27-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-27-azaheptacyclo[16.7.1.110,13.02,11.03,8.012,17.022,26]heptacosa-1(25),2(11),3,5,7,9,12(17),13,15,18,20,22(26),23-tridecaene

C47H28N4 — CID 155429721

About 27-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-27-azaheptacyclo[16.7.1.110,13.02,11.03,8.012,17.022,26]heptacosa-1(25),2(11),3,5,7,9,12(17),13,15,18,20,22(26),23-tridecaene

27-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-27-azaheptacyclo[16.7.1.110,13.02,11.03,8.012,17.022,26]heptacosa-1(25),2(11),3,5,7,9,12(17),13,15,18,20,22(26),23-tridecaene (PubChem CID 155429721) has the molecular formula C47H28N4 and a molecular weight of 648.77 g/mol. Its IUPAC name is 27-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-27-azaheptacyclo[16.7.1.110,13.02,11.03,8.012,17.022,26]heptacosa-1(25),2(11),3,5,7,9,12(17),13,15,18,20,22(26),23-tridecaene.

Molecular Properties

• Compound Name: 27-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-27-azaheptacyclo[16.7.1.110,13.02,11.03,8.012,17.022,26]heptacosa-1(25),2(11),3,5,7,9,12(17),13,15,18,20,22(26),23-tridecaene
• PubChem CID: 155429721
• Molecular Formula: C47H28N4
• Molecular Weight: 648.77 g/mol
• Exact Mass: 648.23
• IUPAC Name: 27-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-27-azaheptacyclo[16.7.1.110,13.02,11.03,8.012,17.022,26]heptacosa-1(25),2(11),3,5,7,9,12(17),13,15,18,20,22(26),23-tridecaene
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-n4c5cccc6c5c5c(c7ccccc7cc54)-c4cccc5cccc-6c45)c3)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)33-20-9-21-34(27-33)51-39-26-12-24-37-36-23-10-18-29-19-11-25-38(41(29)36)42-35-22-8-7-17-32(35)28-40(51)44(42)43(37)39/h1-28H
• InChIKey: ZRUHUSLUQHIQFQ-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 27-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-27-azaheptacyclo[16.7.1.110,13.02,11.03,8.012,17.022,26]heptacosa-1(25),2(11),3,5,7,9,12(17),13,15,18,20,22(26),23-tridecaene?

The IUPAC name of 27-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-27-azaheptacyclo[16.7.1.110,13.02,11.03,8.012,17.022,26]heptacosa-1(25),2(11),3,5,7,9,12(17),13,15,18,20,22(26),23-tridecaene (CID 155429721) is 27-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-27-azaheptacyclo[16.7.1.110,13.02,11.03,8.012,17.022,26]heptacosa-1(25),2(11),3,5,7,9,12(17),13,15,18,20,22(26),23-tridecaene.

What is the SMILES notation for 27-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-27-azaheptacyclo[16.7.1.110,13.02,11.03,8.012,17.022,26]heptacosa-1(25),2(11),3,5,7,9,12(17),13,15,18,20,22(26),23-tridecaene?

The canonical SMILES for 27-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-27-azaheptacyclo[16.7.1.110,13.02,11.03,8.012,17.022,26]heptacosa-1(25),2(11),3,5,7,9,12(17),13,15,18,20,22(26),23-tridecaene is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-n4c5cccc6c5c5c(c7ccccc7cc54)-c4cccc5cccc-6c45)c3)n2)cc1.

What is the InChIKey of 27-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-27-azaheptacyclo[16.7.1.110,13.02,11.03,8.012,17.022,26]heptacosa-1(25),2(11),3,5,7,9,12(17),13,15,18,20,22(26),23-tridecaene?

The InChIKey is ZRUHUSLUQHIQFQ-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)33-20-9-21-34(27-33)51-39-26-12-24-37-36-23-10-18-29-19-11-25-38(41(29)36)42-35-22-8-7-17-32(35)28-40(51)44(42)43(37)39/h1-28H.

What are the key properties of 27-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-27-azaheptacyclo[16.7.1.110,13.02,11.03,8.012,17.022,26]heptacosa-1(25),2(11),3,5,7,9,12(17),13,15,18,20,22(26),23-tridecaene?

27-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-27-azaheptacyclo[16.7.1.110,13.02,11.03,8.012,17.022,26]heptacosa-1(25),2(11),3,5,7,9,12(17),13,15,18,20,22(26),23-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 27-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-27-azaheptacyclo[16.7.1.110,13.02,11.03,8.012,17.022,26]heptacosa-1(25),2(11),3,5,7,9,12(17),13,15,18,20,22(26),23-tridecaene is sourced from PubChem (CID 155429721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).