4,4,5,5-tetramethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,3-dien-1-yl]-1,3,2-dioxaborolane

C18H30B2O4 — CID 71143057

IUPAC4,4,5,5-tetramethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,3-dien-1-yl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(C2=CC=C(B3OC(C)(C)C(C)(C)O3)CC2)OC1(C)C
InChIInChI=1S/C18H30B2O4/c1-15(2)16(3,4)22-19(21-15)13-9-11-14(12-10-13)20-23-17(5,6)18(7,8)24-20/h9,11H,10,12H2,1-8H3
InChIKeyIPHDQJQTXMNMNB-UHFFFAOYSA-N
MW332.06 g/mol
LogP3.90
Rot. Bonds2

About 4,4,5,5-tetramethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,3-dien-1-yl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,3-dien-1-yl]-1,3,2-dioxaborolane (PubChem CID 71143057) has the molecular formula C18H30B2O4 and a molecular weight of 332.06 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,3-dien-1-yl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,3-dien-1-yl]-1,3,2-dioxaborolane
PubChem CID71143057
Molecular FormulaC18H30B2O4
Molecular Weight332.06 g/mol
Exact Mass332.23
IUPAC Name4,4,5,5-tetramethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,3-dien-1-yl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(C2=CC=C(B3OC(C)(C)C(C)(C)O3)CC2)OC1(C)C
InChIInChI=1S/C18H30B2O4/c1-15(2)16(3,4)22-19(21-15)13-9-11-14(12-10-13)20-23-17(5,6)18(7,8)24-20/h9,11H,10,12H2,1-8H3
InChIKeyIPHDQJQTXMNMNB-UHFFFAOYSA-N
XLogP3.90
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.06
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4,4,5,5-tetramethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,3-dien-1-yl]-1,3,2-dioxaborolane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,3-dien-1-yl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,3-dien-1-yl]-1,3,2-dioxaborolane (CID 71143057) is 4,4,5,5-tetramethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,3-dien-1-yl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,3-dien-1-yl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,3-dien-1-yl]-1,3,2-dioxaborolane is CC1(C)OB(C2=CC=C(B3OC(C)(C)C(C)(C)O3)CC2)OC1(C)C.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,3-dien-1-yl]-1,3,2-dioxaborolane?
The InChIKey is IPHDQJQTXMNMNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30B2O4/c1-15(2)16(3,4)22-19(21-15)13-9-11-14(12-10-13)20-23-17(5,6)18(7,8)24-20/h9,11H,10,12H2,1-8H3.
What are the key properties of 4,4,5,5-tetramethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,3-dien-1-yl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,3-dien-1-yl]-1,3,2-dioxaborolane has a molecular weight of 332.06 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,3-dien-1-yl]-1,3,2-dioxaborolane is sourced from PubChem (CID 71143057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).