14-[4-[4,6-bis(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]phenyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene

C39H16F10N4 — CID 23527824

About 14-[4-[4,6-bis(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]phenyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene

14-[4-[4,6-bis(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]phenyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene (PubChem CID 23527824) has the molecular formula C39H16F10N4 and a molecular weight of 730.56 g/mol. Its IUPAC name is 14-[4-[4,6-bis(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]phenyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene.

Molecular Properties

• Compound Name: 14-[4-[4,6-bis(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]phenyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene
• PubChem CID: 23527824
• Molecular Formula: C39H16F10N4
• Molecular Weight: 730.56 g/mol
• Exact Mass: 730.12
• IUPAC Name: 14-[4-[4,6-bis(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]phenyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene
• SMILES: Fc1c(F)c(F)c(-c2nc(-c3ccc(N4c5ccccc5-c5ccccc5-c5ccccc54)cc3)nc(-c3c(F)c(F)c(F)c(F)c3F)n2)c(F)c1F
• InChI: InChI=1S/C39H16F10N4/c40-27-25(28(41)32(45)35(48)31(27)44)38-50-37(51-39(52-38)26-29(42)33(46)36(49)34(47)30(26)43)17-13-15-18(16-14-17)53-23-11-5-3-9-21(23)19-7-1-2-8-20(19)22-10-4-6-12-24(22)53/h1-16H
• InChIKey: XQMZZBGPYOKBDQ-UHFFFAOYSA-N
• XLogP: 11.38
• TPSA: 41.91 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.56
LogP ≤ 5	11.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 14-[4-[4,6-bis(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]phenyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene?

The IUPAC name of 14-[4-[4,6-bis(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]phenyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene (CID 23527824) is 14-[4-[4,6-bis(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]phenyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene.

What is the SMILES notation for 14-[4-[4,6-bis(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]phenyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene?

The canonical SMILES for 14-[4-[4,6-bis(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]phenyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene is Fc1c(F)c(F)c(-c2nc(-c3ccc(N4c5ccccc5-c5ccccc5-c5ccccc54)cc3)nc(-c3c(F)c(F)c(F)c(F)c3F)n2)c(F)c1F.

What is the InChIKey of 14-[4-[4,6-bis(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]phenyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene?

The InChIKey is XQMZZBGPYOKBDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H16F10N4/c40-27-25(28(41)32(45)35(48)31(27)44)38-50-37(51-39(52-38)26-29(42)33(46)36(49)34(47)30(26)43)17-13-15-18(16-14-17)53-23-11-5-3-9-21(23)19-7-1-2-8-20(19)22-10-4-6-12-24(22)53/h1-16H.

What are the key properties of 14-[4-[4,6-bis(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]phenyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene?

14-[4-[4,6-bis(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]phenyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene has a molecular weight of 730.56 g/mol, XLogP of 11.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[4-[4,6-bis(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]phenyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene is sourced from PubChem (CID 23527824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).