2-[4-(cyclohepten-1-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C19H27BO2 — CID 155629884

IUPAC2-[4-(cyclohepten-1-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(C3=CCCCCC3)cc2)OC1(C)C
InChIInChI=1S/C19H27BO2/c1-18(2)19(3,4)22-20(21-18)17-13-11-16(12-14-17)15-9-7-5-6-8-10-15/h9,11-14H,5-8,10H2,1-4H3
InChIKeyIAJXCFWNNVNWBK-UHFFFAOYSA-N
MW298.23 g/mol
LogP4.33
Rot. Bonds2

About 2-[4-(cyclohepten-1-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[4-(cyclohepten-1-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 155629884) has the molecular formula C19H27BO2 and a molecular weight of 298.23 g/mol. Its IUPAC name is 2-[4-(cyclohepten-1-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[4-(cyclohepten-1-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID155629884
Molecular FormulaC19H27BO2
Molecular Weight298.23 g/mol
Exact Mass298.21
IUPAC Name2-[4-(cyclohepten-1-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(C3=CCCCCC3)cc2)OC1(C)C
InChIInChI=1S/C19H27BO2/c1-18(2)19(3,4)22-20(21-18)17-13-11-16(12-14-17)15-9-7-5-6-8-10-15/h9,11-14H,5-8,10H2,1-4H3
InChIKeyIAJXCFWNNVNWBK-UHFFFAOYSA-N
XLogP4.33
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.23
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(cyclopenten-1-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 155629885
2-(cyclohepten-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 15486609
4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohex-3-en-1-amine
CID 140810928
2-[6-(cyclohexen-1-yl)-2,3-dimethylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 46703412
ethane;4,4,5,5-tetramethyl-2-(4-methylphenyl)-1,3,2-dioxaborolane
CID 142330584
4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]aniline
CID 176656505
4,4,5,5-tetramethyl-2-[4-[4-[(Z)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]ethenyl]phenyl]phenyl]-1,3,2-dioxaborolane
CID 177481302
1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine
CID 4961250
2-methyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydropyridazin-3-one
CID 59232418
2-[4-(2-chloroethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 176899707
2-[4-[2,5-dimethyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164738613
4,4,5,5-tetramethyl-2-[4-(3-methylphenyl)phenyl]-1,3,2-dioxaborolane
CID 131375544

Frequently Asked Questions

What is the IUPAC name of 2-[4-(cyclohepten-1-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[4-(cyclohepten-1-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 155629884) is 2-[4-(cyclohepten-1-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[4-(cyclohepten-1-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[4-(cyclohepten-1-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(c2ccc(C3=CCCCCC3)cc2)OC1(C)C.
What is the InChIKey of 2-[4-(cyclohepten-1-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is IAJXCFWNNVNWBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BO2/c1-18(2)19(3,4)22-20(21-18)17-13-11-16(12-14-17)15-9-7-5-6-8-10-15/h9,11-14H,5-8,10H2,1-4H3.
What are the key properties of 2-[4-(cyclohepten-1-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[4-(cyclohepten-1-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 298.23 g/mol, XLogP of 4.33, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cyclohepten-1-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 155629884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).