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

C41H21BF10OTe — CID 139187741

IUPAC4-benzhydryloxy-3,5-bis(2,3,4,5,6-pentafluorophenyl)-2,6-diphenyl-1,4-telluraborinine
SMILESFc1c(F)c(F)c(C2=C(c3ccccc3)[Te]C(c3ccccc3)=C(c3c(F)c(F)c(F)c(F)c3F)B2OC(c2ccccc2)c2ccccc2)c(F)c1F
InChIInChI=1S/C41H21BF10OTe/c43-29-25(30(44)34(48)37(51)33(29)47)27-40(23-17-9-3-10-18-23)54-41(24-19-11-4-12-20-24)28(26-31(45)35(49)38(52)36(50)32(26)46)42(27)53-39(21-13-5-1-6-14-21)22-15-7-2-8-16-22/h1-20,39H
InChIKeyQIALVYZLSNJPCU-UHFFFAOYSA-N
MW858.01 g/mol
LogP11.11
Rot. Bonds8

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

4-benzhydryloxy-3,5-bis(2,3,4,5,6-pentafluorophenyl)-2,6-diphenyl-1,4-telluraborinine (PubChem CID 139187741) has the molecular formula C41H21BF10OTe and a molecular weight of 858.01 g/mol. Its IUPAC name is 4-benzhydryloxy-3,5-bis(2,3,4,5,6-pentafluorophenyl)-2,6-diphenyl-1,4-telluraborinine.

Molecular Properties

Compound Name4-benzhydryloxy-3,5-bis(2,3,4,5,6-pentafluorophenyl)-2,6-diphenyl-1,4-telluraborinine
PubChem CID139187741
Molecular FormulaC41H21BF10OTe
Molecular Weight858.01 g/mol
Exact Mass860.06
IUPAC Name4-benzhydryloxy-3,5-bis(2,3,4,5,6-pentafluorophenyl)-2,6-diphenyl-1,4-telluraborinine
SMILESFc1c(F)c(F)c(C2=C(c3ccccc3)[Te]C(c3ccccc3)=C(c3c(F)c(F)c(F)c(F)c3F)B2OC(c2ccccc2)c2ccccc2)c(F)c1F
InChIInChI=1S/C41H21BF10OTe/c43-29-25(30(44)34(48)37(51)33(29)47)27-40(23-17-9-3-10-18-23)54-41(24-19-11-4-12-20-24)28(26-31(45)35(49)38(52)36(50)32(26)46)42(27)53-39(21-13-5-1-6-14-21)22-15-7-2-8-16-22/h1-20,39H
InChIKeyQIALVYZLSNJPCU-UHFFFAOYSA-N
XLogP11.11
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.01
LogP ≤ 511.11
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 4-benzhydryloxy-3,5-bis(2,3,4,5,6-pentafluorophenyl)-2,6-diphenyl-1,4-telluraborinine?
The IUPAC name of 4-benzhydryloxy-3,5-bis(2,3,4,5,6-pentafluorophenyl)-2,6-diphenyl-1,4-telluraborinine (CID 139187741) is 4-benzhydryloxy-3,5-bis(2,3,4,5,6-pentafluorophenyl)-2,6-diphenyl-1,4-telluraborinine.
What is the SMILES notation for 4-benzhydryloxy-3,5-bis(2,3,4,5,6-pentafluorophenyl)-2,6-diphenyl-1,4-telluraborinine?
The canonical SMILES for 4-benzhydryloxy-3,5-bis(2,3,4,5,6-pentafluorophenyl)-2,6-diphenyl-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)B2OC(c2ccccc2)c2ccccc2)c(F)c1F.
What is the InChIKey of 4-benzhydryloxy-3,5-bis(2,3,4,5,6-pentafluorophenyl)-2,6-diphenyl-1,4-telluraborinine?
The InChIKey is QIALVYZLSNJPCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H21BF10OTe/c43-29-25(30(44)34(48)37(51)33(29)47)27-40(23-17-9-3-10-18-23)54-41(24-19-11-4-12-20-24)28(26-31(45)35(49)38(52)36(50)32(26)46)42(27)53-39(21-13-5-1-6-14-21)22-15-7-2-8-16-22/h1-20,39H.
What are the key properties of 4-benzhydryloxy-3,5-bis(2,3,4,5,6-pentafluorophenyl)-2,6-diphenyl-1,4-telluraborinine?
4-benzhydryloxy-3,5-bis(2,3,4,5,6-pentafluorophenyl)-2,6-diphenyl-1,4-telluraborinine has a molecular weight of 858.01 g/mol, XLogP of 11.11, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzhydryloxy-3,5-bis(2,3,4,5,6-pentafluorophenyl)-2,6-diphenyl-1,4-telluraborinine is sourced from PubChem (CID 139187741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).