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

C54H76Cl2N4Ni2O2 — CID 11297642

IUPACbis([1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]-chloronickel);dihydrate
SMILESCC(C)c1cccc(C(C)C)c1-n1ccn(-c2c(C(C)C)cccc2C(C)C)c1=[Ni]Cl.CC(C)c1cccc(C(C)C)c1-n1ccn(-c2c(C(C)C)cccc2C(C)C)c1=[Ni]Cl.O.O
InChIInChI=1S/2C27H36N2.2ClH.2Ni.2H2O/c2*1-18(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;;;;;;/h2*9-16,18-21H,1-8H3;2*1H;;;2*1H2/q;;;;2*+1;;/p-2
InChIKeyAYVTUKUIZJKRAK-UHFFFAOYSA-L
MW1001.52 g/mol
LogP15.41
Rot. Bonds12

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

bis([1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]-chloronickel);dihydrate (PubChem CID 11297642) has the molecular formula C54H76Cl2N4Ni2O2 and a molecular weight of 1001.52 g/mol. Its IUPAC name is bis([1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]-chloronickel);dihydrate.

Molecular Properties

Compound Namebis([1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]-chloronickel);dihydrate
PubChem CID11297642
Molecular FormulaC54H76Cl2N4Ni2O2
Molecular Weight1001.52 g/mol
Exact Mass998.41
IUPAC Namebis([1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]-chloronickel);dihydrate
SMILESCC(C)c1cccc(C(C)C)c1-n1ccn(-c2c(C(C)C)cccc2C(C)C)c1=[Ni]Cl.CC(C)c1cccc(C(C)C)c1-n1ccn(-c2c(C(C)C)cccc2C(C)C)c1=[Ni]Cl.O.O
InChIInChI=1S/2C27H36N2.2ClH.2Ni.2H2O/c2*1-18(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;;;;;;/h2*9-16,18-21H,1-8H3;2*1H;;;2*1H2/q;;;;2*+1;;/p-2
InChIKeyAYVTUKUIZJKRAK-UHFFFAOYSA-L
XLogP15.41
TPSA82.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001001.52
LogP ≤ 515.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]palladium;hydrate
CID 141164951
[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]cobalt
CID 155661815
[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
benzylidene-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]-dichlororuthenium
CID 11468716
2,4,6-trichloro-1,3,5-tris[2,6-di(propan-2-yl)phenyl]-1,3,5,2,4,6-triazatriphosphinane-2,4,6-triium
CID 101370288
1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-carbothioate
CID 56931456
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
1,2-di(propan-2-yl)benzene;dihydrate
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Frequently Asked Questions

What is the IUPAC name of bis([1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]-chloronickel);dihydrate?
The IUPAC name of bis([1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]-chloronickel);dihydrate (CID 11297642) is bis([1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]-chloronickel);dihydrate.
What is the SMILES notation for bis([1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]-chloronickel);dihydrate?
The canonical SMILES for bis([1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]-chloronickel);dihydrate is CC(C)c1cccc(C(C)C)c1-n1ccn(-c2c(C(C)C)cccc2C(C)C)c1=[Ni]Cl.CC(C)c1cccc(C(C)C)c1-n1ccn(-c2c(C(C)C)cccc2C(C)C)c1=[Ni]Cl.O.O.
What is the InChIKey of bis([1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]-chloronickel);dihydrate?
The InChIKey is AYVTUKUIZJKRAK-UHFFFAOYSA-L. The full InChI is InChI=1S/2C27H36N2.2ClH.2Ni.2H2O/c2*1-18(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;;;;;;/h2*9-16,18-21H,1-8H3;2*1H;;;2*1H2/q;;;;2*+1;;/p-2.
What are the key properties of bis([1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]-chloronickel);dihydrate?
bis([1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]-chloronickel);dihydrate has a molecular weight of 1001.52 g/mol, XLogP of 15.41, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis([1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]-chloronickel);dihydrate is sourced from PubChem (CID 11297642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).