8-[4-(2,3,4,5,6-pentafluorophenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-phenyl-4-oxa-14-thia-6-azapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2,5,7,9,11,15,17,19-nonaene

C38H17F5N4OS — CID 176647188

IUPAC8-[4-(2,3,4,5,6-pentafluorophenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-phenyl-4-oxa-14-thia-6-azapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2,5,7,9,11,15,17,19-nonaene
SMILESFc1c(F)c(F)c(-c2nc(-c3ccccc3)nc(-c3cc4ccc5sc6ccccc6c5c4c4oc(-c5ccccc5)nc34)n2)c(F)c1F
InChIInChI=1S/C38H17F5N4OS/c39-28-27(29(40)31(42)32(43)30(28)41)37-46-35(18-9-3-1-4-10-18)45-36(47-37)22-17-20-15-16-24-26(21-13-7-8-14-23(21)49-24)25(20)34-33(22)44-38(48-34)19-11-5-2-6-12-19/h1-17H
InChIKeyHEBNSYHEFAWQLQ-UHFFFAOYSA-N
MW672.64 g/mol
LogP10.90
Rot. Bonds4

About 8-[4-(2,3,4,5,6-pentafluorophenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-phenyl-4-oxa-14-thia-6-azapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2,5,7,9,11,15,17,19-nonaene

8-[4-(2,3,4,5,6-pentafluorophenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-phenyl-4-oxa-14-thia-6-azapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2,5,7,9,11,15,17,19-nonaene (PubChem CID 176647188) has the molecular formula C38H17F5N4OS and a molecular weight of 672.64 g/mol. Its IUPAC name is 8-[4-(2,3,4,5,6-pentafluorophenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-phenyl-4-oxa-14-thia-6-azapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2,5,7,9,11,15,17,19-nonaene.

Molecular Properties

Compound Name8-[4-(2,3,4,5,6-pentafluorophenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-phenyl-4-oxa-14-thia-6-azapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2,5,7,9,11,15,17,19-nonaene
PubChem CID176647188
Molecular FormulaC38H17F5N4OS
Molecular Weight672.64 g/mol
Exact Mass672.10
IUPAC Name8-[4-(2,3,4,5,6-pentafluorophenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-phenyl-4-oxa-14-thia-6-azapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2,5,7,9,11,15,17,19-nonaene
SMILESFc1c(F)c(F)c(-c2nc(-c3ccccc3)nc(-c3cc4ccc5sc6ccccc6c5c4c4oc(-c5ccccc5)nc34)n2)c(F)c1F
InChIInChI=1S/C38H17F5N4OS/c39-28-27(29(40)31(42)32(43)30(28)41)37-46-35(18-9-3-1-4-10-18)45-36(47-37)22-17-20-15-16-24-26(21-13-7-8-14-23(21)49-24)25(20)34-33(22)44-38(48-34)19-11-5-2-6-12-19/h1-17H
InChIKeyHEBNSYHEFAWQLQ-UHFFFAOYSA-N
XLogP10.90
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.64
LogP ≤ 510.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 8-[4-(2,3,4,5,6-pentafluorophenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-phenyl-4-oxa-14-thia-6-azapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2,5,7,9,11,15,17,19-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[4-(2,3,4,5,6-pentafluorophenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-phenyl-4-oxa-14-thia-6-azapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2,5,7,9,11,15,17,19-nonaene?
The IUPAC name of 8-[4-(2,3,4,5,6-pentafluorophenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-phenyl-4-oxa-14-thia-6-azapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2,5,7,9,11,15,17,19-nonaene (CID 176647188) is 8-[4-(2,3,4,5,6-pentafluorophenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-phenyl-4-oxa-14-thia-6-azapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2,5,7,9,11,15,17,19-nonaene.
What is the SMILES notation for 8-[4-(2,3,4,5,6-pentafluorophenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-phenyl-4-oxa-14-thia-6-azapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2,5,7,9,11,15,17,19-nonaene?
The canonical SMILES for 8-[4-(2,3,4,5,6-pentafluorophenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-phenyl-4-oxa-14-thia-6-azapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2,5,7,9,11,15,17,19-nonaene is Fc1c(F)c(F)c(-c2nc(-c3ccccc3)nc(-c3cc4ccc5sc6ccccc6c5c4c4oc(-c5ccccc5)nc34)n2)c(F)c1F.
What is the InChIKey of 8-[4-(2,3,4,5,6-pentafluorophenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-phenyl-4-oxa-14-thia-6-azapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2,5,7,9,11,15,17,19-nonaene?
The InChIKey is HEBNSYHEFAWQLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H17F5N4OS/c39-28-27(29(40)31(42)32(43)30(28)41)37-46-35(18-9-3-1-4-10-18)45-36(47-37)22-17-20-15-16-24-26(21-13-7-8-14-23(21)49-24)25(20)34-33(22)44-38(48-34)19-11-5-2-6-12-19/h1-17H.
What are the key properties of 8-[4-(2,3,4,5,6-pentafluorophenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-phenyl-4-oxa-14-thia-6-azapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2,5,7,9,11,15,17,19-nonaene?
8-[4-(2,3,4,5,6-pentafluorophenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-phenyl-4-oxa-14-thia-6-azapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2,5,7,9,11,15,17,19-nonaene has a molecular weight of 672.64 g/mol, XLogP of 10.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(2,3,4,5,6-pentafluorophenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-phenyl-4-oxa-14-thia-6-azapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2,5,7,9,11,15,17,19-nonaene is sourced from PubChem (CID 176647188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).