4-[2-(1,1,4,4-tetramethyl-2,3-dihydro-1,4-benzodisilin-6-yl)ethynyl]benzoic acid

C21H24O2Si2 — CID 66560360

IUPAC4-[2-(1,1,4,4-tetramethyl-2,3-dihydro-1,4-benzodisilin-6-yl)ethynyl]benzoic acid
SMILESC[Si]1(C)CC[Si](C)(C)c2cc(C#Cc3ccc(C(=O)O)cc3)ccc21
InChIInChI=1S/C21H24O2Si2/c1-24(2)13-14-25(3,4)20-15-17(9-12-19(20)24)6-5-16-7-10-18(11-8-16)21(22)23/h7-12,15H,13-14H2,1-4H3,(H,22,23)
InChIKeyCQUPUCBMXYKYAW-UHFFFAOYSA-N
MW364.59 g/mol
LogP3.63
Rot. Bonds1

About 4-[2-(1,1,4,4-tetramethyl-2,3-dihydro-1,4-benzodisilin-6-yl)ethynyl]benzoic acid

4-[2-(1,1,4,4-tetramethyl-2,3-dihydro-1,4-benzodisilin-6-yl)ethynyl]benzoic acid (PubChem CID 66560360) has the molecular formula C21H24O2Si2 and a molecular weight of 364.59 g/mol. Its IUPAC name is 4-[2-(1,1,4,4-tetramethyl-2,3-dihydro-1,4-benzodisilin-6-yl)ethynyl]benzoic acid.

Molecular Properties

Compound Name4-[2-(1,1,4,4-tetramethyl-2,3-dihydro-1,4-benzodisilin-6-yl)ethynyl]benzoic acid
PubChem CID66560360
Molecular FormulaC21H24O2Si2
Molecular Weight364.59 g/mol
Exact Mass364.13
IUPAC Name4-[2-(1,1,4,4-tetramethyl-2,3-dihydro-1,4-benzodisilin-6-yl)ethynyl]benzoic acid
SMILESC[Si]1(C)CC[Si](C)(C)c2cc(C#Cc3ccc(C(=O)O)cc3)ccc21
InChIInChI=1S/C21H24O2Si2/c1-24(2)13-14-25(3,4)20-15-17(9-12-19(20)24)6-5-16-7-10-18(11-8-16)21(22)23/h7-12,15H,13-14H2,1-4H3,(H,22,23)
InChIKeyCQUPUCBMXYKYAW-UHFFFAOYSA-N
XLogP3.63
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.59
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

methyl 4-[2-(1,1,3,3-tetramethyl-2H-1,3-benzodisilol-5-yl)ethynyl]benzoate
CID 66560271
methane;4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid
CID 158237422
4-[4-[2-[4-(4-carboxybenzoyl)phenyl]ethynyl]benzoyl]benzoic acid
CID 139933830
4-[2-[2-[2-(4-carboxyphenyl)ethynyl]-4,5-dimethoxyphenyl]ethynyl]benzoic acid
CID 102265510
4-(1,1,4,4-tetramethyl-2,3-dihydrobenzo[g][1,4]benzodisilin-7-yl)benzoic acid
CID 10000488
4-[2-(2-methyl-4-pyridinyl)ethynyl]benzoic acid
CID 162688796
4-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethynyl]benzoic acid
CID 19786971
4-[2-(3-fluorophenyl)ethynyl]benzoic acid
CID 23533987
4-(2-carboxyethynyl)benzoic acid
CID 11106139
4-[2-[3,6,8-tris[2-(4-carboxyphenyl)ethynyl]pyren-1-yl]ethynyl]benzoic acid
CID 90005585
4-amino-3,5-bis[2-(4-carboxyphenyl)ethynyl]benzoic acid
CID 134960614
4-[2-(3-acetyl-4-methoxyphenyl)ethynyl]benzoic acid
CID 15461922

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,1,4,4-tetramethyl-2,3-dihydro-1,4-benzodisilin-6-yl)ethynyl]benzoic acid?
The IUPAC name of 4-[2-(1,1,4,4-tetramethyl-2,3-dihydro-1,4-benzodisilin-6-yl)ethynyl]benzoic acid (CID 66560360) is 4-[2-(1,1,4,4-tetramethyl-2,3-dihydro-1,4-benzodisilin-6-yl)ethynyl]benzoic acid.
What is the SMILES notation for 4-[2-(1,1,4,4-tetramethyl-2,3-dihydro-1,4-benzodisilin-6-yl)ethynyl]benzoic acid?
The canonical SMILES for 4-[2-(1,1,4,4-tetramethyl-2,3-dihydro-1,4-benzodisilin-6-yl)ethynyl]benzoic acid is C[Si]1(C)CC[Si](C)(C)c2cc(C#Cc3ccc(C(=O)O)cc3)ccc21.
What is the InChIKey of 4-[2-(1,1,4,4-tetramethyl-2,3-dihydro-1,4-benzodisilin-6-yl)ethynyl]benzoic acid?
The InChIKey is CQUPUCBMXYKYAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O2Si2/c1-24(2)13-14-25(3,4)20-15-17(9-12-19(20)24)6-5-16-7-10-18(11-8-16)21(22)23/h7-12,15H,13-14H2,1-4H3,(H,22,23).
What are the key properties of 4-[2-(1,1,4,4-tetramethyl-2,3-dihydro-1,4-benzodisilin-6-yl)ethynyl]benzoic acid?
4-[2-(1,1,4,4-tetramethyl-2,3-dihydro-1,4-benzodisilin-6-yl)ethynyl]benzoic acid has a molecular weight of 364.59 g/mol, XLogP of 3.63, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,1,4,4-tetramethyl-2,3-dihydro-1,4-benzodisilin-6-yl)ethynyl]benzoic acid is sourced from PubChem (CID 66560360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).