2,3-dimethylbutan-2-yl-[(1Z)-5-methyl-1-(4-methylcyclohex-3-en-1-ylidene)hex-4-enyl]-(4-methylpent-3-enyl)borane

C26H45B — CID 135048153

About 2,3-dimethylbutan-2-yl-[(1Z)-5-methyl-1-(4-methylcyclohex-3-en-1-ylidene)hex-4-enyl]-(4-methylpent-3-enyl)borane

2,3-dimethylbutan-2-yl-[(1Z)-5-methyl-1-(4-methylcyclohex-3-en-1-ylidene)hex-4-enyl]-(4-methylpent-3-enyl)borane (PubChem CID 135048153) has the molecular formula C26H45B and a molecular weight of 368.46 g/mol. Its IUPAC name is 2,3-dimethylbutan-2-yl-[(1Z)-5-methyl-1-(4-methylcyclohex-3-en-1-ylidene)hex-4-enyl]-(4-methylpent-3-enyl)borane.

Molecular Properties

• Compound Name: 2,3-dimethylbutan-2-yl-[(1Z)-5-methyl-1-(4-methylcyclohex-3-en-1-ylidene)hex-4-enyl]-(4-methylpent-3-enyl)borane
• PubChem CID: 135048153
• Molecular Formula: C26H45B
• Molecular Weight: 368.46 g/mol
• Exact Mass: 368.36
• IUPAC Name: 2,3-dimethylbutan-2-yl-[(1Z)-5-methyl-1-(4-methylcyclohex-3-en-1-ylidene)hex-4-enyl]-(4-methylpent-3-enyl)borane
• SMILES: CC(C)=CCCB(/C(CCC=C(C)C)=C1/CC=C(C)CC1)C(C)(C)C(C)C
• InChI: InChI=1S/C26H45B/c1-20(2)12-10-14-25(24-17-15-23(7)16-18-24)27(19-11-13-21(3)4)26(8,9)22(5)6/h12-13,15,22H,10-11,14,16-19H2,1-9H3/b25-24-
• InChIKey: GBUXTEZGXJULLT-IZHYLOQSSA-N
• XLogP: 8.99
• TPSA: 0.00 Ų
• Rotatable Bonds: 9
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	368.46
LogP ≤ 5	8.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethylbutan-2-yl-[(1Z)-5-methyl-1-(4-methylcyclohex-3-en-1-ylidene)hex-4-enyl]-(4-methylpent-3-enyl)borane?

The IUPAC name of 2,3-dimethylbutan-2-yl-[(1Z)-5-methyl-1-(4-methylcyclohex-3-en-1-ylidene)hex-4-enyl]-(4-methylpent-3-enyl)borane (CID 135048153) is 2,3-dimethylbutan-2-yl-[(1Z)-5-methyl-1-(4-methylcyclohex-3-en-1-ylidene)hex-4-enyl]-(4-methylpent-3-enyl)borane.

What is the SMILES notation for 2,3-dimethylbutan-2-yl-[(1Z)-5-methyl-1-(4-methylcyclohex-3-en-1-ylidene)hex-4-enyl]-(4-methylpent-3-enyl)borane?

The canonical SMILES for 2,3-dimethylbutan-2-yl-[(1Z)-5-methyl-1-(4-methylcyclohex-3-en-1-ylidene)hex-4-enyl]-(4-methylpent-3-enyl)borane is CC(C)=CCCB(/C(CCC=C(C)C)=C1/CC=C(C)CC1)C(C)(C)C(C)C.

What is the InChIKey of 2,3-dimethylbutan-2-yl-[(1Z)-5-methyl-1-(4-methylcyclohex-3-en-1-ylidene)hex-4-enyl]-(4-methylpent-3-enyl)borane?

The InChIKey is GBUXTEZGXJULLT-IZHYLOQSSA-N. The full InChI is InChI=1S/C26H45B/c1-20(2)12-10-14-25(24-17-15-23(7)16-18-24)27(19-11-13-21(3)4)26(8,9)22(5)6/h12-13,15,22H,10-11,14,16-19H2,1-9H3/b25-24-.

What are the key properties of 2,3-dimethylbutan-2-yl-[(1Z)-5-methyl-1-(4-methylcyclohex-3-en-1-ylidene)hex-4-enyl]-(4-methylpent-3-enyl)borane?

2,3-dimethylbutan-2-yl-[(1Z)-5-methyl-1-(4-methylcyclohex-3-en-1-ylidene)hex-4-enyl]-(4-methylpent-3-enyl)borane has a molecular weight of 368.46 g/mol, XLogP of 8.99, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dimethylbutan-2-yl-[(1Z)-5-methyl-1-(4-methylcyclohex-3-en-1-ylidene)hex-4-enyl]-(4-methylpent-3-enyl)borane is sourced from PubChem (CID 135048153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).