12-(4-phenyl-2-pyridinyl)-1,12,15-triazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17,19,21,23,25,27-tridecaene

C36H22N4 — CID 118331044

About 12-(4-phenyl-2-pyridinyl)-1,12,15-triazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17,19,21,23,25,27-tridecaene

12-(4-phenyl-2-pyridinyl)-1,12,15-triazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17,19,21,23,25,27-tridecaene (PubChem CID 118331044) has the molecular formula C36H22N4 and a molecular weight of 510.60 g/mol. Its IUPAC name is 12-(4-phenyl-2-pyridinyl)-1,12,15-triazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17,19,21,23,25,27-tridecaene.

Molecular Properties

• Compound Name: 12-(4-phenyl-2-pyridinyl)-1,12,15-triazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17,19,21,23,25,27-tridecaene
• PubChem CID: 118331044
• Molecular Formula: C36H22N4
• Molecular Weight: 510.60 g/mol
• Exact Mass: 510.18
• IUPAC Name: 12-(4-phenyl-2-pyridinyl)-1,12,15-triazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17,19,21,23,25,27-tridecaene
• SMILES: c1ccc(-c2ccnc(-n3c4ccccc4c4ccc5c(nc6c7ccccc7c7ccccc7n56)c43)c2)cc1
• InChI: InChI=1S/C36H22N4/c1-2-10-23(11-3-1)24-20-21-37-33(22-24)40-31-17-9-7-14-27(31)28-18-19-32-34(35(28)40)38-36-29-15-5-4-12-25(29)26-13-6-8-16-30(26)39(32)36/h1-22H
• InChIKey: FSQSFSBQWWLDCT-UHFFFAOYSA-N
• XLogP: 8.95
• TPSA: 35.12 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.60
LogP ≤ 5	8.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-phenyl-2-pyridinyl)-1,12,15-triazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17,19,21,23,25,27-tridecaene?

The IUPAC name of 12-(4-phenyl-2-pyridinyl)-1,12,15-triazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17,19,21,23,25,27-tridecaene (CID 118331044) is 12-(4-phenyl-2-pyridinyl)-1,12,15-triazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17,19,21,23,25,27-tridecaene.

What is the SMILES notation for 12-(4-phenyl-2-pyridinyl)-1,12,15-triazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17,19,21,23,25,27-tridecaene?

The canonical SMILES for 12-(4-phenyl-2-pyridinyl)-1,12,15-triazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17,19,21,23,25,27-tridecaene is c1ccc(-c2ccnc(-n3c4ccccc4c4ccc5c(nc6c7ccccc7c7ccccc7n56)c43)c2)cc1.

What is the InChIKey of 12-(4-phenyl-2-pyridinyl)-1,12,15-triazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17,19,21,23,25,27-tridecaene?

The InChIKey is FSQSFSBQWWLDCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22N4/c1-2-10-23(11-3-1)24-20-21-37-33(22-24)40-31-17-9-7-14-27(31)28-18-19-32-34(35(28)40)38-36-29-15-5-4-12-25(29)26-13-6-8-16-30(26)39(32)36/h1-22H.

What are the key properties of 12-(4-phenyl-2-pyridinyl)-1,12,15-triazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17,19,21,23,25,27-tridecaene?

12-(4-phenyl-2-pyridinyl)-1,12,15-triazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17,19,21,23,25,27-tridecaene has a molecular weight of 510.60 g/mol, XLogP of 8.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(4-phenyl-2-pyridinyl)-1,12,15-triazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17,19,21,23,25,27-tridecaene is sourced from PubChem (CID 118331044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).