15-(4,6-diphenyl-1,3,5-triazin-2-yl)-25-phenyl-5-oxa-15,25-diazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17,19,21,23,26-dodecaene

C45H27N5O — CID 140957247

About 15-(4,6-diphenyl-1,3,5-triazin-2-yl)-25-phenyl-5-oxa-15,25-diazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17,19,21,23,26-dodecaene

15-(4,6-diphenyl-1,3,5-triazin-2-yl)-25-phenyl-5-oxa-15,25-diazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17,19,21,23,26-dodecaene (PubChem CID 140957247) has the molecular formula C45H27N5O and a molecular weight of 653.75 g/mol. Its IUPAC name is 15-(4,6-diphenyl-1,3,5-triazin-2-yl)-25-phenyl-5-oxa-15,25-diazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17,19,21,23,26-dodecaene.

Molecular Properties

• Compound Name: 15-(4,6-diphenyl-1,3,5-triazin-2-yl)-25-phenyl-5-oxa-15,25-diazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17,19,21,23,26-dodecaene
• PubChem CID: 140957247
• Molecular Formula: C45H27N5O
• Molecular Weight: 653.75 g/mol
• Exact Mass: 653.22
• IUPAC Name: 15-(4,6-diphenyl-1,3,5-triazin-2-yl)-25-phenyl-5-oxa-15,25-diazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17,19,21,23,26-dodecaene
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-n3c4cc5c(cc4c4cc6c(cc43)c3ccccc3n6-c3ccccc3)oc3ccccc35)n2)cc1
• InChI: InChI=1S/C45H27N5O/c1-4-14-28(15-5-1)43-46-44(29-16-6-2-7-17-29)48-45(47-43)50-39-24-33-31-20-10-12-22-37(31)49(30-18-8-3-9-19-30)38(33)25-34(39)35-27-42-36(26-40(35)50)32-21-11-13-23-41(32)51-42/h1-27H
• InChIKey: BCSHYIJLIRWXKI-UHFFFAOYSA-N
• XLogP: 11.30
• TPSA: 61.67 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.75
LogP ≤ 5	11.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 15-(4,6-diphenyl-1,3,5-triazin-2-yl)-25-phenyl-5-oxa-15,25-diazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17,19,21,23,26-dodecaene?

The IUPAC name of 15-(4,6-diphenyl-1,3,5-triazin-2-yl)-25-phenyl-5-oxa-15,25-diazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17,19,21,23,26-dodecaene (CID 140957247) is 15-(4,6-diphenyl-1,3,5-triazin-2-yl)-25-phenyl-5-oxa-15,25-diazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17,19,21,23,26-dodecaene.

What is the SMILES notation for 15-(4,6-diphenyl-1,3,5-triazin-2-yl)-25-phenyl-5-oxa-15,25-diazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17,19,21,23,26-dodecaene?

The canonical SMILES for 15-(4,6-diphenyl-1,3,5-triazin-2-yl)-25-phenyl-5-oxa-15,25-diazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17,19,21,23,26-dodecaene is c1ccc(-c2nc(-c3ccccc3)nc(-n3c4cc5c(cc4c4cc6c(cc43)c3ccccc3n6-c3ccccc3)oc3ccccc35)n2)cc1.

What is the InChIKey of 15-(4,6-diphenyl-1,3,5-triazin-2-yl)-25-phenyl-5-oxa-15,25-diazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17,19,21,23,26-dodecaene?

The InChIKey is BCSHYIJLIRWXKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N5O/c1-4-14-28(15-5-1)43-46-44(29-16-6-2-7-17-29)48-45(47-43)50-39-24-33-31-20-10-12-22-37(31)49(30-18-8-3-9-19-30)38(33)25-34(39)35-27-42-36(26-40(35)50)32-21-11-13-23-41(32)51-42/h1-27H.

What are the key properties of 15-(4,6-diphenyl-1,3,5-triazin-2-yl)-25-phenyl-5-oxa-15,25-diazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17,19,21,23,26-dodecaene?

15-(4,6-diphenyl-1,3,5-triazin-2-yl)-25-phenyl-5-oxa-15,25-diazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17,19,21,23,26-dodecaene has a molecular weight of 653.75 g/mol, XLogP of 11.30, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 15-(4,6-diphenyl-1,3,5-triazin-2-yl)-25-phenyl-5-oxa-15,25-diazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17,19,21,23,26-dodecaene is sourced from PubChem (CID 140957247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).