10-[4,6-bis(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene

C36H16F10N4 — CID 88855520

IUPAC10-[4,6-bis(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene
SMILESCC1(C)c2ccccc2-n2c3ccccc3c3cc(-c4nc(-c5c(F)c(F)c(F)c(F)c5F)nc(-c5c(F)c(F)c(F)c(F)c5F)n4)cc1c32
InChIInChI=1S/C36H16F10N4/c1-36(2)16-8-4-6-10-19(16)50-18-9-5-3-7-14(18)15-11-13(12-17(36)32(15)50)33-47-34(20-22(37)26(41)30(45)27(42)23(20)38)49-35(48-33)21-24(39)28(43)31(46)29(44)25(21)40/h3-12H,1-2H3
InChIKeyWBIMQTZCWGVXDR-UHFFFAOYSA-N
MW694.53 g/mol
LogP10.00
Rot. Bonds3

About 10-[4,6-bis(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene

10-[4,6-bis(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene (PubChem CID 88855520) has the molecular formula C36H16F10N4 and a molecular weight of 694.53 g/mol. Its IUPAC name is 10-[4,6-bis(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene.

Molecular Properties

Compound Name10-[4,6-bis(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene
PubChem CID88855520
Molecular FormulaC36H16F10N4
Molecular Weight694.53 g/mol
Exact Mass694.12
IUPAC Name10-[4,6-bis(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene
SMILESCC1(C)c2ccccc2-n2c3ccccc3c3cc(-c4nc(-c5c(F)c(F)c(F)c(F)c5F)nc(-c5c(F)c(F)c(F)c(F)c5F)n4)cc1c32
InChIInChI=1S/C36H16F10N4/c1-36(2)16-8-4-6-10-19(16)50-18-9-5-3-7-14(18)15-11-13(12-17(36)32(15)50)33-47-34(20-22(37)26(41)30(45)27(42)23(20)38)49-35(48-33)21-24(39)28(43)31(46)29(44)25(21)40/h3-12H,1-2H3
InChIKeyWBIMQTZCWGVXDR-UHFFFAOYSA-N
XLogP10.00
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.53
LogP ≤ 510.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 10-[4,6-bis(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-[4,6-bis(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene?
The IUPAC name of 10-[4,6-bis(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene (CID 88855520) is 10-[4,6-bis(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene.
What is the SMILES notation for 10-[4,6-bis(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene?
The canonical SMILES for 10-[4,6-bis(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene is CC1(C)c2ccccc2-n2c3ccccc3c3cc(-c4nc(-c5c(F)c(F)c(F)c(F)c5F)nc(-c5c(F)c(F)c(F)c(F)c5F)n4)cc1c32.
What is the InChIKey of 10-[4,6-bis(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene?
The InChIKey is WBIMQTZCWGVXDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H16F10N4/c1-36(2)16-8-4-6-10-19(16)50-18-9-5-3-7-14(18)15-11-13(12-17(36)32(15)50)33-47-34(20-22(37)26(41)30(45)27(42)23(20)38)49-35(48-33)21-24(39)28(43)31(46)29(44)25(21)40/h3-12H,1-2H3.
What are the key properties of 10-[4,6-bis(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene?
10-[4,6-bis(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene has a molecular weight of 694.53 g/mol, XLogP of 10.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[4,6-bis(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene is sourced from PubChem (CID 88855520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).