Palladium, (1,3-bis(2,6-bis(1-methylethyl)phenyl)-1,3-dihydro-2H-imidazol-2-ylidene)chloro((1,2,3-eta)-(2E)-3-phenyl-2-propen-1-yl, stereoisomer

C36H45ClN2Pd+ — CID 155885081

IUPAC—
SMILESC=C[CH]c1ccccc1.CC(C)c1cccc(C(C)C)c1-n1[c-][n+](-c2c(C(C)C)cccc2C(C)C)cc1.Cl[Pd+]
InChIInChI=1S/C27H36N2.C9H9.ClH.Pd/c1-18(2)22-11-9-12-23(19(3)4)26(22)28-15-16-29(17-28)27-24(20(5)6)13-10-14-25(27)21(7)8;1-2-6-9-7-4-3-5-8-9;;/h9-16,18-21H,1-8H3;2-8H,1H2;1H;/q;;;+2/p-1
InChIKeyZSQLWNDIAPSYRQ-UHFFFAOYSA-M
MW647.64 g/mol
LogP10.16
Rot. Bonds8

About Palladium, (1,3-bis(2,6-bis(1-methylethyl)phenyl)-1,3-dihydro-2H-imidazol-2-ylidene)chloro((1,2,3-eta)-(2E)-3-phenyl-2-propen-1-yl, stereoisomer

Palladium, (1,3-bis(2,6-bis(1-methylethyl)phenyl)-1,3-dihydro-2H-imidazol-2-ylidene)chloro((1,2,3-eta)-(2E)-3-phenyl-2-propen-1-yl, stereoisomer (PubChem CID 155885081) has the molecular formula C36H45ClN2Pd+ and a molecular weight of 647.64 g/mol.

Molecular Properties

Compound NamePalladium, (1,3-bis(2,6-bis(1-methylethyl)phenyl)-1,3-dihydro-2H-imidazol-2-ylidene)chloro((1,2,3-eta)-(2E)-3-phenyl-2-propen-1-yl, stereoisomer
PubChem CID155885081
Molecular FormulaC36H45ClN2Pd+
Molecular Weight647.64 g/mol
Exact Mass646.23
IUPAC Name—
SMILESC=C[CH]c1ccccc1.CC(C)c1cccc(C(C)C)c1-n1[c-][n+](-c2c(C(C)C)cccc2C(C)C)cc1.Cl[Pd+]
InChIInChI=1S/C27H36N2.C9H9.ClH.Pd/c1-18(2)22-11-9-12-23(19(3)4)26(22)28-15-16-29(17-28)27-24(20(5)6)13-10-14-25(27)21(7)8;1-2-6-9-7-4-3-5-8-9;;/h9-16,18-21H,1-8H3;2-8H,1H2;1H;/q;;;+2/p-1
InChIKeyZSQLWNDIAPSYRQ-UHFFFAOYSA-M
XLogP10.16
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.64
LogP ≤ 510.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of Palladium, (1,3-bis(2,6-bis(1-methylethyl)phenyl)-1,3-dihydro-2H-imidazol-2-ylidene)chloro((1,2,3-eta)-(2E)-3-phenyl-2-propen-1-yl, stereoisomer?
The IUPAC name of Palladium, (1,3-bis(2,6-bis(1-methylethyl)phenyl)-1,3-dihydro-2H-imidazol-2-ylidene)chloro((1,2,3-eta)-(2E)-3-phenyl-2-propen-1-yl, stereoisomer (CID 155885081) is not available.
What is the SMILES notation for Palladium, (1,3-bis(2,6-bis(1-methylethyl)phenyl)-1,3-dihydro-2H-imidazol-2-ylidene)chloro((1,2,3-eta)-(2E)-3-phenyl-2-propen-1-yl, stereoisomer?
The canonical SMILES for Palladium, (1,3-bis(2,6-bis(1-methylethyl)phenyl)-1,3-dihydro-2H-imidazol-2-ylidene)chloro((1,2,3-eta)-(2E)-3-phenyl-2-propen-1-yl, stereoisomer is C=C[CH]c1ccccc1.CC(C)c1cccc(C(C)C)c1-n1[c-][n+](-c2c(C(C)C)cccc2C(C)C)cc1.Cl[Pd+].
What is the InChIKey of Palladium, (1,3-bis(2,6-bis(1-methylethyl)phenyl)-1,3-dihydro-2H-imidazol-2-ylidene)chloro((1,2,3-eta)-(2E)-3-phenyl-2-propen-1-yl, stereoisomer?
The InChIKey is ZSQLWNDIAPSYRQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H36N2.C9H9.ClH.Pd/c1-18(2)22-11-9-12-23(19(3)4)26(22)28-15-16-29(17-28)27-24(20(5)6)13-10-14-25(27)21(7)8;1-2-6-9-7-4-3-5-8-9;;/h9-16,18-21H,1-8H3;2-8H,1H2;1H;/q;;;+2/p-1.
What are the key properties of Palladium, (1,3-bis(2,6-bis(1-methylethyl)phenyl)-1,3-dihydro-2H-imidazol-2-ylidene)chloro((1,2,3-eta)-(2E)-3-phenyl-2-propen-1-yl, stereoisomer?
Palladium, (1,3-bis(2,6-bis(1-methylethyl)phenyl)-1,3-dihydro-2H-imidazol-2-ylidene)chloro((1,2,3-eta)-(2E)-3-phenyl-2-propen-1-yl, stereoisomer has a molecular weight of 647.64 g/mol, XLogP of 10.16, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for Palladium, (1,3-bis(2,6-bis(1-methylethyl)phenyl)-1,3-dihydro-2H-imidazol-2-ylidene)chloro((1,2,3-eta)-(2E)-3-phenyl-2-propen-1-yl, stereoisomer is sourced from PubChem (CID 155885081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).