but-2-yne;chloro(hydrido)ruthenium;[5-[di(propan-2-yl)phosphaniumylmethyl]acridin-4-yl]methyl-di(propan-2-yl)phosphanium;methane;methanone;nona-1,3,5,7-tetrayne;octa-2,4,6-triyne;penta-1,3-diyne

C57H74ClNOP2Ru+ — CID 161226092

About but-2-yne;chloro(hydrido)ruthenium;[5-[di(propan-2-yl)phosphaniumylmethyl]acridin-4-yl]methyl-di(propan-2-yl)phosphanium;methane;methanone;nona-1,3,5,7-tetrayne;octa-2,4,6-triyne;penta-1,3-diyne

but-2-yne;chloro(hydrido)ruthenium;[5-[di(propan-2-yl)phosphaniumylmethyl]acridin-4-yl]methyl-di(propan-2-yl)phosphanium;methane;methanone;nona-1,3,5,7-tetrayne;octa-2,4,6-triyne;penta-1,3-diyne (PubChem CID 161226092) has the molecular formula C57H74ClNOP2Ru+ and a molecular weight of 987.70 g/mol. Its IUPAC name is but-2-yne;chloro(hydrido)ruthenium;[5-[di(propan-2-yl)phosphaniumylmethyl]acridin-4-yl]methyl-di(propan-2-yl)phosphanium;methane;methanone;nona-1,3,5,7-tetrayne;octa-2,4,6-triyne;penta-1,3-diyne.

Molecular Properties

• Compound Name: but-2-yne;chloro(hydrido)ruthenium;[5-[di(propan-2-yl)phosphaniumylmethyl]acridin-4-yl]methyl-di(propan-2-yl)phosphanium;methane;methanone;nona-1,3,5,7-tetrayne;octa-2,4,6-triyne;penta-1,3-diyne
• PubChem CID: 161226092
• Molecular Formula: C57H74ClNOP2Ru+
• Molecular Weight: 987.70 g/mol
• Exact Mass: 987.40
• IUPAC Name: but-2-yne;chloro(hydrido)ruthenium;[5-[di(propan-2-yl)phosphaniumylmethyl]acridin-4-yl]methyl-di(propan-2-yl)phosphanium;methane;methanone;nona-1,3,5,7-tetrayne;octa-2,4,6-triyne;penta-1,3-diyne
• SMILES: C.C.C.C#CC#CC.C#CC#CC#CC#CC.CC#CC.CC#CC#CC#CC.CC(C)[PH+](Cc1cccc2cc3cccc(C[PH+](C(C)C)C(C)C)c3nc12)C(C)C.Cl[Ru].[CH-]=O
• InChI: InChI=1S/C27H39NP2.C9H4.C8H6.C5H4.C4H6.CHO.3CH4.ClH.Ru/c1-18(2)29(19(3)4)16-24-13-9-11-22-15-23-12-10-14-25(27(23)28-26(22)24)17-30(20(5)6)21(7)8;1-3-5-7-9-8-6-4-2;1-3-5-7-8-6-4-2;1-3-5-4-2;1-3-4-2;1-2;;;;;/h9-15,18-21H,16-17H2,1-8H3;1H,2H3;1-2H3;1H,2H3;1-2H3;1H;3*1H4;1H;/q;;;;;-1;;;;;+1/p+1
• InChIKey: AAIOEOCWGOZUFL-UHFFFAOYSA-O
• XLogP: 14.13
• TPSA: 29.96 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	987.70
LogP ≤ 5	14.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of but-2-yne;chloro(hydrido)ruthenium;[5-[di(propan-2-yl)phosphaniumylmethyl]acridin-4-yl]methyl-di(propan-2-yl)phosphanium;methane;methanone;nona-1,3,5,7-tetrayne;octa-2,4,6-triyne;penta-1,3-diyne?

The IUPAC name of but-2-yne;chloro(hydrido)ruthenium;[5-[di(propan-2-yl)phosphaniumylmethyl]acridin-4-yl]methyl-di(propan-2-yl)phosphanium;methane;methanone;nona-1,3,5,7-tetrayne;octa-2,4,6-triyne;penta-1,3-diyne (CID 161226092) is but-2-yne;chloro(hydrido)ruthenium;[5-[di(propan-2-yl)phosphaniumylmethyl]acridin-4-yl]methyl-di(propan-2-yl)phosphanium;methane;methanone;nona-1,3,5,7-tetrayne;octa-2,4,6-triyne;penta-1,3-diyne.

What is the SMILES notation for but-2-yne;chloro(hydrido)ruthenium;[5-[di(propan-2-yl)phosphaniumylmethyl]acridin-4-yl]methyl-di(propan-2-yl)phosphanium;methane;methanone;nona-1,3,5,7-tetrayne;octa-2,4,6-triyne;penta-1,3-diyne?

The canonical SMILES for but-2-yne;chloro(hydrido)ruthenium;[5-[di(propan-2-yl)phosphaniumylmethyl]acridin-4-yl]methyl-di(propan-2-yl)phosphanium;methane;methanone;nona-1,3,5,7-tetrayne;octa-2,4,6-triyne;penta-1,3-diyne is C.C.C.C#CC#CC.C#CC#CC#CC#CC.CC#CC.CC#CC#CC#CC.CC(C)[PH+](Cc1cccc2cc3cccc(C[PH+](C(C)C)C(C)C)c3nc12)C(C)C.Cl[Ru].[CH-]=O.

What is the InChIKey of but-2-yne;chloro(hydrido)ruthenium;[5-[di(propan-2-yl)phosphaniumylmethyl]acridin-4-yl]methyl-di(propan-2-yl)phosphanium;methane;methanone;nona-1,3,5,7-tetrayne;octa-2,4,6-triyne;penta-1,3-diyne?

The InChIKey is AAIOEOCWGOZUFL-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H39NP2.C9H4.C8H6.C5H4.C4H6.CHO.3CH4.ClH.Ru/c1-18(2)29(19(3)4)16-24-13-9-11-22-15-23-12-10-14-25(27(23)28-26(22)24)17-30(20(5)6)21(7)8;1-3-5-7-9-8-6-4-2;1-3-5-7-8-6-4-2;1-3-5-4-2;1-3-4-2;1-2;;;;;/h9-15,18-21H,16-17H2,1-8H3;1H,2H3;1-2H3;1H,2H3;1-2H3;1H;3*1H4;1H;/q;;;;;-1;;;;;+1/p+1.

What are the key properties of but-2-yne;chloro(hydrido)ruthenium;[5-[di(propan-2-yl)phosphaniumylmethyl]acridin-4-yl]methyl-di(propan-2-yl)phosphanium;methane;methanone;nona-1,3,5,7-tetrayne;octa-2,4,6-triyne;penta-1,3-diyne?

but-2-yne;chloro(hydrido)ruthenium;[5-[di(propan-2-yl)phosphaniumylmethyl]acridin-4-yl]methyl-di(propan-2-yl)phosphanium;methane;methanone;nona-1,3,5,7-tetrayne;octa-2,4,6-triyne;penta-1,3-diyne has a molecular weight of 987.70 g/mol, XLogP of 14.13, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for but-2-yne;chloro(hydrido)ruthenium;[5-[di(propan-2-yl)phosphaniumylmethyl]acridin-4-yl]methyl-di(propan-2-yl)phosphanium;methane;methanone;nona-1,3,5,7-tetrayne;octa-2,4,6-triyne;penta-1,3-diyne is sourced from PubChem (CID 161226092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).