lithium;alumane;azanide;2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)acetic acid;bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;carbanide;hydride;tris(iridium);oxolane;4-pyridin-2-ylbenzene-5-ide-1-carbaldehyde;(4-pyridin-2-ylbenzene-5-id-1-yl)methanol;(4-pyridin-2-ylbenzene-5-id-1-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate

C72H100AlIr3LiN9O11-15 — CID 158120775

About lithium;alumane;azanide;2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)acetic acid;bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;carbanide;hydride;tris(iridium);oxolane;4-pyridin-2-ylbenzene-5-ide-1-carbaldehyde;(4-pyridin-2-ylbenzene-5-id-1-yl)methanol;(4-pyridin-2-ylbenzene-5-id-1-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate

lithium;alumane;azanide;2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)acetic acid;bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;carbanide;hydride;tris(iridium);oxolane;4-pyridin-2-ylbenzene-5-ide-1-carbaldehyde;(4-pyridin-2-ylbenzene-5-id-1-yl)methanol;(4-pyridin-2-ylbenzene-5-id-1-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 158120775) has the molecular formula C72H100AlIr3LiN9O11-15 and a molecular weight of 1878.22 g/mol. Its IUPAC name is lithium;alumane;azanide;2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)acetic acid;bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;carbanide;hydride;tris(iridium);oxolane;4-pyridin-2-ylbenzene-5-ide-1-carbaldehyde;(4-pyridin-2-ylbenzene-5-id-1-yl)methanol;(4-pyridin-2-ylbenzene-5-id-1-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

• Compound Name: lithium;alumane;azanide;2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)acetic acid;bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;carbanide;hydride;tris(iridium);oxolane;4-pyridin-2-ylbenzene-5-ide-1-carbaldehyde;(4-pyridin-2-ylbenzene-5-id-1-yl)methanol;(4-pyridin-2-ylbenzene-5-id-1-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
• PubChem CID: 158120775
• Molecular Formula: C72H100AlIr3LiN9O11-15
• Molecular Weight: 1878.22 g/mol
• Exact Mass: 1879.65
• IUPAC Name: lithium;alumane;azanide;2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)acetic acid;bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;carbanide;hydride;tris(iridium);oxolane;4-pyridin-2-ylbenzene-5-ide-1-carbaldehyde;(4-pyridin-2-ylbenzene-5-id-1-yl)methanol;(4-pyridin-2-ylbenzene-5-id-1-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
• SMILES: C1CCOC1.O=C(O)C1CC2C=CC1C2.O=C(O)COC(=O)C1CC2C=CC1C2.O=C(OCc1c[c-]c(-c2ccccn2)cc1)C1CC2C=CC1C2.O=Cc1c[c-]c(-c2ccccn2)cc1.OCc1c[c-]c(-c2ccccn2)cc1.[AlH3].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[H-].[Ir].[Ir].[Ir].[Li+].[NH2-].[NH2-].[NH2-].[NH2-].[NH2-].[NH2-]
• InChI: InChI=1S/C20H18NO2.C12H10NO.C12H8NO.C10H12O4.C8H10O2.C4H8O.6CH3.Al.3Ir.Li.6H2N.4H/c22-20(18-12-15-6-9-17(18)11-15)23-13-14-4-7-16(8-5-14)19-3-1-2-10-21-19;2*14-9-10-4-6-11(7-5-10)12-3-1-2-8-13-12;11-9(12)5-14-10(13)8-4-6-1-2-7(8)3-6;9-8(10)7-4-5-1-2-6(7)3-5;1-2-4-5-3-1;;;;;;;;;;;;;;;;;;;;;/h1-7,9-10,15,17-18H,11-13H2;1-6,8,14H,9H2;1-6,8-9H;1-2,6-8H,3-5H2,(H,11,12);1-2,5-7H,3-4H2,(H,9,10);1-4H2;6*1H3;;;;;;6*1H2;;;;/q3*-1;;;;6*-1;;;;;+1;6*-1;;;;-1
• InChIKey: WQLGDPUVVRHFJW-UHFFFAOYSA-N
• XLogP: 14.04
• TPSA: 413.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1878.22
LogP ≤ 5	14.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;alumane;azanide;2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)acetic acid;bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;carbanide;hydride;tris(iridium);oxolane;4-pyridin-2-ylbenzene-5-ide-1-carbaldehyde;(4-pyridin-2-ylbenzene-5-id-1-yl)methanol;(4-pyridin-2-ylbenzene-5-id-1-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?

The IUPAC name of lithium;alumane;azanide;2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)acetic acid;bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;carbanide;hydride;tris(iridium);oxolane;4-pyridin-2-ylbenzene-5-ide-1-carbaldehyde;(4-pyridin-2-ylbenzene-5-id-1-yl)methanol;(4-pyridin-2-ylbenzene-5-id-1-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 158120775) is lithium;alumane;azanide;2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)acetic acid;bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;carbanide;hydride;tris(iridium);oxolane;4-pyridin-2-ylbenzene-5-ide-1-carbaldehyde;(4-pyridin-2-ylbenzene-5-id-1-yl)methanol;(4-pyridin-2-ylbenzene-5-id-1-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate.

What is the SMILES notation for lithium;alumane;azanide;2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)acetic acid;bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;carbanide;hydride;tris(iridium);oxolane;4-pyridin-2-ylbenzene-5-ide-1-carbaldehyde;(4-pyridin-2-ylbenzene-5-id-1-yl)methanol;(4-pyridin-2-ylbenzene-5-id-1-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?

The canonical SMILES for lithium;alumane;azanide;2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)acetic acid;bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;carbanide;hydride;tris(iridium);oxolane;4-pyridin-2-ylbenzene-5-ide-1-carbaldehyde;(4-pyridin-2-ylbenzene-5-id-1-yl)methanol;(4-pyridin-2-ylbenzene-5-id-1-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate is C1CCOC1.O=C(O)C1CC2C=CC1C2.O=C(O)COC(=O)C1CC2C=CC1C2.O=C(OCc1c[c-]c(-c2ccccn2)cc1)C1CC2C=CC1C2.O=Cc1c[c-]c(-c2ccccn2)cc1.OCc1c[c-]c(-c2ccccn2)cc1.[AlH3].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[H-].[Ir].[Ir].[Ir].[Li+].[NH2-].[NH2-].[NH2-].[NH2-].[NH2-].[NH2-].

What is the InChIKey of lithium;alumane;azanide;2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)acetic acid;bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;carbanide;hydride;tris(iridium);oxolane;4-pyridin-2-ylbenzene-5-ide-1-carbaldehyde;(4-pyridin-2-ylbenzene-5-id-1-yl)methanol;(4-pyridin-2-ylbenzene-5-id-1-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?

The InChIKey is WQLGDPUVVRHFJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18NO2.C12H10NO.C12H8NO.C10H12O4.C8H10O2.C4H8O.6CH3.Al.3Ir.Li.6H2N.4H/c22-20(18-12-15-6-9-17(18)11-15)23-13-14-4-7-16(8-5-14)19-3-1-2-10-21-19;2*14-9-10-4-6-11(7-5-10)12-3-1-2-8-13-12;11-9(12)5-14-10(13)8-4-6-1-2-7(8)3-6;9-8(10)7-4-5-1-2-6(7)3-5;1-2-4-5-3-1;;;;;;;;;;;;;;;;;;;;;/h1-7,9-10,15,17-18H,11-13H2;1-6,8,14H,9H2;1-6,8-9H;1-2,6-8H,3-5H2,(H,11,12);1-2,5-7H,3-4H2,(H,9,10);1-4H2;6*1H3;;;;;;6*1H2;;;;/q3*-1;;;;6*-1;;;;;+1;6*-1;;;;-1.

What are the key properties of lithium;alumane;azanide;2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)acetic acid;bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;carbanide;hydride;tris(iridium);oxolane;4-pyridin-2-ylbenzene-5-ide-1-carbaldehyde;(4-pyridin-2-ylbenzene-5-id-1-yl)methanol;(4-pyridin-2-ylbenzene-5-id-1-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?

lithium;alumane;azanide;2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)acetic acid;bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;carbanide;hydride;tris(iridium);oxolane;4-pyridin-2-ylbenzene-5-ide-1-carbaldehyde;(4-pyridin-2-ylbenzene-5-id-1-yl)methanol;(4-pyridin-2-ylbenzene-5-id-1-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 1878.22 g/mol, XLogP of 14.04, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;alumane;azanide;2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)acetic acid;bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;carbanide;hydride;tris(iridium);oxolane;4-pyridin-2-ylbenzene-5-ide-1-carbaldehyde;(4-pyridin-2-ylbenzene-5-id-1-yl)methanol;(4-pyridin-2-ylbenzene-5-id-1-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 158120775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).