[2-(7-fluoro-8-prop-1-ynylnaphthalen-1-yl)-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]-tri(propan-2-yl)silane

C27H38BFO2Si — CID 176855131

IUPAC[2-(7-fluoro-8-prop-1-ynylnaphthalen-1-yl)-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]-tri(propan-2-yl)silane
SMILESCC#Cc1c(F)ccc2cccc(B3OC(C)(C)C(C)([Si](C(C)C)(C(C)C)C(C)C)O3)c12
InChIInChI=1S/C27H38BFO2Si/c1-11-13-22-24(29)17-16-21-14-12-15-23(25(21)22)28-30-26(8,9)27(10,31-28)32(18(2)3,19(4)5)20(6)7/h12,14-20H,1-10H3
InChIKeyZYJGMHSIEXSHOJ-UHFFFAOYSA-N
MW452.50 g/mol
LogP6.85
Rot. Bonds5

About [2-(7-fluoro-8-prop-1-ynylnaphthalen-1-yl)-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]-tri(propan-2-yl)silane

[2-(7-fluoro-8-prop-1-ynylnaphthalen-1-yl)-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]-tri(propan-2-yl)silane (PubChem CID 176855131) has the molecular formula C27H38BFO2Si and a molecular weight of 452.50 g/mol. Its IUPAC name is [2-(7-fluoro-8-prop-1-ynylnaphthalen-1-yl)-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]-tri(propan-2-yl)silane.

Molecular Properties

Compound Name[2-(7-fluoro-8-prop-1-ynylnaphthalen-1-yl)-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]-tri(propan-2-yl)silane
PubChem CID176855131
Molecular FormulaC27H38BFO2Si
Molecular Weight452.50 g/mol
Exact Mass452.27
IUPAC Name[2-(7-fluoro-8-prop-1-ynylnaphthalen-1-yl)-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]-tri(propan-2-yl)silane
SMILESCC#Cc1c(F)ccc2cccc(B3OC(C)(C)C(C)([Si](C(C)C)(C(C)C)C(C)C)O3)c12
InChIInChI=1S/C27H38BFO2Si/c1-11-13-22-24(29)17-16-21-14-12-15-23(25(21)22)28-30-26(8,9)27(10,31-28)32(18(2)3,19(4)5)20(6)7/h12,14-20H,1-10H3
InChIKeyZYJGMHSIEXSHOJ-UHFFFAOYSA-N
XLogP6.85
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.50
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(7,8-difluoronaphthalen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 155630229
ethyl 4-[2-fluoro-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]but-3-ynoate
CID 171613571
4,4,5,5-tetramethyl-2-perylen-1-yl-1,3,2-dioxaborolane
CID 171780177
4,4,5,5-tetramethyl-2-phenanthren-4-yl-1,3,2-dioxaborolane
CID 133058867
2-(10-fluoronaphtho[2,1-b][1]benzofuran-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 177271320
4,4,5,5-tetramethyl-2-(2-prop-1-ynylphenyl)-1,3,2-dioxaborolane
CID 155819607
8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline-1-carbonitrile
CID 171157559
2-(7-fluoro-3-methyl-8-prop-1-ynylnaphthalen-1-yl)-4,4,5,5-tetramethyl-1,3-dioxolane
CID 176739878
1-[2,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl-dimethylsilane
CID 135057487
4,4,5,5-tetramethyl-2-pyren-2-yl-1,3,2-dioxaborolane
CID 139146026
6-fluoro-4-propan-2-yl-5-prop-1-ynylnaphthalen-2-ol
CID 170081699
(10-fluoro-4,4,5-trimethyl-3,18-dioxa-6-phospha-2-boratetracyclo[7.7.1.12,5.013,17]octadeca-1(17),9,11,13,15-pentaen-7-yn-6-yl)sulfanylthallium;sulfane
CID 156645774

Frequently Asked Questions

What is the IUPAC name of [2-(7-fluoro-8-prop-1-ynylnaphthalen-1-yl)-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]-tri(propan-2-yl)silane?
The IUPAC name of [2-(7-fluoro-8-prop-1-ynylnaphthalen-1-yl)-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]-tri(propan-2-yl)silane (CID 176855131) is [2-(7-fluoro-8-prop-1-ynylnaphthalen-1-yl)-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]-tri(propan-2-yl)silane.
What is the SMILES notation for [2-(7-fluoro-8-prop-1-ynylnaphthalen-1-yl)-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]-tri(propan-2-yl)silane?
The canonical SMILES for [2-(7-fluoro-8-prop-1-ynylnaphthalen-1-yl)-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]-tri(propan-2-yl)silane is CC#Cc1c(F)ccc2cccc(B3OC(C)(C)C(C)([Si](C(C)C)(C(C)C)C(C)C)O3)c12.
What is the InChIKey of [2-(7-fluoro-8-prop-1-ynylnaphthalen-1-yl)-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]-tri(propan-2-yl)silane?
The InChIKey is ZYJGMHSIEXSHOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38BFO2Si/c1-11-13-22-24(29)17-16-21-14-12-15-23(25(21)22)28-30-26(8,9)27(10,31-28)32(18(2)3,19(4)5)20(6)7/h12,14-20H,1-10H3.
What are the key properties of [2-(7-fluoro-8-prop-1-ynylnaphthalen-1-yl)-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]-tri(propan-2-yl)silane?
[2-(7-fluoro-8-prop-1-ynylnaphthalen-1-yl)-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]-tri(propan-2-yl)silane has a molecular weight of 452.50 g/mol, XLogP of 6.85, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(7-fluoro-8-prop-1-ynylnaphthalen-1-yl)-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]-tri(propan-2-yl)silane is sourced from PubChem (CID 176855131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).