14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(2-nitrophenyl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

C45H27N5O3 — CID 170267918

About 14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(2-nitrophenyl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(2-nitrophenyl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (PubChem CID 170267918) has the molecular formula C45H27N5O3 and a molecular weight of 685.74 g/mol. Its IUPAC name is 14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(2-nitrophenyl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.

Molecular Properties

• Compound Name: 14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(2-nitrophenyl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
• PubChem CID: 170267918
• Molecular Formula: C45H27N5O3
• Molecular Weight: 685.74 g/mol
• Exact Mass: 685.21
• IUPAC Name: 14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(2-nitrophenyl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
• SMILES: O=[N+]([O-])c1ccccc1-c1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)ccc1-n1c2ccccc2c2c3c(ccc21)oc1ccccc13
• InChI: InChI=1S/C45H27N5O3/c51-50(52)37-21-11-7-17-31(37)34-27-30(45-47-43(28-13-3-1-4-14-28)46-44(48-45)29-15-5-2-6-16-29)23-24-36(34)49-35-20-10-8-18-32(35)41-38(49)25-26-40-42(41)33-19-9-12-22-39(33)53-40/h1-27H
• InChIKey: YFIOCFMYJYCKTC-UHFFFAOYSA-N
• XLogP: 11.44
• TPSA: 99.88 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.74
LogP ≤ 5	11.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(2-nitrophenyl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

The IUPAC name of 14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(2-nitrophenyl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (CID 170267918) is 14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(2-nitrophenyl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.

What is the SMILES notation for 14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(2-nitrophenyl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

The canonical SMILES for 14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(2-nitrophenyl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is O=[N+]([O-])c1ccccc1-c1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)ccc1-n1c2ccccc2c2c3c(ccc21)oc1ccccc13.

What is the InChIKey of 14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(2-nitrophenyl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

The InChIKey is YFIOCFMYJYCKTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N5O3/c51-50(52)37-21-11-7-17-31(37)34-27-30(45-47-43(28-13-3-1-4-14-28)46-44(48-45)29-15-5-2-6-16-29)23-24-36(34)49-35-20-10-8-18-32(35)41-38(49)25-26-40-42(41)33-19-9-12-22-39(33)53-40/h1-27H.

What are the key properties of 14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(2-nitrophenyl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(2-nitrophenyl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene has a molecular weight of 685.74 g/mol, XLogP of 11.44, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(2-nitrophenyl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is sourced from PubChem (CID 170267918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).