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8,10,12(22),13,15,17(23),18,20-undecaene.

Molecular Properties

• Compound Name: 5,10-bis(4,6-dipyridin-2-yl-2-pyridinyl)-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8,10,12(22),13,15,17(23),18,20-undecaene
• PubChem CID: 164839242
• Molecular Formula: C52H31N7
• Molecular Weight: 753.87 g/mol
• Exact Mass: 753.26
• IUPAC Name: 5,10-bis(4,6-dipyridin-2-yl-2-pyridinyl)-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8,10,12(22),13,15,17(23),18,20-undecaene
• SMILES: c1ccc(-c2cc(-c3ccc4c(c3)c3cc(-c5cc(-c6ccccn6)cc(-c6ccccn6)n5)cc5c6cccc7cccc(c76)n4c53)nc(-c3ccccn3)c2)nc1
• InChI: InChI=1S/C52H31N7/c1-5-21-53-41(14-1)35-28-45(57-47(30-35)43-16-3-7-23-55-43)33-19-20-49-38(25-33)40-27-34(26-39-37-13-9-11-32-12-10-18-50(51(32)37)59(49)52(39)40)46-29-36(42-15-2-6-22-54-42)31-48(58-46)44-17-4-8-24-56-44/h1-31H
• InChIKey: XJGJHOYCHUKDMY-UHFFFAOYSA-N
• XLogP: 12.36
• TPSA: 81.75 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.87
LogP ≤ 5	12.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5,10-bis(4,6-dipyridin-2-yl-2-pyridinyl)-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8,10,12(22),13,15,17(23),18,20-undecaene?

The IUPAC name of 5,10-bis(4,6-dipyridin-2-yl-2-pyridinyl)-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8,10,12(22),13,15,17(23),18,20-undecaene (CID 164839242) is 5,10-bis(4,6-dipyridin-2-yl-2-pyridinyl)-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8,10,12(22),13,15,17(23),18,20-undecaene.

What is the SMILES notation for 5,10-bis(4,6-dipyridin-2-yl-2-pyridinyl)-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8,10,12(22),13,15,17(23),18,20-undecaene?

The canonical SMILES for 5,10-bis(4,6-dipyridin-2-yl-2-pyridinyl)-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8,10,12(22),13,15,17(23),18,20-undecaene is c1ccc(-c2cc(-c3ccc4c(c3)c3cc(-c5cc(-c6ccccn6)cc(-c6ccccn6)n5)cc5c6cccc7cccc(c76)n4c53)nc(-c3ccccn3)c2)nc1.

What is the InChIKey of 5,10-bis(4,6-dipyridin-2-yl-2-pyridinyl)-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8,10,12(22),13,15,17(23),18,20-undecaene?

The InChIKey is XJGJHOYCHUKDMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H31N7/c1-5-21-53-41(14-1)35-28-45(57-47(30-35)43-16-3-7-23-55-43)33-19-20-49-38(25-33)40-27-34(26-39-37-13-9-11-32-12-10-18-50(51(32)37)59(49)52(39)40)46-29-36(42-15-2-6-22-54-42)31-48(58-46)44-17-4-8-24-56-44/h1-31H.

What are the key properties of 5,10-bis(4,6-dipyridin-2-yl-2-pyridinyl)-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8,10,12(22),13,15,17(23),18,20-undecaene?

5,10-bis(4,6-dipyridin-2-yl-2-pyridinyl)-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8,10,12(22),13,15,17(23),18,20-undecaene has a molecular weight of 753.87 g/mol, XLogP of 12.36, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5,10-bis(4,6-dipyridin-2-yl-2-pyridinyl)-1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2(7),3,5,8,10,12(22),13,15,17(23),18,20-undecaene is sourced from PubChem (CID 164839242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).