methane;3,3',7,7'-tetrafluoro-5,5'-spirobi[dibenzothiophene];4,4,5,5-tetramethyl-2-[3',7,7'-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,5'-spirobi[dibenzothiophene]-3-yl]-1,3,2-dioxaborolane

C74H80B4F4O8S2 — CID 159670099

IUPACmethane;3,3',7,7'-tetrafluoro-5,5'-spirobi[dibenzothiophene];4,4,5,5-tetramethyl-2-[3',7,7'-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,5'-spirobi[dibenzothiophene]-3-yl]-1,3,2-dioxaborolane
SMILESC.C.CC1(C)OB(c2ccc3c(c2)S2(c4cc(B5OC(C)(C)C(C)(C)O5)ccc4-3)c3cc(B4OC(C)(C)C(C)(C)O4)ccc3-c3ccc(B4OC(C)(C)C(C)(C)O4)cc32)OC1(C)C.Fc1ccc2c(c1)S1(c3cc(F)ccc3-2)c2cc(F)ccc2-c2ccc(F)cc21
InChIInChI=1S/C48H60B4O8S.C24H12F4S.2CH4/c1-41(2)42(3,4)54-49(53-41)29-17-21-33-34-22-18-30(50-55-43(5,6)44(7,8)56-50)26-38(34)61(37(33)25-29)39-27-31(51-57-45(9,10)46(11,12)58-51)19-23-35(39)36-24-20-32(28-40(36)61)52-59-47(13,14)48(15,16)60-52;25-13-1-5-17-18-6-2-14(26)10-22(18)29(21(17)9-13)23-11-15(27)3-7-19(23)20-8-4-16(28)12-24(20)29;;/h17-28H,1-16H3;1-12H;2*1H4
InChIKeyMTWVDGDPVFYHHQ-UHFFFAOYSA-N
MW1280.82 g/mol
LogP17.00
Rot. Bonds4

About methane;3,3',7,7'-tetrafluoro-5,5'-spirobi[dibenzothiophene];4,4,5,5-tetramethyl-2-[3',7,7'-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,5'-spirobi[dibenzothiophene]-3-yl]-1,3,2-dioxaborolane

methane;3,3',7,7'-tetrafluoro-5,5'-spirobi[dibenzothiophene];4,4,5,5-tetramethyl-2-[3',7,7'-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,5'-spirobi[dibenzothiophene]-3-yl]-1,3,2-dioxaborolane (PubChem CID 159670099) has the molecular formula C74H80B4F4O8S2 and a molecular weight of 1280.82 g/mol. Its IUPAC name is methane;3,3',7,7'-tetrafluoro-5,5'-spirobi[dibenzothiophene];4,4,5,5-tetramethyl-2-[3',7,7'-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,5'-spirobi[dibenzothiophene]-3-yl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Namemethane;3,3',7,7'-tetrafluoro-5,5'-spirobi[dibenzothiophene];4,4,5,5-tetramethyl-2-[3',7,7'-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,5'-spirobi[dibenzothiophene]-3-yl]-1,3,2-dioxaborolane
PubChem CID159670099
Molecular FormulaC74H80B4F4O8S2
Molecular Weight1280.82 g/mol
Exact Mass1280.56
IUPAC Namemethane;3,3',7,7'-tetrafluoro-5,5'-spirobi[dibenzothiophene];4,4,5,5-tetramethyl-2-[3',7,7'-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,5'-spirobi[dibenzothiophene]-3-yl]-1,3,2-dioxaborolane
SMILESC.C.CC1(C)OB(c2ccc3c(c2)S2(c4cc(B5OC(C)(C)C(C)(C)O5)ccc4-3)c3cc(B4OC(C)(C)C(C)(C)O4)ccc3-c3ccc(B4OC(C)(C)C(C)(C)O4)cc32)OC1(C)C.Fc1ccc2c(c1)S1(c3cc(F)ccc3-2)c2cc(F)ccc2-c2ccc(F)cc21
InChIInChI=1S/C48H60B4O8S.C24H12F4S.2CH4/c1-41(2)42(3,4)54-49(53-41)29-17-21-33-34-22-18-30(50-55-43(5,6)44(7,8)56-50)26-38(34)61(37(33)25-29)39-27-31(51-57-45(9,10)46(11,12)58-51)19-23-35(39)36-24-20-32(28-40(36)61)52-59-47(13,14)48(15,16)60-52;25-13-1-5-17-18-6-2-14(26)10-22(18)29(21(17)9-13)23-11-15(27)3-7-19(23)20-8-4-16(28)12-24(20)29;;/h17-28H,1-16H3;1-12H;2*1H4
InChIKeyMTWVDGDPVFYHHQ-UHFFFAOYSA-N
XLogP17.00
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001280.82
LogP ≤ 517.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methane;3,3',7,7'-tetrafluoro-5,5'-spirobi[dibenzothiophene];4,4,5,5-tetramethyl-2-[3',7,7'-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,5'-spirobi[dibenzothiophene]-3-yl]-1,3,2-dioxaborolane with MolForge

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Related Compounds

2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140723688
2-[4-fluoro-3-(4-fluorophenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 142555851
2-[4-fluoro-3-(3-fluorophenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 142555933
5,10-difluoro-15-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene
CID 154725614
2-[4-[(4-fluorophenyl)sulfanylmethyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 154814773
2-[3-(4-fluorophenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 151259521
2-(3,5-difluoro-4-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 131676913
2-(2-bromo-4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 131590787
3-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
CID 151752438
N-[(3-fluorophenyl)methyl]-N-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine
CID 113249425
2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
CID 171934806
4,4,5,5-tetramethyl-2-[7'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[cyclopentane-1,9'-fluorene]-2'-yl]-1,3,2-dioxaborolane
CID 58793126

Frequently Asked Questions

What is the IUPAC name of methane;3,3',7,7'-tetrafluoro-5,5'-spirobi[dibenzothiophene];4,4,5,5-tetramethyl-2-[3',7,7'-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,5'-spirobi[dibenzothiophene]-3-yl]-1,3,2-dioxaborolane?
The IUPAC name of methane;3,3',7,7'-tetrafluoro-5,5'-spirobi[dibenzothiophene];4,4,5,5-tetramethyl-2-[3',7,7'-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,5'-spirobi[dibenzothiophene]-3-yl]-1,3,2-dioxaborolane (CID 159670099) is methane;3,3',7,7'-tetrafluoro-5,5'-spirobi[dibenzothiophene];4,4,5,5-tetramethyl-2-[3',7,7'-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,5'-spirobi[dibenzothiophene]-3-yl]-1,3,2-dioxaborolane.
What is the SMILES notation for methane;3,3',7,7'-tetrafluoro-5,5'-spirobi[dibenzothiophene];4,4,5,5-tetramethyl-2-[3',7,7'-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,5'-spirobi[dibenzothiophene]-3-yl]-1,3,2-dioxaborolane?
The canonical SMILES for methane;3,3',7,7'-tetrafluoro-5,5'-spirobi[dibenzothiophene];4,4,5,5-tetramethyl-2-[3',7,7'-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,5'-spirobi[dibenzothiophene]-3-yl]-1,3,2-dioxaborolane is C.C.CC1(C)OB(c2ccc3c(c2)S2(c4cc(B5OC(C)(C)C(C)(C)O5)ccc4-3)c3cc(B4OC(C)(C)C(C)(C)O4)ccc3-c3ccc(B4OC(C)(C)C(C)(C)O4)cc32)OC1(C)C.Fc1ccc2c(c1)S1(c3cc(F)ccc3-2)c2cc(F)ccc2-c2ccc(F)cc21.
What is the InChIKey of methane;3,3',7,7'-tetrafluoro-5,5'-spirobi[dibenzothiophene];4,4,5,5-tetramethyl-2-[3',7,7'-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,5'-spirobi[dibenzothiophene]-3-yl]-1,3,2-dioxaborolane?
The InChIKey is MTWVDGDPVFYHHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H60B4O8S.C24H12F4S.2CH4/c1-41(2)42(3,4)54-49(53-41)29-17-21-33-34-22-18-30(50-55-43(5,6)44(7,8)56-50)26-38(34)61(37(33)25-29)39-27-31(51-57-45(9,10)46(11,12)58-51)19-23-35(39)36-24-20-32(28-40(36)61)52-59-47(13,14)48(15,16)60-52;25-13-1-5-17-18-6-2-14(26)10-22(18)29(21(17)9-13)23-11-15(27)3-7-19(23)20-8-4-16(28)12-24(20)29;;/h17-28H,1-16H3;1-12H;2*1H4.
What are the key properties of methane;3,3',7,7'-tetrafluoro-5,5'-spirobi[dibenzothiophene];4,4,5,5-tetramethyl-2-[3',7,7'-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,5'-spirobi[dibenzothiophene]-3-yl]-1,3,2-dioxaborolane?
methane;3,3',7,7'-tetrafluoro-5,5'-spirobi[dibenzothiophene];4,4,5,5-tetramethyl-2-[3',7,7'-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,5'-spirobi[dibenzothiophene]-3-yl]-1,3,2-dioxaborolane has a molecular weight of 1280.82 g/mol, XLogP of 17.00, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methane;3,3',7,7'-tetrafluoro-5,5'-spirobi[dibenzothiophene];4,4,5,5-tetramethyl-2-[3',7,7'-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,5'-spirobi[dibenzothiophene]-3-yl]-1,3,2-dioxaborolane is sourced from PubChem (CID 159670099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).