ethane;1-methyl-2-(3-methyl-2-bicyclo[4.1.0]hepta-2,4-dienyl)pyridin-1-ium;1-methyl-2-(4-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)pyridin-1-ium;1-methyl-2-(3-methyl-1-borabicyclo[4.1.0]hepta-2,4-dien-2-yl)pyridin-1-ium;1-methyl-2-(4-methyl-1-borabicyclo[4.1.0]hepta-2,4-dien-5-yl)pyridin-1-ium;3-methyl-2-(2-methylphenyl)-3-azonia-1,6-diborabicyclo[4.1.0]hepta-2,4-diene;prop-1-yne

C89H140B4N5+5 — CID 162268103

About ethane;1-methyl-2-(3-methyl-2-bicyclo[4.1.0]hepta-2,4-dienyl)pyridin-1-ium;1-methyl-2-(4-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)pyridin-1-ium;1-methyl-2-(3-methyl-1-borabicyclo[4.1.0]hepta-2,4-dien-2-yl)pyridin-1-ium;1-methyl-2-(4-methyl-1-borabicyclo[4.1.0]hepta-2,4-dien-5-yl)pyridin-1-ium;3-methyl-2-(2-methylphenyl)-3-azonia-1,6-diborabicyclo[4.1.0]hepta-2,4-diene;prop-1-yne

ethane;1-methyl-2-(3-methyl-2-bicyclo[4.1.0]hepta-2,4-dienyl)pyridin-1-ium;1-methyl-2-(4-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)pyridin-1-ium;1-methyl-2-(3-methyl-1-borabicyclo[4.1.0]hepta-2,4-dien-2-yl)pyridin-1-ium;1-methyl-2-(4-methyl-1-borabicyclo[4.1.0]hepta-2,4-dien-5-yl)pyridin-1-ium;3-methyl-2-(2-methylphenyl)-3-azonia-1,6-diborabicyclo[4.1.0]hepta-2,4-diene;prop-1-yne (PubChem CID 162268103) has the molecular formula C89H140B4N5+5 and a molecular weight of 1323.38 g/mol. Its IUPAC name is ethane;1-methyl-2-(3-methyl-2-bicyclo[4.1.0]hepta-2,4-dienyl)pyridin-1-ium;1-methyl-2-(4-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)pyridin-1-ium;1-methyl-2-(3-methyl-1-borabicyclo[4.1.0]hepta-2,4-dien-2-yl)pyridin-1-ium;1-methyl-2-(4-methyl-1-borabicyclo[4.1.0]hepta-2,4-dien-5-yl)pyridin-1-ium;3-methyl-2-(2-methylphenyl)-3-azonia-1,6-diborabicyclo[4.1.0]hepta-2,4-diene;prop-1-yne.

Molecular Properties

• Compound Name: ethane;1-methyl-2-(3-methyl-2-bicyclo[4.1.0]hepta-2,4-dienyl)pyridin-1-ium;1-methyl-2-(4-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)pyridin-1-ium;1-methyl-2-(3-methyl-1-borabicyclo[4.1.0]hepta-2,4-dien-2-yl)pyridin-1-ium;1-methyl-2-(4-methyl-1-borabicyclo[4.1.0]hepta-2,4-dien-5-yl)pyridin-1-ium;3-methyl-2-(2-methylphenyl)-3-azonia-1,6-diborabicyclo[4.1.0]hepta-2,4-diene;prop-1-yne
• PubChem CID: 162268103
• Molecular Formula: C89H140B4N5+5
• Molecular Weight: 1323.38 g/mol
• Exact Mass: 1323.15
• IUPAC Name: ethane;1-methyl-2-(3-methyl-2-bicyclo[4.1.0]hepta-2,4-dienyl)pyridin-1-ium;1-methyl-2-(4-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)pyridin-1-ium;1-methyl-2-(3-methyl-1-borabicyclo[4.1.0]hepta-2,4-dien-2-yl)pyridin-1-ium;1-methyl-2-(4-methyl-1-borabicyclo[4.1.0]hepta-2,4-dien-5-yl)pyridin-1-ium;3-methyl-2-(2-methylphenyl)-3-azonia-1,6-diborabicyclo[4.1.0]hepta-2,4-diene;prop-1-yne
• SMILES: C#CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC1=C(c2cccc[n+]2C)B2CC2C=C1.CC1=C(c2cccc[n+]2C)C2CB2C=C1.CC1=C(c2cccc[n+]2C)C2CC2C=C1.CC1=CC2CC2C=C1c1cccc[n+]1C.Cc1ccccc1C1=[N+](C)C=CB2CB21
• InChI: InChI=1S/2C14H16N.2C13H15BN.C12H14B2N.C3H4.10C2H6/c1-10-6-7-11-9-12(11)14(10)13-5-3-4-8-15(13)2;1-10-7-11-8-12(11)9-13(10)14-5-3-4-6-15(14)2;1-10-6-7-14-9-11(14)13(10)12-5-3-4-8-15(12)2;1-10-6-7-11-9-14(11)13(10)12-5-3-4-8-15(12)2;1-10-5-3-4-6-11(10)12-14-9-13(14)7-8-15(12)2;1-3-2;10*1-2/h3-8,11-12H,9H2,1-2H3;3-7,9,11-12H,8H2,1-2H3;2*3-8,11H,9H2,1-2H3;3-8H,9H2,1-2H3;1H,2H3;10*1-2H3/q5*+1
• InChIKey: IQCHQFKSOPIQRT-UHFFFAOYSA-N
• XLogP: 22.08
• TPSA: 18.53 Ų
• Rotatable Bonds: 5
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1323.38
LogP ≤ 5	22.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;1-methyl-2-(3-methyl-2-bicyclo[4.1.0]hepta-2,4-dienyl)pyridin-1-ium;1-methyl-2-(4-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)pyridin-1-ium;1-methyl-2-(3-methyl-1-borabicyclo[4.1.0]hepta-2,4-dien-2-yl)pyridin-1-ium;1-methyl-2-(4-methyl-1-borabicyclo[4.1.0]hepta-2,4-dien-5-yl)pyridin-1-ium;3-methyl-2-(2-methylphenyl)-3-azonia-1,6-diborabicyclo[4.1.0]hepta-2,4-diene;prop-1-yne?

The IUPAC name of ethane;1-methyl-2-(3-methyl-2-bicyclo[4.1.0]hepta-2,4-dienyl)pyridin-1-ium;1-methyl-2-(4-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)pyridin-1-ium;1-methyl-2-(3-methyl-1-borabicyclo[4.1.0]hepta-2,4-dien-2-yl)pyridin-1-ium;1-methyl-2-(4-methyl-1-borabicyclo[4.1.0]hepta-2,4-dien-5-yl)pyridin-1-ium;3-methyl-2-(2-methylphenyl)-3-azonia-1,6-diborabicyclo[4.1.0]hepta-2,4-diene;prop-1-yne (CID 162268103) is ethane;1-methyl-2-(3-methyl-2-bicyclo[4.1.0]hepta-2,4-dienyl)pyridin-1-ium;1-methyl-2-(4-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)pyridin-1-ium;1-methyl-2-(3-methyl-1-borabicyclo[4.1.0]hepta-2,4-dien-2-yl)pyridin-1-ium;1-methyl-2-(4-methyl-1-borabicyclo[4.1.0]hepta-2,4-dien-5-yl)pyridin-1-ium;3-methyl-2-(2-methylphenyl)-3-azonia-1,6-diborabicyclo[4.1.0]hepta-2,4-diene;prop-1-yne.

What is the SMILES notation for ethane;1-methyl-2-(3-methyl-2-bicyclo[4.1.0]hepta-2,4-dienyl)pyridin-1-ium;1-methyl-2-(4-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)pyridin-1-ium;1-methyl-2-(3-methyl-1-borabicyclo[4.1.0]hepta-2,4-dien-2-yl)pyridin-1-ium;1-methyl-2-(4-methyl-1-borabicyclo[4.1.0]hepta-2,4-dien-5-yl)pyridin-1-ium;3-methyl-2-(2-methylphenyl)-3-azonia-1,6-diborabicyclo[4.1.0]hepta-2,4-diene;prop-1-yne?

The canonical SMILES for ethane;1-methyl-2-(3-methyl-2-bicyclo[4.1.0]hepta-2,4-dienyl)pyridin-1-ium;1-methyl-2-(4-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)pyridin-1-ium;1-methyl-2-(3-methyl-1-borabicyclo[4.1.0]hepta-2,4-dien-2-yl)pyridin-1-ium;1-methyl-2-(4-methyl-1-borabicyclo[4.1.0]hepta-2,4-dien-5-yl)pyridin-1-ium;3-methyl-2-(2-methylphenyl)-3-azonia-1,6-diborabicyclo[4.1.0]hepta-2,4-diene;prop-1-yne is C#CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC1=C(c2cccc[n+]2C)B2CC2C=C1.CC1=C(c2cccc[n+]2C)C2CB2C=C1.CC1=C(c2cccc[n+]2C)C2CC2C=C1.CC1=CC2CC2C=C1c1cccc[n+]1C.Cc1ccccc1C1=[N+](C)C=CB2CB21.

What is the InChIKey of ethane;1-methyl-2-(3-methyl-2-bicyclo[4.1.0]hepta-2,4-dienyl)pyridin-1-ium;1-methyl-2-(4-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)pyridin-1-ium;1-methyl-2-(3-methyl-1-borabicyclo[4.1.0]hepta-2,4-dien-2-yl)pyridin-1-ium;1-methyl-2-(4-methyl-1-borabicyclo[4.1.0]hepta-2,4-dien-5-yl)pyridin-1-ium;3-methyl-2-(2-methylphenyl)-3-azonia-1,6-diborabicyclo[4.1.0]hepta-2,4-diene;prop-1-yne?

The InChIKey is IQCHQFKSOPIQRT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H16N.2C13H15BN.C12H14B2N.C3H4.10C2H6/c1-10-6-7-11-9-12(11)14(10)13-5-3-4-8-15(13)2;1-10-7-11-8-12(11)9-13(10)14-5-3-4-6-15(14)2;1-10-6-7-14-9-11(14)13(10)12-5-3-4-8-15(12)2;1-10-6-7-11-9-14(11)13(10)12-5-3-4-8-15(12)2;1-10-5-3-4-6-11(10)12-14-9-13(14)7-8-15(12)2;1-3-2;10*1-2/h3-8,11-12H,9H2,1-2H3;3-7,9,11-12H,8H2,1-2H3;2*3-8,11H,9H2,1-2H3;3-8H,9H2,1-2H3;1H,2H3;10*1-2H3/q5*+1;;;;;;;;;;;.

What are the key properties of ethane;1-methyl-2-(3-methyl-2-bicyclo[4.1.0]hepta-2,4-dienyl)pyridin-1-ium;1-methyl-2-(4-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)pyridin-1-ium;1-methyl-2-(3-methyl-1-borabicyclo[4.1.0]hepta-2,4-dien-2-yl)pyridin-1-ium;1-methyl-2-(4-methyl-1-borabicyclo[4.1.0]hepta-2,4-dien-5-yl)pyridin-1-ium;3-methyl-2-(2-methylphenyl)-3-azonia-1,6-diborabicyclo[4.1.0]hepta-2,4-diene;prop-1-yne?

ethane;1-methyl-2-(3-methyl-2-bicyclo[4.1.0]hepta-2,4-dienyl)pyridin-1-ium;1-methyl-2-(4-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)pyridin-1-ium;1-methyl-2-(3-methyl-1-borabicyclo[4.1.0]hepta-2,4-dien-2-yl)pyridin-1-ium;1-methyl-2-(4-methyl-1-borabicyclo[4.1.0]hepta-2,4-dien-5-yl)pyridin-1-ium;3-methyl-2-(2-methylphenyl)-3-azonia-1,6-diborabicyclo[4.1.0]hepta-2,4-diene;prop-1-yne has a molecular weight of 1323.38 g/mol, XLogP of 22.08, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;1-methyl-2-(3-methyl-2-bicyclo[4.1.0]hepta-2,4-dienyl)pyridin-1-ium;1-methyl-2-(4-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl)pyridin-1-ium;1-methyl-2-(3-methyl-1-borabicyclo[4.1.0]hepta-2,4-dien-2-yl)pyridin-1-ium;1-methyl-2-(4-methyl-1-borabicyclo[4.1.0]hepta-2,4-dien-5-yl)pyridin-1-ium;3-methyl-2-(2-methylphenyl)-3-azonia-1,6-diborabicyclo[4.1.0]hepta-2,4-diene;prop-1-yne is sourced from PubChem (CID 162268103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).