13-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-13-azaheptacyclo[14.10.1.02,14.03,12.06,11.017,22.023,27]heptacosa-1(27),2(14),3(12),4,6,8,10,15,17,19,21,23,25-tridecaene

C47H28N4 — CID 134398598

About 13-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-13-azaheptacyclo[14.10.1.02,14.03,12.06,11.017,22.023,27]heptacosa-1(27),2(14),3(12),4,6,8,10,15,17,19,21,23,25-tridecaene

13-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-13-azaheptacyclo[14.10.1.02,14.03,12.06,11.017,22.023,27]heptacosa-1(27),2(14),3(12),4,6,8,10,15,17,19,21,23,25-tridecaene (PubChem CID 134398598) has the molecular formula C47H28N4 and a molecular weight of 648.77 g/mol. Its IUPAC name is 13-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-13-azaheptacyclo[14.10.1.02,14.03,12.06,11.017,22.023,27]heptacosa-1(27),2(14),3(12),4,6,8,10,15,17,19,21,23,25-tridecaene.

Molecular Properties

• Compound Name: 13-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-13-azaheptacyclo[14.10.1.02,14.03,12.06,11.017,22.023,27]heptacosa-1(27),2(14),3(12),4,6,8,10,15,17,19,21,23,25-tridecaene
• PubChem CID: 134398598
• Molecular Formula: C47H28N4
• Molecular Weight: 648.77 g/mol
• Exact Mass: 648.23
• IUPAC Name: 13-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-13-azaheptacyclo[14.10.1.02,14.03,12.06,11.017,22.023,27]heptacosa-1(27),2(14),3(12),4,6,8,10,15,17,19,21,23,25-tridecaene
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-n4c5cc6c7c(cccc7c5c5ccc7ccccc7c54)-c4ccccc4-6)cc3)n2)cc1
• InChI: InChI=1S/C47H28N4/c1-3-13-30(14-4-1)45-48-46(31-15-5-2-6-16-31)50-47(49-45)32-22-25-33(26-23-32)51-41-28-40-36-19-10-9-18-35(36)37-20-11-21-38(42(37)40)43(41)39-27-24-29-12-7-8-17-34(29)44(39)51/h1-28H
• InChIKey: FZTUREXVYCWIRE-UHFFFAOYSA-N
• XLogP: 11.92
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.77
LogP ≤ 5	11.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 13-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-13-azaheptacyclo[14.10.1.02,14.03,12.06,11.017,22.023,27]heptacosa-1(27),2(14),3(12),4,6,8,10,15,17,19,21,23,25-tridecaene?

The IUPAC name of 13-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-13-azaheptacyclo[14.10.1.02,14.03,12.06,11.017,22.023,27]heptacosa-1(27),2(14),3(12),4,6,8,10,15,17,19,21,23,25-tridecaene (CID 134398598) is 13-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-13-azaheptacyclo[14.10.1.02,14.03,12.06,11.017,22.023,27]heptacosa-1(27),2(14),3(12),4,6,8,10,15,17,19,21,23,25-tridecaene.

What is the SMILES notation for 13-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-13-azaheptacyclo[14.10.1.02,14.03,12.06,11.017,22.023,27]heptacosa-1(27),2(14),3(12),4,6,8,10,15,17,19,21,23,25-tridecaene?

The canonical SMILES for 13-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-13-azaheptacyclo[14.10.1.02,14.03,12.06,11.017,22.023,27]heptacosa-1(27),2(14),3(12),4,6,8,10,15,17,19,21,23,25-tridecaene is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-n4c5cc6c7c(cccc7c5c5ccc7ccccc7c54)-c4ccccc4-6)cc3)n2)cc1.

What is the InChIKey of 13-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-13-azaheptacyclo[14.10.1.02,14.03,12.06,11.017,22.023,27]heptacosa-1(27),2(14),3(12),4,6,8,10,15,17,19,21,23,25-tridecaene?

The InChIKey is FZTUREXVYCWIRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H28N4/c1-3-13-30(14-4-1)45-48-46(31-15-5-2-6-16-31)50-47(49-45)32-22-25-33(26-23-32)51-41-28-40-36-19-10-9-18-35(36)37-20-11-21-38(42(37)40)43(41)39-27-24-29-12-7-8-17-34(29)44(39)51/h1-28H.

What are the key properties of 13-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-13-azaheptacyclo[14.10.1.02,14.03,12.06,11.017,22.023,27]heptacosa-1(27),2(14),3(12),4,6,8,10,15,17,19,21,23,25-tridecaene?

13-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-13-azaheptacyclo[14.10.1.02,14.03,12.06,11.017,22.023,27]heptacosa-1(27),2(14),3(12),4,6,8,10,15,17,19,21,23,25-tridecaene has a molecular weight of 648.77 g/mol, XLogP of 11.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 13-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-13-azaheptacyclo[14.10.1.02,14.03,12.06,11.017,22.023,27]heptacosa-1(27),2(14),3(12),4,6,8,10,15,17,19,21,23,25-tridecaene is sourced from PubChem (CID 134398598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).