5-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,5,15-triazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2(14),3,6,8,10,12,15,17,19,21,23,25,27-tridecaene

C40H24N6 — CID 118331087

About 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,5,15-triazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2(14),3,6,8,10,12,15,17,19,21,23,25,27-tridecaene

5-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,5,15-triazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2(14),3,6,8,10,12,15,17,19,21,23,25,27-tridecaene (PubChem CID 118331087) has the molecular formula C40H24N6 and a molecular weight of 588.67 g/mol. Its IUPAC name is 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,5,15-triazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2(14),3,6,8,10,12,15,17,19,21,23,25,27-tridecaene.

Molecular Properties

• Compound Name: 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,5,15-triazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2(14),3,6,8,10,12,15,17,19,21,23,25,27-tridecaene
• PubChem CID: 118331087
• Molecular Formula: C40H24N6
• Molecular Weight: 588.67 g/mol
• Exact Mass: 588.21
• IUPAC Name: 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,5,15-triazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2(14),3,6,8,10,12,15,17,19,21,23,25,27-tridecaene
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4cc5nc6c7ccccc7c7ccccc7n6c5cc43)n2)cc1
• InChI: InChI=1S/C40H24N6/c1-3-13-25(14-4-1)37-42-38(26-15-5-2-6-16-26)44-40(43-37)46-34-22-12-10-19-29(34)31-23-32-36(24-35(31)46)45-33-21-11-9-18-28(33)27-17-7-8-20-30(27)39(45)41-32/h1-24H
• InChIKey: MOTNGYDRYINNGW-UHFFFAOYSA-N
• XLogP: 9.41
• TPSA: 60.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.67
LogP ≤ 5	9.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,5,15-triazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2(14),3,6,8,10,12,15,17,19,21,23,25,27-tridecaene?

The IUPAC name of 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,5,15-triazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2(14),3,6,8,10,12,15,17,19,21,23,25,27-tridecaene (CID 118331087) is 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,5,15-triazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2(14),3,6,8,10,12,15,17,19,21,23,25,27-tridecaene.

What is the SMILES notation for 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,5,15-triazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2(14),3,6,8,10,12,15,17,19,21,23,25,27-tridecaene?

The canonical SMILES for 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,5,15-triazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2(14),3,6,8,10,12,15,17,19,21,23,25,27-tridecaene is c1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4cc5nc6c7ccccc7c7ccccc7n6c5cc43)n2)cc1.

What is the InChIKey of 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,5,15-triazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2(14),3,6,8,10,12,15,17,19,21,23,25,27-tridecaene?

The InChIKey is MOTNGYDRYINNGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24N6/c1-3-13-25(14-4-1)37-42-38(26-15-5-2-6-16-26)44-40(43-37)46-34-22-12-10-19-29(34)31-23-32-36(24-35(31)46)45-33-21-11-9-18-28(33)27-17-7-8-20-30(27)39(45)41-32/h1-24H.

What are the key properties of 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,5,15-triazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2(14),3,6,8,10,12,15,17,19,21,23,25,27-tridecaene?

5-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,5,15-triazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2(14),3,6,8,10,12,15,17,19,21,23,25,27-tridecaene has a molecular weight of 588.67 g/mol, XLogP of 9.41, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,5,15-triazaheptacyclo[14.12.0.02,14.04,12.06,11.017,22.023,28]octacosa-2(14),3,6,8,10,12,15,17,19,21,23,25,27-tridecaene is sourced from PubChem (CID 118331087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).