12-[4-(3,5-dipyridin-3-ylphenyl)phenyl]-13-azahexacyclo[12.12.0.02,11.05,10.015,20.021,26]hexacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23,25-tridecaene

C47H29N3 — CID 129265762

About 12-[4-(3,5-dipyridin-3-ylphenyl)phenyl]-13-azahexacyclo[12.12.0.02,11.05,10.015,20.021,26]hexacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23,25-tridecaene

12-[4-(3,5-dipyridin-3-ylphenyl)phenyl]-13-azahexacyclo[12.12.0.02,11.05,10.015,20.021,26]hexacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23,25-tridecaene (PubChem CID 129265762) has the molecular formula C47H29N3 and a molecular weight of 635.77 g/mol. Its IUPAC name is 12-[4-(3,5-dipyridin-3-ylphenyl)phenyl]-13-azahexacyclo[12.12.0.02,11.05,10.015,20.021,26]hexacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23,25-tridecaene.

Molecular Properties

• Compound Name: 12-[4-(3,5-dipyridin-3-ylphenyl)phenyl]-13-azahexacyclo[12.12.0.02,11.05,10.015,20.021,26]hexacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23,25-tridecaene
• PubChem CID: 129265762
• Molecular Formula: C47H29N3
• Molecular Weight: 635.77 g/mol
• Exact Mass: 635.24
• IUPAC Name: 12-[4-(3,5-dipyridin-3-ylphenyl)phenyl]-13-azahexacyclo[12.12.0.02,11.05,10.015,20.021,26]hexacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23,25-tridecaene
• SMILES: c1cncc(-c2cc(-c3ccc(-c4nc5c6ccccc6c6ccccc6c5c5ccc6ccccc6c45)cc3)cc(-c3cccnc3)c2)c1
• InChI: InChI=1S/C47H29N3/c1-2-12-38-31(9-1)21-22-43-44(38)46(50-47-42-16-6-4-14-40(42)39-13-3-5-15-41(39)45(43)47)32-19-17-30(18-20-32)35-25-36(33-10-7-23-48-28-33)27-37(26-35)34-11-8-24-49-29-34/h1-29H
• InChIKey: RPHUZVAJWSHPOS-UHFFFAOYSA-N
• XLogP: 12.31
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.77
LogP ≤ 5	12.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-[4-(3,5-dipyridin-3-ylphenyl)phenyl]-13-azahexacyclo[12.12.0.02,11.05,10.015,20.021,26]hexacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23,25-tridecaene?

The IUPAC name of 12-[4-(3,5-dipyridin-3-ylphenyl)phenyl]-13-azahexacyclo[12.12.0.02,11.05,10.015,20.021,26]hexacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23,25-tridecaene (CID 129265762) is 12-[4-(3,5-dipyridin-3-ylphenyl)phenyl]-13-azahexacyclo[12.12.0.02,11.05,10.015,20.021,26]hexacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23,25-tridecaene.

What is the SMILES notation for 12-[4-(3,5-dipyridin-3-ylphenyl)phenyl]-13-azahexacyclo[12.12.0.02,11.05,10.015,20.021,26]hexacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23,25-tridecaene?

The canonical SMILES for 12-[4-(3,5-dipyridin-3-ylphenyl)phenyl]-13-azahexacyclo[12.12.0.02,11.05,10.015,20.021,26]hexacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23,25-tridecaene is c1cncc(-c2cc(-c3ccc(-c4nc5c6ccccc6c6ccccc6c5c5ccc6ccccc6c45)cc3)cc(-c3cccnc3)c2)c1.

What is the InChIKey of 12-[4-(3,5-dipyridin-3-ylphenyl)phenyl]-13-azahexacyclo[12.12.0.02,11.05,10.015,20.021,26]hexacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23,25-tridecaene?

The InChIKey is RPHUZVAJWSHPOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29N3/c1-2-12-38-31(9-1)21-22-43-44(38)46(50-47-42-16-6-4-14-40(42)39-13-3-5-15-41(39)45(43)47)32-19-17-30(18-20-32)35-25-36(33-10-7-23-48-28-33)27-37(26-35)34-11-8-24-49-29-34/h1-29H.

What are the key properties of 12-[4-(3,5-dipyridin-3-ylphenyl)phenyl]-13-azahexacyclo[12.12.0.02,11.05,10.015,20.021,26]hexacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23,25-tridecaene?

12-[4-(3,5-dipyridin-3-ylphenyl)phenyl]-13-azahexacyclo[12.12.0.02,11.05,10.015,20.021,26]hexacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23,25-tridecaene has a molecular weight of 635.77 g/mol, XLogP of 12.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[4-(3,5-dipyridin-3-ylphenyl)phenyl]-13-azahexacyclo[12.12.0.02,11.05,10.015,20.021,26]hexacosa-1(14),2(11),3,5,7,9,12,15,17,19,21,23,25-tridecaene is sourced from PubChem (CID 129265762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).