bis[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-bis(3,5-difluorophenyl)silane;tetrakis[4-(benzenesulfonyl)phenyl]silane

C108H94B2F4O8S4Si2 — CID 158863715

IUPACbis[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-bis(3,5-difluorophenyl)silane;tetrakis[4-(benzenesulfonyl)phenyl]silane
SMILESCc1cc(C)c(B(c2ccc([Si](c3ccc(B(c4c(C)cc(C)cc4C)c4c(C)cc(C)cc4C)cc3)(c3cc(F)cc(F)c3)c3cc(F)cc(F)c3)cc2)c2c(C)cc(C)cc2C)c(C)c1.O=S(=O)(c1ccccc1)c1ccc([Si](c2ccc(S(=O)(=O)c3ccccc3)cc2)(c2ccc(S(=O)(=O)c3ccccc3)cc2)c2ccc(S(=O)(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C60H58B2F4Si.C48H36O8S4Si/c1-35-21-39(5)57(40(6)22-35)61(58-41(7)23-36(2)24-42(58)8)47-13-17-53(18-14-47)67(55-31-49(63)29-50(64)32-55,56-33-51(65)30-52(66)34-56)54-19-15-48(16-20-54)62(59-43(9)25-37(3)26-44(59)10)60-45(11)27-38(4)28-46(60)12;49-57(50,37-13-5-1-6-14-37)41-21-29-45(30-22-41)61(46-31-23-42(24-32-46)58(51,52)38-15-7-2-8-16-38,47-33-25-43(26-34-47)59(53,54)39-17-9-3-10-18-39)48-35-27-44(28-36-48)60(55,56)40-19-11-4-12-20-40/h13-34H,1-12H3;1-36H
InChIKeyJAYQQSOCZLZWRE-UHFFFAOYSA-N
MW1801.99 g/mol
LogP14.75
Rot. Bonds22

About bis[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-bis(3,5-difluorophenyl)silane;tetrakis[4-(benzenesulfonyl)phenyl]silane

bis[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-bis(3,5-difluorophenyl)silane;tetrakis[4-(benzenesulfonyl)phenyl]silane (PubChem CID 158863715) has the molecular formula C108H94B2F4O8S4Si2 and a molecular weight of 1801.99 g/mol. Its IUPAC name is bis[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-bis(3,5-difluorophenyl)silane;tetrakis[4-(benzenesulfonyl)phenyl]silane.

Molecular Properties

Compound Namebis[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-bis(3,5-difluorophenyl)silane;tetrakis[4-(benzenesulfonyl)phenyl]silane
PubChem CID158863715
Molecular FormulaC108H94B2F4O8S4Si2
Molecular Weight1801.99 g/mol
Exact Mass1800.55
IUPAC Namebis[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-bis(3,5-difluorophenyl)silane;tetrakis[4-(benzenesulfonyl)phenyl]silane
SMILESCc1cc(C)c(B(c2ccc([Si](c3ccc(B(c4c(C)cc(C)cc4C)c4c(C)cc(C)cc4C)cc3)(c3cc(F)cc(F)c3)c3cc(F)cc(F)c3)cc2)c2c(C)cc(C)cc2C)c(C)c1.O=S(=O)(c1ccccc1)c1ccc([Si](c2ccc(S(=O)(=O)c3ccccc3)cc2)(c2ccc(S(=O)(=O)c3ccccc3)cc2)c2ccc(S(=O)(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C60H58B2F4Si.C48H36O8S4Si/c1-35-21-39(5)57(40(6)22-35)61(58-41(7)23-36(2)24-42(58)8)47-13-17-53(18-14-47)67(55-31-49(63)29-50(64)32-55,56-33-51(65)30-52(66)34-56)54-19-15-48(16-20-54)62(59-43(9)25-37(3)26-44(59)10)60-45(11)27-38(4)28-46(60)12;49-57(50,37-13-5-1-6-14-37)41-21-29-45(30-22-41)61(46-31-23-42(24-32-46)58(51,52)38-15-7-2-8-16-38,47-33-25-43(26-34-47)59(53,54)39-17-9-3-10-18-39)48-35-27-44(28-36-48)60(55,56)40-19-11-4-12-20-40/h13-34H,1-12H3;1-36H
InChIKeyJAYQQSOCZLZWRE-UHFFFAOYSA-N
XLogP14.75
TPSA136.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms128
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001801.99
LogP ≤ 514.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-bis(3,5-difluorophenyl)silane;tetrakis[4-(benzenesulfonyl)phenyl]silane?
The IUPAC name of bis[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-bis(3,5-difluorophenyl)silane;tetrakis[4-(benzenesulfonyl)phenyl]silane (CID 158863715) is bis[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-bis(3,5-difluorophenyl)silane;tetrakis[4-(benzenesulfonyl)phenyl]silane.
What is the SMILES notation for bis[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-bis(3,5-difluorophenyl)silane;tetrakis[4-(benzenesulfonyl)phenyl]silane?
The canonical SMILES for bis[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-bis(3,5-difluorophenyl)silane;tetrakis[4-(benzenesulfonyl)phenyl]silane is Cc1cc(C)c(B(c2ccc([Si](c3ccc(B(c4c(C)cc(C)cc4C)c4c(C)cc(C)cc4C)cc3)(c3cc(F)cc(F)c3)c3cc(F)cc(F)c3)cc2)c2c(C)cc(C)cc2C)c(C)c1.O=S(=O)(c1ccccc1)c1ccc([Si](c2ccc(S(=O)(=O)c3ccccc3)cc2)(c2ccc(S(=O)(=O)c3ccccc3)cc2)c2ccc(S(=O)(=O)c3ccccc3)cc2)cc1.
What is the InChIKey of bis[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-bis(3,5-difluorophenyl)silane;tetrakis[4-(benzenesulfonyl)phenyl]silane?
The InChIKey is JAYQQSOCZLZWRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H58B2F4Si.C48H36O8S4Si/c1-35-21-39(5)57(40(6)22-35)61(58-41(7)23-36(2)24-42(58)8)47-13-17-53(18-14-47)67(55-31-49(63)29-50(64)32-55,56-33-51(65)30-52(66)34-56)54-19-15-48(16-20-54)62(59-43(9)25-37(3)26-44(59)10)60-45(11)27-38(4)28-46(60)12;49-57(50,37-13-5-1-6-14-37)41-21-29-45(30-22-41)61(46-31-23-42(24-32-46)58(51,52)38-15-7-2-8-16-38,47-33-25-43(26-34-47)59(53,54)39-17-9-3-10-18-39)48-35-27-44(28-36-48)60(55,56)40-19-11-4-12-20-40/h13-34H,1-12H3;1-36H.
What are the key properties of bis[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-bis(3,5-difluorophenyl)silane;tetrakis[4-(benzenesulfonyl)phenyl]silane?
bis[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-bis(3,5-difluorophenyl)silane;tetrakis[4-(benzenesulfonyl)phenyl]silane has a molecular weight of 1801.99 g/mol, XLogP of 14.75, 22 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-bis(3,5-difluorophenyl)silane;tetrakis[4-(benzenesulfonyl)phenyl]silane is sourced from PubChem (CID 158863715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).