4,5-dicyclohexyl-2-(4,6-dimethyl-7-methylidenenonan-3-yl)-1,3,2-dioxaborolane

C26H47BO2 — CID 85259566

IUPAC4,5-dicyclohexyl-2-(4,6-dimethyl-7-methylidenenonan-3-yl)-1,3,2-dioxaborolane
SMILESC=C(CC)C(C)CC(C)C(CC)B1OC(C2CCCCC2)C(C2CCCCC2)O1
InChIInChI=1S/C26H47BO2/c1-6-19(3)20(4)18-21(5)24(7-2)27-28-25(22-14-10-8-11-15-22)26(29-27)23-16-12-9-13-17-23/h20-26H,3,6-18H2,1-2,4-5H3
InChIKeyVBKATSDQNRLNDX-UHFFFAOYSA-N
MW402.47 g/mol
LogP7.83
Rot. Bonds9

About 4,5-dicyclohexyl-2-(4,6-dimethyl-7-methylidenenonan-3-yl)-1,3,2-dioxaborolane

4,5-dicyclohexyl-2-(4,6-dimethyl-7-methylidenenonan-3-yl)-1,3,2-dioxaborolane (PubChem CID 85259566) has the molecular formula C26H47BO2 and a molecular weight of 402.47 g/mol. Its IUPAC name is 4,5-dicyclohexyl-2-(4,6-dimethyl-7-methylidenenonan-3-yl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,5-dicyclohexyl-2-(4,6-dimethyl-7-methylidenenonan-3-yl)-1,3,2-dioxaborolane
PubChem CID85259566
Molecular FormulaC26H47BO2
Molecular Weight402.47 g/mol
Exact Mass402.37
IUPAC Name4,5-dicyclohexyl-2-(4,6-dimethyl-7-methylidenenonan-3-yl)-1,3,2-dioxaborolane
SMILESC=C(CC)C(C)CC(C)C(CC)B1OC(C2CCCCC2)C(C2CCCCC2)O1
InChIInChI=1S/C26H47BO2/c1-6-19(3)20(4)18-21(5)24(7-2)27-28-25(22-14-10-8-11-15-22)26(29-27)23-16-12-9-13-17-23/h20-26H,3,6-18H2,1-2,4-5H3
InChIKeyVBKATSDQNRLNDX-UHFFFAOYSA-N
XLogP7.83
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.47
LogP ≤ 57.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4R,5R)-4,5-dicyclohexyl-2-[(2S)-2-methyl-3-methylidenepentyl]-1,3,2-dioxaborolane
CID 10544534
(4R,5R)-4,5-dicyclohexyl-2-[(2R)-3-methylidenepentan-2-yl]-1,3,2-dioxaborolane
CID 10567537
(4S,5S)-4,5-dicyclohexyl-2-[(Z,2S)-pent-3-en-2-yl]-1,3,2-dioxaborolane
CID 10924722
(4R,5R)-4,5-dicyclohexyl-2-[(Z,2R)-pent-3-en-2-yl]-1,3,2-dioxaborolane
CID 10935585
(4S,5S)-4,5-dicyclohexyl-2-[(E,2S)-4-methyloct-3-en-2-yl]-1,3,2-dioxaborolane
CID 15083766
(4S,5S)-4,5-dicyclohexyl-2-[(Z,2S)-4-methyloct-3-en-2-yl]-1,3,2-dioxaborolane
CID 15083767
(4R,5R)-2-[(1S,3S)-1-chloro-3-methyl-4-methylidenehexyl]-4,5-dicyclohexyl-1,3,2-dioxaborolane
CID 15378488
(4R,5R)-2-[(2R)-but-3-en-2-yl]-4,5-dicyclohexyl-1,3,2-dioxaborolane
CID 101514314
trans-(4R,5R)-2-(chloromethyl)-4,5-dicyclohexyl-2-[(2R)-3-methylidenepentan-2-yl]-1,3-dioxa-2-boranuidacyclopentane
CID 134840991
(4R,5R)-4,5-dicyclohexyl-2-[(Z,2S)-pent-3-en-2-yl]-1,3,2-dioxaborolane
CID 134906402
(4S,5S)-4,5-dicyclohexyl-2-[(Z,3S)-2-methylhex-4-en-3-yl]-1,3,2-dioxaborolane
CID 134906451
(4R,5R)-2-[(Z)-but-2-enyl]-4,5-dicyclohexyl-1,3,2-dioxaborolane
CID 135082261

Frequently Asked Questions

What is the IUPAC name of 4,5-dicyclohexyl-2-(4,6-dimethyl-7-methylidenenonan-3-yl)-1,3,2-dioxaborolane?
The IUPAC name of 4,5-dicyclohexyl-2-(4,6-dimethyl-7-methylidenenonan-3-yl)-1,3,2-dioxaborolane (CID 85259566) is 4,5-dicyclohexyl-2-(4,6-dimethyl-7-methylidenenonan-3-yl)-1,3,2-dioxaborolane.
What is the SMILES notation for 4,5-dicyclohexyl-2-(4,6-dimethyl-7-methylidenenonan-3-yl)-1,3,2-dioxaborolane?
The canonical SMILES for 4,5-dicyclohexyl-2-(4,6-dimethyl-7-methylidenenonan-3-yl)-1,3,2-dioxaborolane is C=C(CC)C(C)CC(C)C(CC)B1OC(C2CCCCC2)C(C2CCCCC2)O1.
What is the InChIKey of 4,5-dicyclohexyl-2-(4,6-dimethyl-7-methylidenenonan-3-yl)-1,3,2-dioxaborolane?
The InChIKey is VBKATSDQNRLNDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H47BO2/c1-6-19(3)20(4)18-21(5)24(7-2)27-28-25(22-14-10-8-11-15-22)26(29-27)23-16-12-9-13-17-23/h20-26H,3,6-18H2,1-2,4-5H3.
What are the key properties of 4,5-dicyclohexyl-2-(4,6-dimethyl-7-methylidenenonan-3-yl)-1,3,2-dioxaborolane?
4,5-dicyclohexyl-2-(4,6-dimethyl-7-methylidenenonan-3-yl)-1,3,2-dioxaborolane has a molecular weight of 402.47 g/mol, XLogP of 7.83, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dicyclohexyl-2-(4,6-dimethyl-7-methylidenenonan-3-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 85259566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).