11-(4,6-diphenyl-1,3,5-triazin-2-yl)-15,18-dioxa-11-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene

C39H22N4O2 — CID 118301187

About 11-(4,6-diphenyl-1,3,5-triazin-2-yl)-15,18-dioxa-11-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene

11-(4,6-diphenyl-1,3,5-triazin-2-yl)-15,18-dioxa-11-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene (PubChem CID 118301187) has the molecular formula C39H22N4O2 and a molecular weight of 578.63 g/mol. Its IUPAC name is 11-(4,6-diphenyl-1,3,5-triazin-2-yl)-15,18-dioxa-11-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene.

Molecular Properties

• Compound Name: 11-(4,6-diphenyl-1,3,5-triazin-2-yl)-15,18-dioxa-11-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene
• PubChem CID: 118301187
• Molecular Formula: C39H22N4O2
• Molecular Weight: 578.63 g/mol
• Exact Mass: 578.17
• IUPAC Name: 11-(4,6-diphenyl-1,3,5-triazin-2-yl)-15,18-dioxa-11-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4cc5c(cc43)oc3c5ccc4c5ccccc5oc43)n2)cc1
• InChI: InChI=1S/C39H22N4O2/c1-3-11-23(12-4-1)37-40-38(24-13-5-2-6-14-24)42-39(41-37)43-31-17-9-7-15-25(31)29-21-30-28-20-19-27-26-16-8-10-18-33(26)44-35(27)36(28)45-34(30)22-32(29)43/h1-22H
• InChIKey: KVMHODMTSLUYLF-UHFFFAOYSA-N
• XLogP: 10.10
• TPSA: 69.88 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.63
LogP ≤ 5	10.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 11-(4,6-diphenyl-1,3,5-triazin-2-yl)-15,18-dioxa-11-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene?

The IUPAC name of 11-(4,6-diphenyl-1,3,5-triazin-2-yl)-15,18-dioxa-11-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene (CID 118301187) is 11-(4,6-diphenyl-1,3,5-triazin-2-yl)-15,18-dioxa-11-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene.

What is the SMILES notation for 11-(4,6-diphenyl-1,3,5-triazin-2-yl)-15,18-dioxa-11-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene?

The canonical SMILES for 11-(4,6-diphenyl-1,3,5-triazin-2-yl)-15,18-dioxa-11-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene is c1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4cc5c(cc43)oc3c5ccc4c5ccccc5oc43)n2)cc1.

What is the InChIKey of 11-(4,6-diphenyl-1,3,5-triazin-2-yl)-15,18-dioxa-11-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene?

The InChIKey is KVMHODMTSLUYLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H22N4O2/c1-3-11-23(12-4-1)37-40-38(24-13-5-2-6-14-24)42-39(41-37)43-31-17-9-7-15-25(31)29-21-30-28-20-19-27-26-16-8-10-18-33(26)44-35(27)36(28)45-34(30)22-32(29)43/h1-22H.

What are the key properties of 11-(4,6-diphenyl-1,3,5-triazin-2-yl)-15,18-dioxa-11-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene?

11-(4,6-diphenyl-1,3,5-triazin-2-yl)-15,18-dioxa-11-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene has a molecular weight of 578.63 g/mol, XLogP of 10.10, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(4,6-diphenyl-1,3,5-triazin-2-yl)-15,18-dioxa-11-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene is sourced from PubChem (CID 118301187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).