(2R)-2-(2,3,4,5,6-pentafluorophenyl)-2-[[(2R)-2-(2,3,4,5,6-pentafluorophenyl)-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]oxy]-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene

C30H12B2F10N2O3 — CID 139151644

IUPAC(2R)-2-(2,3,4,5,6-pentafluorophenyl)-2-[[(2R)-2-(2,3,4,5,6-pentafluorophenyl)-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]oxy]-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene
SMILESFc1c(F)c(F)c([B@@-]2(O[B@-]3(c4c(F)c(F)c(F)c(F)c4F)Oc4cccc5ccc[n+]3c45)Oc3cccc4ccc[n+]2c34)c(F)c1F
InChIInChI=1S/C30H12B2F10N2O3/c33-19-17(20(34)24(38)27(41)23(19)37)31(43-11-3-7-13-5-1-9-15(45-31)29(13)43)47-32(18-21(35)25(39)28(42)26(40)22(18)36)44-12-4-8-14-6-2-10-16(46-32)30(14)44/h1-12H/t31-,32-/m0/s1
InChIKeyYFSXZTVNQUKDIC-ACHIHNKUSA-N
MW660.04 g/mol
LogP4.85
Rot. Bonds4

About (2R)-2-(2,3,4,5,6-pentafluorophenyl)-2-[[(2R)-2-(2,3,4,5,6-pentafluorophenyl)-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]oxy]-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene

(2R)-2-(2,3,4,5,6-pentafluorophenyl)-2-[[(2R)-2-(2,3,4,5,6-pentafluorophenyl)-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]oxy]-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene (PubChem CID 139151644) has the molecular formula C30H12B2F10N2O3 and a molecular weight of 660.04 g/mol. Its IUPAC name is (2R)-2-(2,3,4,5,6-pentafluorophenyl)-2-[[(2R)-2-(2,3,4,5,6-pentafluorophenyl)-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]oxy]-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene.

Molecular Properties

Compound Name(2R)-2-(2,3,4,5,6-pentafluorophenyl)-2-[[(2R)-2-(2,3,4,5,6-pentafluorophenyl)-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]oxy]-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene
PubChem CID139151644
Molecular FormulaC30H12B2F10N2O3
Molecular Weight660.04 g/mol
Exact Mass660.09
IUPAC Name(2R)-2-(2,3,4,5,6-pentafluorophenyl)-2-[[(2R)-2-(2,3,4,5,6-pentafluorophenyl)-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]oxy]-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene
SMILESFc1c(F)c(F)c([B@@-]2(O[B@-]3(c4c(F)c(F)c(F)c(F)c4F)Oc4cccc5ccc[n+]3c45)Oc3cccc4ccc[n+]2c34)c(F)c1F
InChIInChI=1S/C30H12B2F10N2O3/c33-19-17(20(34)24(38)27(41)23(19)37)31(43-11-3-7-13-5-1-9-15(45-31)29(13)43)47-32(18-21(35)25(39)28(42)26(40)22(18)36)44-12-4-8-14-6-2-10-16(46-32)30(14)44/h1-12H/t31-,32-/m0/s1
InChIKeyYFSXZTVNQUKDIC-ACHIHNKUSA-N
XLogP4.85
TPSA35.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.04
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R)-2-(2,3,4,5,6-pentafluorophenyl)-2-[[(2R)-2-(2,3,4,5,6-pentafluorophenyl)-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]oxy]-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2,3,4,5,6-pentafluorophenyl)-2-[[(2R)-2-(2,3,4,5,6-pentafluorophenyl)-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]oxy]-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene?
The IUPAC name of (2R)-2-(2,3,4,5,6-pentafluorophenyl)-2-[[(2R)-2-(2,3,4,5,6-pentafluorophenyl)-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]oxy]-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene (CID 139151644) is (2R)-2-(2,3,4,5,6-pentafluorophenyl)-2-[[(2R)-2-(2,3,4,5,6-pentafluorophenyl)-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]oxy]-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene.
What is the SMILES notation for (2R)-2-(2,3,4,5,6-pentafluorophenyl)-2-[[(2R)-2-(2,3,4,5,6-pentafluorophenyl)-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]oxy]-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene?
The canonical SMILES for (2R)-2-(2,3,4,5,6-pentafluorophenyl)-2-[[(2R)-2-(2,3,4,5,6-pentafluorophenyl)-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]oxy]-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene is Fc1c(F)c(F)c([B@@-]2(O[B@-]3(c4c(F)c(F)c(F)c(F)c4F)Oc4cccc5ccc[n+]3c45)Oc3cccc4ccc[n+]2c34)c(F)c1F.
What is the InChIKey of (2R)-2-(2,3,4,5,6-pentafluorophenyl)-2-[[(2R)-2-(2,3,4,5,6-pentafluorophenyl)-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]oxy]-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene?
The InChIKey is YFSXZTVNQUKDIC-ACHIHNKUSA-N. The full InChI is InChI=1S/C30H12B2F10N2O3/c33-19-17(20(34)24(38)27(41)23(19)37)31(43-11-3-7-13-5-1-9-15(45-31)29(13)43)47-32(18-21(35)25(39)28(42)26(40)22(18)36)44-12-4-8-14-6-2-10-16(46-32)30(14)44/h1-12H/t31-,32-/m0/s1.
What are the key properties of (2R)-2-(2,3,4,5,6-pentafluorophenyl)-2-[[(2R)-2-(2,3,4,5,6-pentafluorophenyl)-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]oxy]-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene?
(2R)-2-(2,3,4,5,6-pentafluorophenyl)-2-[[(2R)-2-(2,3,4,5,6-pentafluorophenyl)-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]oxy]-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene has a molecular weight of 660.04 g/mol, XLogP of 4.85, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2,3,4,5,6-pentafluorophenyl)-2-[[(2R)-2-(2,3,4,5,6-pentafluorophenyl)-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]oxy]-3-oxa-1-azonia-2-boranuidatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene is sourced from PubChem (CID 139151644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).