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

C45H27N5O2S — CID 170267872

About 14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(4-nitrophenyl)phenyl]-9-thia-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-(4-nitrophenyl)phenyl]-9-thia-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 170267872) has the molecular formula C45H27N5O2S and a molecular weight of 701.81 g/mol. Its IUPAC name is 14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(4-nitrophenyl)phenyl]-9-thia-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-(4-nitrophenyl)phenyl]-9-thia-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: 170267872
• Molecular Formula: C45H27N5O2S
• Molecular Weight: 701.81 g/mol
• Exact Mass: 701.19
• IUPAC Name: 14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(4-nitrophenyl)phenyl]-9-thia-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-])c1ccc(-c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc2-n2c3ccccc3c3c4c(ccc32)sc2ccccc24)cc1
• InChI: InChI=1S/C45H27N5O2S/c51-50(52)32-22-19-28(20-23-32)35-27-31(45-47-43(29-11-3-1-4-12-29)46-44(48-45)30-13-5-2-6-14-30)21-24-37(35)49-36-17-9-7-15-33(36)41-38(49)25-26-40-42(41)34-16-8-10-18-39(34)53-40/h1-27H
• InChIKey: NGIMDVAAWDSRHZ-UHFFFAOYSA-N
• XLogP: 11.91
• TPSA: 86.74 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.81
LogP ≤ 5	11.91
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-(4-nitrophenyl)phenyl]-9-thia-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-(4-nitrophenyl)phenyl]-9-thia-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 170267872) is 14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(4-nitrophenyl)phenyl]-9-thia-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-(4-nitrophenyl)phenyl]-9-thia-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-(4-nitrophenyl)phenyl]-9-thia-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-])c1ccc(-c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc2-n2c3ccccc3c3c4c(ccc32)sc2ccccc24)cc1.

What is the InChIKey of 14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(4-nitrophenyl)phenyl]-9-thia-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 NGIMDVAAWDSRHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N5O2S/c51-50(52)32-22-19-28(20-23-32)35-27-31(45-47-43(29-11-3-1-4-12-29)46-44(48-45)30-13-5-2-6-14-30)21-24-37(35)49-36-17-9-7-15-33(36)41-38(49)25-26-40-42(41)34-16-8-10-18-39(34)53-40/h1-27H.

What are the key properties of 14-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(4-nitrophenyl)phenyl]-9-thia-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-(4-nitrophenyl)phenyl]-9-thia-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 701.81 g/mol, XLogP of 11.91, 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-(4-nitrophenyl)phenyl]-9-thia-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 170267872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).