1,4-bis[2-[1-methyl-4-(4-methylcyclohexyl)cyclohexyl]ethynyl]benzene;carbanide;1,4-diiodobenzene;1-ethynyl-1-methyl-4-(4-methylcyclohexyl)cyclohexane;methane;palladium

C62H91I2Pd- — CID 158365133

IUPAC1,4-bis[2-[1-methyl-4-(4-methylcyclohexyl)cyclohexyl]ethynyl]benzene;carbanide;1,4-diiodobenzene;1-ethynyl-1-methyl-4-(4-methylcyclohexyl)cyclohexane;methane;palladium
SMILESC.C#CC1(C)CCC(C2CCC(C)CC2)CC1.CC1CCC(C2CCC(C)(C#Cc3ccc(C#CC4(C)CCC(C5CCC(C)CC5)CC4)cc3)CC2)CC1.Ic1ccc(I)cc1.[CH3-].[Pd]
InChIInChI=1S/C38H54.C16H26.C6H4I2.CH4.CH3.Pd/c1-29-5-13-33(14-6-29)35-19-25-37(3,26-20-35)23-17-31-9-11-32(12-10-31)18-24-38(4)27-21-36(22-28-38)34-15-7-30(2)8-16-34;1-4-16(3)11-9-15(10-12-16)14-7-5-13(2)6-8-14;7-5-1-2-6(8)4-3-5;;;/h9-12,29-30,33-36H,5-8,13-16,19-22,25-28H2,1-4H3;1,13-15H,5-12H2,2-3H3;1-4H;1H4;1H3;/q;;;;-1;
InChIKeyNZDVTQAMFIKBKX-UHFFFAOYSA-N
MW1196.64 g/mol
LogP19.06
Rot. Bonds3

About 1,4-bis[2-[1-methyl-4-(4-methylcyclohexyl)cyclohexyl]ethynyl]benzene;carbanide;1,4-diiodobenzene;1-ethynyl-1-methyl-4-(4-methylcyclohexyl)cyclohexane;methane;palladium

1,4-bis[2-[1-methyl-4-(4-methylcyclohexyl)cyclohexyl]ethynyl]benzene;carbanide;1,4-diiodobenzene;1-ethynyl-1-methyl-4-(4-methylcyclohexyl)cyclohexane;methane;palladium (PubChem CID 158365133) has the molecular formula C62H91I2Pd- and a molecular weight of 1196.64 g/mol. Its IUPAC name is 1,4-bis[2-[1-methyl-4-(4-methylcyclohexyl)cyclohexyl]ethynyl]benzene;carbanide;1,4-diiodobenzene;1-ethynyl-1-methyl-4-(4-methylcyclohexyl)cyclohexane;methane;palladium.

Molecular Properties

Compound Name1,4-bis[2-[1-methyl-4-(4-methylcyclohexyl)cyclohexyl]ethynyl]benzene;carbanide;1,4-diiodobenzene;1-ethynyl-1-methyl-4-(4-methylcyclohexyl)cyclohexane;methane;palladium
PubChem CID158365133
Molecular FormulaC62H91I2Pd-
Molecular Weight1196.64 g/mol
Exact Mass1195.43
IUPAC Name1,4-bis[2-[1-methyl-4-(4-methylcyclohexyl)cyclohexyl]ethynyl]benzene;carbanide;1,4-diiodobenzene;1-ethynyl-1-methyl-4-(4-methylcyclohexyl)cyclohexane;methane;palladium
SMILESC.C#CC1(C)CCC(C2CCC(C)CC2)CC1.CC1CCC(C2CCC(C)(C#Cc3ccc(C#CC4(C)CCC(C5CCC(C)CC5)CC4)cc3)CC2)CC1.Ic1ccc(I)cc1.[CH3-].[Pd]
InChIInChI=1S/C38H54.C16H26.C6H4I2.CH4.CH3.Pd/c1-29-5-13-33(14-6-29)35-19-25-37(3,26-20-35)23-17-31-9-11-32(12-10-31)18-24-38(4)27-21-36(22-28-38)34-15-7-30(2)8-16-34;1-4-16(3)11-9-15(10-12-16)14-7-5-13(2)6-8-14;7-5-1-2-6(8)4-3-5;;;/h9-12,29-30,33-36H,5-8,13-16,19-22,25-28H2,1-4H3;1,13-15H,5-12H2,2-3H3;1-4H;1H4;1H3;/q;;;;-1;
InChIKeyNZDVTQAMFIKBKX-UHFFFAOYSA-N
XLogP19.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001196.64
LogP ≤ 519.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1,4-bis[2-[1-methyl-4-(4-methylcyclohexyl)cyclohexyl]ethynyl]benzene;carbanide;1,4-diiodobenzene;1-ethynyl-1-methyl-4-(4-methylcyclohexyl)cyclohexane;methane;palladium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,4-bis[2-[1-methyl-4-(4-methylcyclohexyl)cyclohexyl]ethynyl]benzene;carbanide;1,4-diiodobenzene;1-ethynyl-1-methyl-4-(4-methylcyclohexyl)cyclohexane;methane;palladium?
The IUPAC name of 1,4-bis[2-[1-methyl-4-(4-methylcyclohexyl)cyclohexyl]ethynyl]benzene;carbanide;1,4-diiodobenzene;1-ethynyl-1-methyl-4-(4-methylcyclohexyl)cyclohexane;methane;palladium (CID 158365133) is 1,4-bis[2-[1-methyl-4-(4-methylcyclohexyl)cyclohexyl]ethynyl]benzene;carbanide;1,4-diiodobenzene;1-ethynyl-1-methyl-4-(4-methylcyclohexyl)cyclohexane;methane;palladium.
What is the SMILES notation for 1,4-bis[2-[1-methyl-4-(4-methylcyclohexyl)cyclohexyl]ethynyl]benzene;carbanide;1,4-diiodobenzene;1-ethynyl-1-methyl-4-(4-methylcyclohexyl)cyclohexane;methane;palladium?
The canonical SMILES for 1,4-bis[2-[1-methyl-4-(4-methylcyclohexyl)cyclohexyl]ethynyl]benzene;carbanide;1,4-diiodobenzene;1-ethynyl-1-methyl-4-(4-methylcyclohexyl)cyclohexane;methane;palladium is C.C#CC1(C)CCC(C2CCC(C)CC2)CC1.CC1CCC(C2CCC(C)(C#Cc3ccc(C#CC4(C)CCC(C5CCC(C)CC5)CC4)cc3)CC2)CC1.Ic1ccc(I)cc1.[CH3-].[Pd].
What is the InChIKey of 1,4-bis[2-[1-methyl-4-(4-methylcyclohexyl)cyclohexyl]ethynyl]benzene;carbanide;1,4-diiodobenzene;1-ethynyl-1-methyl-4-(4-methylcyclohexyl)cyclohexane;methane;palladium?
The InChIKey is NZDVTQAMFIKBKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H54.C16H26.C6H4I2.CH4.CH3.Pd/c1-29-5-13-33(14-6-29)35-19-25-37(3,26-20-35)23-17-31-9-11-32(12-10-31)18-24-38(4)27-21-36(22-28-38)34-15-7-30(2)8-16-34;1-4-16(3)11-9-15(10-12-16)14-7-5-13(2)6-8-14;7-5-1-2-6(8)4-3-5;;;/h9-12,29-30,33-36H,5-8,13-16,19-22,25-28H2,1-4H3;1,13-15H,5-12H2,2-3H3;1-4H;1H4;1H3;/q;;;;-1;.
What are the key properties of 1,4-bis[2-[1-methyl-4-(4-methylcyclohexyl)cyclohexyl]ethynyl]benzene;carbanide;1,4-diiodobenzene;1-ethynyl-1-methyl-4-(4-methylcyclohexyl)cyclohexane;methane;palladium?
1,4-bis[2-[1-methyl-4-(4-methylcyclohexyl)cyclohexyl]ethynyl]benzene;carbanide;1,4-diiodobenzene;1-ethynyl-1-methyl-4-(4-methylcyclohexyl)cyclohexane;methane;palladium has a molecular weight of 1196.64 g/mol, XLogP of 19.06, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[2-[1-methyl-4-(4-methylcyclohexyl)cyclohexyl]ethynyl]benzene;carbanide;1,4-diiodobenzene;1-ethynyl-1-methyl-4-(4-methylcyclohexyl)cyclohexane;methane;palladium is sourced from PubChem (CID 158365133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).