8-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)-17-phenyl-8,17-diazahexacyclo[13.11.0.02,7.09,14.016,24.018,23]hexacosa-1(15),2,4,6,9,11,13,16(24),18,20,22,25-dodecaene

C45H31N5 — CID 137209277

About 8-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)-17-phenyl-8,17-diazahexacyclo[13.11.0.02,7.09,14.016,24.018,23]hexacosa-1(15),2,4,6,9,11,13,16(24),18,20,22,25-dodecaene

8-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)-17-phenyl-8,17-diazahexacyclo[13.11.0.02,7.09,14.016,24.018,23]hexacosa-1(15),2,4,6,9,11,13,16(24),18,20,22,25-dodecaene (PubChem CID 137209277) has the molecular formula C45H31N5 and a molecular weight of 641.78 g/mol. Its IUPAC name is 8-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)-17-phenyl-8,17-diazahexacyclo[13.11.0.02,7.09,14.016,24.018,23]hexacosa-1(15),2,4,6,9,11,13,16(24),18,20,22,25-dodecaene.

Molecular Properties

• Compound Name: 8-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)-17-phenyl-8,17-diazahexacyclo[13.11.0.02,7.09,14.016,24.018,23]hexacosa-1(15),2,4,6,9,11,13,16(24),18,20,22,25-dodecaene
• PubChem CID: 137209277
• Molecular Formula: C45H31N5
• Molecular Weight: 641.78 g/mol
• Exact Mass: 641.26
• IUPAC Name: 8-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)-17-phenyl-8,17-diazahexacyclo[13.11.0.02,7.09,14.016,24.018,23]hexacosa-1(15),2,4,6,9,11,13,16(24),18,20,22,25-dodecaene
• SMILES: c1ccc(C2=NC(N3c4ccccc4-c4ccc5c6ccccc6n(-c6ccccc6)c5c4-c4ccccc43)=NC(c3ccccc3)N2)cc1
• InChI: InChI=1S/C45H31N5/c1-4-16-30(17-5-1)43-46-44(31-18-6-2-7-19-31)48-45(47-43)50-39-26-14-10-22-33(39)35-28-29-36-34-23-11-13-25-38(34)49(32-20-8-3-9-21-32)42(36)41(35)37-24-12-15-27-40(37)50/h1-29,43H,(H,46,47,48)
• InChIKey: SPLXSMLXCRFQJB-UHFFFAOYSA-N
• XLogP: 10.67
• TPSA: 44.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.78
LogP ≤ 5	10.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 8-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)-17-phenyl-8,17-diazahexacyclo[13.11.0.02,7.09,14.016,24.018,23]hexacosa-1(15),2,4,6,9,11,13,16(24),18,20,22,25-dodecaene?

The IUPAC name of 8-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)-17-phenyl-8,17-diazahexacyclo[13.11.0.02,7.09,14.016,24.018,23]hexacosa-1(15),2,4,6,9,11,13,16(24),18,20,22,25-dodecaene (CID 137209277) is 8-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)-17-phenyl-8,17-diazahexacyclo[13.11.0.02,7.09,14.016,24.018,23]hexacosa-1(15),2,4,6,9,11,13,16(24),18,20,22,25-dodecaene.

What is the SMILES notation for 8-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)-17-phenyl-8,17-diazahexacyclo[13.11.0.02,7.09,14.016,24.018,23]hexacosa-1(15),2,4,6,9,11,13,16(24),18,20,22,25-dodecaene?

The canonical SMILES for 8-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)-17-phenyl-8,17-diazahexacyclo[13.11.0.02,7.09,14.016,24.018,23]hexacosa-1(15),2,4,6,9,11,13,16(24),18,20,22,25-dodecaene is c1ccc(C2=NC(N3c4ccccc4-c4ccc5c6ccccc6n(-c6ccccc6)c5c4-c4ccccc43)=NC(c3ccccc3)N2)cc1.

What is the InChIKey of 8-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)-17-phenyl-8,17-diazahexacyclo[13.11.0.02,7.09,14.016,24.018,23]hexacosa-1(15),2,4,6,9,11,13,16(24),18,20,22,25-dodecaene?

The InChIKey is SPLXSMLXCRFQJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H31N5/c1-4-16-30(17-5-1)43-46-44(31-18-6-2-7-19-31)48-45(47-43)50-39-26-14-10-22-33(39)35-28-29-36-34-23-11-13-25-38(34)49(32-20-8-3-9-21-32)42(36)41(35)37-24-12-15-27-40(37)50/h1-29,43H,(H,46,47,48).

What are the key properties of 8-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)-17-phenyl-8,17-diazahexacyclo[13.11.0.02,7.09,14.016,24.018,23]hexacosa-1(15),2,4,6,9,11,13,16(24),18,20,22,25-dodecaene?

8-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)-17-phenyl-8,17-diazahexacyclo[13.11.0.02,7.09,14.016,24.018,23]hexacosa-1(15),2,4,6,9,11,13,16(24),18,20,22,25-dodecaene has a molecular weight of 641.78 g/mol, XLogP of 10.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)-17-phenyl-8,17-diazahexacyclo[13.11.0.02,7.09,14.016,24.018,23]hexacosa-1(15),2,4,6,9,11,13,16(24),18,20,22,25-dodecaene is sourced from PubChem (CID 137209277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).