3,5-bis(2,3,4,5,6-pentafluorophenyl)-2,6-diphenyl-4-phenylmethoxy-1,4-telluraborinine

C35H17BF10OTe — CID 139187740

IUPAC3,5-bis(2,3,4,5,6-pentafluorophenyl)-2,6-diphenyl-4-phenylmethoxy-1,4-telluraborinine
SMILESFc1c(F)c(F)c(C2=C(c3ccccc3)[Te]C(c3ccccc3)=C(c3c(F)c(F)c(F)c(F)c3F)B2OCc2ccccc2)c(F)c1F
InChIInChI=1S/C35H17BF10OTe/c37-24-20(25(38)29(42)32(45)28(24)41)22-34(18-12-6-2-7-13-18)48-35(19-14-8-3-9-15-19)23(36(22)47-16-17-10-4-1-5-11-17)21-26(39)30(43)33(46)31(44)27(21)40/h1-15H,16H2
InChIKeyPXSRRVIPGWRMKF-UHFFFAOYSA-N
MW781.91 g/mol
LogP9.52
Rot. Bonds7

About 3,5-bis(2,3,4,5,6-pentafluorophenyl)-2,6-diphenyl-4-phenylmethoxy-1,4-telluraborinine

3,5-bis(2,3,4,5,6-pentafluorophenyl)-2,6-diphenyl-4-phenylmethoxy-1,4-telluraborinine (PubChem CID 139187740) has the molecular formula C35H17BF10OTe and a molecular weight of 781.91 g/mol. Its IUPAC name is 3,5-bis(2,3,4,5,6-pentafluorophenyl)-2,6-diphenyl-4-phenylmethoxy-1,4-telluraborinine.

Molecular Properties

Compound Name3,5-bis(2,3,4,5,6-pentafluorophenyl)-2,6-diphenyl-4-phenylmethoxy-1,4-telluraborinine
PubChem CID139187740
Molecular FormulaC35H17BF10OTe
Molecular Weight781.91 g/mol
Exact Mass784.03
IUPAC Name3,5-bis(2,3,4,5,6-pentafluorophenyl)-2,6-diphenyl-4-phenylmethoxy-1,4-telluraborinine
SMILESFc1c(F)c(F)c(C2=C(c3ccccc3)[Te]C(c3ccccc3)=C(c3c(F)c(F)c(F)c(F)c3F)B2OCc2ccccc2)c(F)c1F
InChIInChI=1S/C35H17BF10OTe/c37-24-20(25(38)29(42)32(45)28(24)41)22-34(18-12-6-2-7-13-18)48-35(19-14-8-3-9-15-19)23(36(22)47-16-17-10-4-1-5-11-17)21-26(39)30(43)33(46)31(44)27(21)40/h1-15H,16H2
InChIKeyPXSRRVIPGWRMKF-UHFFFAOYSA-N
XLogP9.52
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.91
LogP ≤ 59.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-bis(2,3,4,5,6-pentafluorophenyl)-2,6-diphenyl-4-phenylmethoxy-1,4-telluraborinine?
The IUPAC name of 3,5-bis(2,3,4,5,6-pentafluorophenyl)-2,6-diphenyl-4-phenylmethoxy-1,4-telluraborinine (CID 139187740) is 3,5-bis(2,3,4,5,6-pentafluorophenyl)-2,6-diphenyl-4-phenylmethoxy-1,4-telluraborinine.
What is the SMILES notation for 3,5-bis(2,3,4,5,6-pentafluorophenyl)-2,6-diphenyl-4-phenylmethoxy-1,4-telluraborinine?
The canonical SMILES for 3,5-bis(2,3,4,5,6-pentafluorophenyl)-2,6-diphenyl-4-phenylmethoxy-1,4-telluraborinine is Fc1c(F)c(F)c(C2=C(c3ccccc3)[Te]C(c3ccccc3)=C(c3c(F)c(F)c(F)c(F)c3F)B2OCc2ccccc2)c(F)c1F.
What is the InChIKey of 3,5-bis(2,3,4,5,6-pentafluorophenyl)-2,6-diphenyl-4-phenylmethoxy-1,4-telluraborinine?
The InChIKey is PXSRRVIPGWRMKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H17BF10OTe/c37-24-20(25(38)29(42)32(45)28(24)41)22-34(18-12-6-2-7-13-18)48-35(19-14-8-3-9-15-19)23(36(22)47-16-17-10-4-1-5-11-17)21-26(39)30(43)33(46)31(44)27(21)40/h1-15H,16H2.
What are the key properties of 3,5-bis(2,3,4,5,6-pentafluorophenyl)-2,6-diphenyl-4-phenylmethoxy-1,4-telluraborinine?
3,5-bis(2,3,4,5,6-pentafluorophenyl)-2,6-diphenyl-4-phenylmethoxy-1,4-telluraborinine has a molecular weight of 781.91 g/mol, XLogP of 9.52, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(2,3,4,5,6-pentafluorophenyl)-2,6-diphenyl-4-phenylmethoxy-1,4-telluraborinine is sourced from PubChem (CID 139187740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).