[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]palladium;hydrate

C27H38N2OPd — CID 141164951

IUPAC[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]palladium;hydrate
SMILESCC(C)c1cccc(C(C)C)c1-n1ccn(-c2c(C(C)C)cccc2C(C)C)c1=[Pd].O
InChIInChI=1S/C27H36N2.H2O.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;;/h9-16,18-21H,1-8H3;1H2;
InChIKeyBJUZTCZIOFVNCL-UHFFFAOYSA-N
MW513.03 g/mol
LogP7.02
Rot. Bonds6

About [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]palladium;hydrate

[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]palladium;hydrate (PubChem CID 141164951) has the molecular formula C27H38N2OPd and a molecular weight of 513.03 g/mol. Its IUPAC name is [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]palladium;hydrate.

Molecular Properties

Compound Name[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]palladium;hydrate
PubChem CID141164951
Molecular FormulaC27H38N2OPd
Molecular Weight513.03 g/mol
Exact Mass512.20
IUPAC Name[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]palladium;hydrate
SMILESCC(C)c1cccc(C(C)C)c1-n1ccn(-c2c(C(C)C)cccc2C(C)C)c1=[Pd].O
InChIInChI=1S/C27H36N2.H2O.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;;/h9-16,18-21H,1-8H3;1H2;
InChIKeyBJUZTCZIOFVNCL-UHFFFAOYSA-N
XLogP7.02
TPSA41.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.03
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]cobalt
CID 155661815
bis([1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]-chloronickel);dihydrate
CID 11297642
[1,3-bis[4-bromo-2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]palladium
CID 87187948
carbanide;[1-[2,6-di(propan-2-yl)phenyl]-3-[6-[3-[2,6-di(propan-2-yl)phenyl]-2-methylimidazol-2-id-1-yl]-2-pyridinyl]imidazol-2-ylidene]palladium
CID 11411271
[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]silver;difluoromethane
CID 166438558
N-[[[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]amino]-chloroboranyl]-1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-imine
CID 132517111
bis[[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]amino]-ethynyl-methylphosphanium
CID 154700444
CID 139124493
CID 139124493
1,3,5-tris[2,6-di(propan-2-yl)phenyl]-2,4,6-trimethyl-1,3,5,2,4,6-triazatrialuminane
CID 16714946
1,4,7-tris[2,6-di(propan-2-yl)phenyl]-1,4,7-triazonane
CID 20681040
benzylidene-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]-dichlororuthenium
CID 11468716
1,2-di(propan-2-yl)benzene;dihydrate
CID 70397314

Frequently Asked Questions

What is the IUPAC name of [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]palladium;hydrate?
The IUPAC name of [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]palladium;hydrate (CID 141164951) is [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]palladium;hydrate.
What is the SMILES notation for [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]palladium;hydrate?
The canonical SMILES for [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]palladium;hydrate is CC(C)c1cccc(C(C)C)c1-n1ccn(-c2c(C(C)C)cccc2C(C)C)c1=[Pd].O.
What is the InChIKey of [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]palladium;hydrate?
The InChIKey is BJUZTCZIOFVNCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2.H2O.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;;/h9-16,18-21H,1-8H3;1H2;.
What are the key properties of [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]palladium;hydrate?
[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]palladium;hydrate has a molecular weight of 513.03 g/mol, XLogP of 7.02, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]palladium;hydrate is sourced from PubChem (CID 141164951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).