trimethyl-[(1Z,3Z)-1,2,3,4-tetrakis(1,3,2-benzodioxaborol-2-yl)-4-trimethylsilylbuta-1,3-dienyl]silane

C34H34B4O8Si2 — CID 134904208

IUPACtrimethyl-[(1Z,3Z)-1,2,3,4-tetrakis(1,3,2-benzodioxaborol-2-yl)-4-trimethylsilylbuta-1,3-dienyl]silane
SMILESC[Si](C)(C)/C(B1Oc2ccccc2O1)=C(B1Oc2ccccc2O1)\C(B1Oc2ccccc2O1)=C(\B1Oc2ccccc2O1)[Si](C)(C)C
InChIInChI=1S/C34H34B4O8Si2/c1-47(2,3)33(37-43-27-19-11-12-20-28(27)44-37)31(35-39-23-15-7-8-16-24(23)40-35)32(36-41-25-17-9-10-18-26(25)42-36)34(48(4,5)6)38-45-29-21-13-14-22-30(29)46-38/h7-22H,1-6H3/b33-31+,34-32+
InChIKeyHTUHPHSWVLJCOS-FMWAKIAMSA-N
MW670.06 g/mol
LogP7.33
Rot. Bonds7

About trimethyl-[(1Z,3Z)-1,2,3,4-tetrakis(1,3,2-benzodioxaborol-2-yl)-4-trimethylsilylbuta-1,3-dienyl]silane

trimethyl-[(1Z,3Z)-1,2,3,4-tetrakis(1,3,2-benzodioxaborol-2-yl)-4-trimethylsilylbuta-1,3-dienyl]silane (PubChem CID 134904208) has the molecular formula C34H34B4O8Si2 and a molecular weight of 670.06 g/mol. Its IUPAC name is trimethyl-[(1Z,3Z)-1,2,3,4-tetrakis(1,3,2-benzodioxaborol-2-yl)-4-trimethylsilylbuta-1,3-dienyl]silane.

Molecular Properties

Compound Nametrimethyl-[(1Z,3Z)-1,2,3,4-tetrakis(1,3,2-benzodioxaborol-2-yl)-4-trimethylsilylbuta-1,3-dienyl]silane
PubChem CID134904208
Molecular FormulaC34H34B4O8Si2
Molecular Weight670.06 g/mol
Exact Mass670.22
IUPAC Nametrimethyl-[(1Z,3Z)-1,2,3,4-tetrakis(1,3,2-benzodioxaborol-2-yl)-4-trimethylsilylbuta-1,3-dienyl]silane
SMILESC[Si](C)(C)/C(B1Oc2ccccc2O1)=C(B1Oc2ccccc2O1)\C(B1Oc2ccccc2O1)=C(\B1Oc2ccccc2O1)[Si](C)(C)C
InChIInChI=1S/C34H34B4O8Si2/c1-47(2,3)33(37-43-27-19-11-12-20-28(27)44-37)31(35-39-23-15-7-8-16-24(23)40-35)32(36-41-25-17-9-10-18-26(25)42-36)34(48(4,5)6)38-45-29-21-13-14-22-30(29)46-38/h7-22H,1-6H3/b33-31+,34-32+
InChIKeyHTUHPHSWVLJCOS-FMWAKIAMSA-N
XLogP7.33
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.06
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trimethyl-[(1Z,3Z)-1,2,3,4-tetrakis(1,3,2-benzodioxaborol-2-yl)-4-trimethylsilylbuta-1,3-dienyl]silane?
The IUPAC name of trimethyl-[(1Z,3Z)-1,2,3,4-tetrakis(1,3,2-benzodioxaborol-2-yl)-4-trimethylsilylbuta-1,3-dienyl]silane (CID 134904208) is trimethyl-[(1Z,3Z)-1,2,3,4-tetrakis(1,3,2-benzodioxaborol-2-yl)-4-trimethylsilylbuta-1,3-dienyl]silane.
What is the SMILES notation for trimethyl-[(1Z,3Z)-1,2,3,4-tetrakis(1,3,2-benzodioxaborol-2-yl)-4-trimethylsilylbuta-1,3-dienyl]silane?
The canonical SMILES for trimethyl-[(1Z,3Z)-1,2,3,4-tetrakis(1,3,2-benzodioxaborol-2-yl)-4-trimethylsilylbuta-1,3-dienyl]silane is C[Si](C)(C)/C(B1Oc2ccccc2O1)=C(B1Oc2ccccc2O1)\C(B1Oc2ccccc2O1)=C(\B1Oc2ccccc2O1)[Si](C)(C)C.
What is the InChIKey of trimethyl-[(1Z,3Z)-1,2,3,4-tetrakis(1,3,2-benzodioxaborol-2-yl)-4-trimethylsilylbuta-1,3-dienyl]silane?
The InChIKey is HTUHPHSWVLJCOS-FMWAKIAMSA-N. The full InChI is InChI=1S/C34H34B4O8Si2/c1-47(2,3)33(37-43-27-19-11-12-20-28(27)44-37)31(35-39-23-15-7-8-16-24(23)40-35)32(36-41-25-17-9-10-18-26(25)42-36)34(48(4,5)6)38-45-29-21-13-14-22-30(29)46-38/h7-22H,1-6H3/b33-31+,34-32+.
What are the key properties of trimethyl-[(1Z,3Z)-1,2,3,4-tetrakis(1,3,2-benzodioxaborol-2-yl)-4-trimethylsilylbuta-1,3-dienyl]silane?
trimethyl-[(1Z,3Z)-1,2,3,4-tetrakis(1,3,2-benzodioxaborol-2-yl)-4-trimethylsilylbuta-1,3-dienyl]silane has a molecular weight of 670.06 g/mol, XLogP of 7.33, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[(1Z,3Z)-1,2,3,4-tetrakis(1,3,2-benzodioxaborol-2-yl)-4-trimethylsilylbuta-1,3-dienyl]silane is sourced from PubChem (CID 134904208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).