[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]nickel;hexa-1,5-diene

C27H34N2Ni — CID 166446538

IUPAC[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]nickel;hexa-1,5-diene
SMILESC=CCCC=C.Cc1cc(C)c(-n2ccn(-c3c(C)cc(C)cc3C)c2=[Ni])c(C)c1
InChIInChI=1S/C21H24N2.C6H10.Ni/c1-14-9-16(3)20(17(4)10-14)22-7-8-23(13-22)21-18(5)11-15(2)12-19(21)6;1-3-5-6-4-2;/h7-12H,1-6H3;3-4H,1-2,5-6H2;
InChIKeyWZVUBTCSTFOPQP-UHFFFAOYSA-N
MW445.28 g/mol
LogP7.34
Rot. Bonds5

About [1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]nickel;hexa-1,5-diene

[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]nickel;hexa-1,5-diene (PubChem CID 166446538) has the molecular formula C27H34N2Ni and a molecular weight of 445.28 g/mol. Its IUPAC name is [1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]nickel;hexa-1,5-diene.

Molecular Properties

Compound Name[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]nickel;hexa-1,5-diene
PubChem CID166446538
Molecular FormulaC27H34N2Ni
Molecular Weight445.28 g/mol
Exact Mass444.21
IUPAC Name[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]nickel;hexa-1,5-diene
SMILESC=CCCC=C.Cc1cc(C)c(-n2ccn(-c3c(C)cc(C)cc3C)c2=[Ni])c(C)c1
InChIInChI=1S/C21H24N2.C6H10.Ni/c1-14-9-16(3)20(17(4)10-14)22-7-8-23(13-22)21-18(5)11-15(2)12-19(21)6;1-3-5-6-4-2;/h7-12H,1-6H3;3-4H,1-2,5-6H2;
InChIKeyWZVUBTCSTFOPQP-UHFFFAOYSA-N
XLogP7.34
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.28
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1,3-bis(2,4,6-trimethylphenyl)imidazole-2-selone
CID 122228843
1-but-3-enyl-3-(2,4,6-trimethylphenyl)-2H-imidazol-1-ium-2-ide
CID 139170193
(1S)-1-(2,4,6-trimethylphenyl)pent-4-en-1-amine;hydrochloride
CID 171225337
1-(2,4,6-trimethylphenyl)pent-4-en-1-one
CID 83700582
(Z)-2-[[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]amino]-1-phenylethenol
CID 102498583
1-[(1E)-hexa-1,5-dienyl]-2,4-dimethylbenzene
CID 102344242
1-[(1R)-1-(2,4,6-trimethylphenyl)pent-4-enyl]piperazine;dihydrochloride
CID 171290601
benzylidene-dichloro-[1-hex-5-enyl-3-(2,4,6-trimethylphenyl)imidazol-2-ylidene]ruthenium;tricyclohexylphosphane
CID 11491310
1-(2,4,6-trimethylphenyl)pent-4-enylhydrazine
CID 105311566
3-but-3-enyl-4-(2,6-dimethylphenyl)-1,2,4-triazole
CID 137427445
2-ethenyl-1,3,5-trimethylbenzene
CID 158735169
prop-2-enyl 2,4,6-trimethylbenzoate
CID 15783311

Frequently Asked Questions

What is the IUPAC name of [1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]nickel;hexa-1,5-diene?
The IUPAC name of [1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]nickel;hexa-1,5-diene (CID 166446538) is [1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]nickel;hexa-1,5-diene.
What is the SMILES notation for [1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]nickel;hexa-1,5-diene?
The canonical SMILES for [1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]nickel;hexa-1,5-diene is C=CCCC=C.Cc1cc(C)c(-n2ccn(-c3c(C)cc(C)cc3C)c2=[Ni])c(C)c1.
What is the InChIKey of [1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]nickel;hexa-1,5-diene?
The InChIKey is WZVUBTCSTFOPQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2.C6H10.Ni/c1-14-9-16(3)20(17(4)10-14)22-7-8-23(13-22)21-18(5)11-15(2)12-19(21)6;1-3-5-6-4-2;/h7-12H,1-6H3;3-4H,1-2,5-6H2;.
What are the key properties of [1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]nickel;hexa-1,5-diene?
[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]nickel;hexa-1,5-diene has a molecular weight of 445.28 g/mol, XLogP of 7.34, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]nickel;hexa-1,5-diene is sourced from PubChem (CID 166446538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).