carbanide;carbon monoxide;chromium(2+);[3-[(1E)-2-methoxy-4-phenylhexa-1,5-dienyl]-2-benzofuran-3-id-1-ylidene]-dimethylazanium

C28H28CrNO6+ — CID 138972193

IUPACcarbanide;carbon monoxide;chromium(2+);[3-[(1E)-2-methoxy-4-phenylhexa-1,5-dienyl]-2-benzofuran-3-id-1-ylidene]-dimethylazanium
SMILESC=CC(C/C(=C\[c-]1oc(=[N+](C)C)c2ccccc21)OC)c1ccccc1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[CH3-].[Cr+2]
InChIInChI=1S/C23H25NO2.4CO.CH3.Cr/c1-5-17(18-11-7-6-8-12-18)15-19(25-4)16-22-20-13-9-10-14-21(20)23(26-22)24(2)3;4*1-2;;/h5-14,16-17H,1,15H2,2-4H3;;;;;1H3;/q;;;;;-1;+2/b19-16+;;;;;;
InChIKeyWXSMPHFPJOXMEE-FJVRISRKSA-N
MW526.53 g/mol
LogP4.83
Rot. Bonds6

About carbanide;carbon monoxide;chromium(2+);[3-[(1E)-2-methoxy-4-phenylhexa-1,5-dienyl]-2-benzofuran-3-id-1-ylidene]-dimethylazanium

carbanide;carbon monoxide;chromium(2+);[3-[(1E)-2-methoxy-4-phenylhexa-1,5-dienyl]-2-benzofuran-3-id-1-ylidene]-dimethylazanium (PubChem CID 138972193) has the molecular formula C28H28CrNO6+ and a molecular weight of 526.53 g/mol. Its IUPAC name is carbanide;carbon monoxide;chromium(2+);[3-[(1E)-2-methoxy-4-phenylhexa-1,5-dienyl]-2-benzofuran-3-id-1-ylidene]-dimethylazanium.

Molecular Properties

Compound Namecarbanide;carbon monoxide;chromium(2+);[3-[(1E)-2-methoxy-4-phenylhexa-1,5-dienyl]-2-benzofuran-3-id-1-ylidene]-dimethylazanium
PubChem CID138972193
Molecular FormulaC28H28CrNO6+
Molecular Weight526.53 g/mol
Exact Mass526.13
IUPAC Namecarbanide;carbon monoxide;chromium(2+);[3-[(1E)-2-methoxy-4-phenylhexa-1,5-dienyl]-2-benzofuran-3-id-1-ylidene]-dimethylazanium
SMILESC=CC(C/C(=C\[c-]1oc(=[N+](C)C)c2ccccc21)OC)c1ccccc1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[CH3-].[Cr+2]
InChIInChI=1S/C23H25NO2.4CO.CH3.Cr/c1-5-17(18-11-7-6-8-12-18)15-19(25-4)16-22-20-13-9-10-14-21(20)23(26-22)24(2)3;4*1-2;;/h5-14,16-17H,1,15H2,2-4H3;;;;;1H3;/q;;;;;-1;+2/b19-16+;;;;;;
InChIKeyWXSMPHFPJOXMEE-FJVRISRKSA-N
XLogP4.83
TPSA104.98 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.53
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

carbon monoxide;(1-methoxy-3-phenylpent-4-enylidene)chromium
CID 138967855
3-[(1E)-2-methoxy-4-phenylhexa-1,5-dienyl]-N,N-dimethyl-2-benzofuran-1-amine
CID 138972745
methyl (3S)-3-phenylpent-4-enoate
CID 10511884
methyl 3-[[(3S)-3-phenylpent-4-enoyl]amino]propanoate
CID 124572872
(3S)-3-phenylpent-4-enoic acid
CID 92981953
carbon monoxide;(1-methoxy-3,3-diphenylpropylidene)chromium
CID 597500
1-(1H-indol-3-yl)-3-phenylpent-4-ene-1-thione
CID 14437280
4-methyl-4-(3-phenylpent-4-enoylamino)pentanoic acid
CID 120519395
3-[methoxy(3-phenylpent-4-enoyl)amino]butanoic acid
CID 138014405
[4-[(2S)-1-carbazol-9-ylbut-3-en-2-yl]phenyl]-trimethylsilane
CID 155804337
(3S)-N-methyl-3-phenylpent-4-en-1-amine
CID 143676843
5-phenylhepta-1,6-dien-3-amine
CID 21390037

Frequently Asked Questions

What is the IUPAC name of carbanide;carbon monoxide;chromium(2+);[3-[(1E)-2-methoxy-4-phenylhexa-1,5-dienyl]-2-benzofuran-3-id-1-ylidene]-dimethylazanium?
The IUPAC name of carbanide;carbon monoxide;chromium(2+);[3-[(1E)-2-methoxy-4-phenylhexa-1,5-dienyl]-2-benzofuran-3-id-1-ylidene]-dimethylazanium (CID 138972193) is carbanide;carbon monoxide;chromium(2+);[3-[(1E)-2-methoxy-4-phenylhexa-1,5-dienyl]-2-benzofuran-3-id-1-ylidene]-dimethylazanium.
What is the SMILES notation for carbanide;carbon monoxide;chromium(2+);[3-[(1E)-2-methoxy-4-phenylhexa-1,5-dienyl]-2-benzofuran-3-id-1-ylidene]-dimethylazanium?
The canonical SMILES for carbanide;carbon monoxide;chromium(2+);[3-[(1E)-2-methoxy-4-phenylhexa-1,5-dienyl]-2-benzofuran-3-id-1-ylidene]-dimethylazanium is C=CC(C/C(=C\[c-]1oc(=[N+](C)C)c2ccccc21)OC)c1ccccc1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[CH3-].[Cr+2].
What is the InChIKey of carbanide;carbon monoxide;chromium(2+);[3-[(1E)-2-methoxy-4-phenylhexa-1,5-dienyl]-2-benzofuran-3-id-1-ylidene]-dimethylazanium?
The InChIKey is WXSMPHFPJOXMEE-FJVRISRKSA-N. The full InChI is InChI=1S/C23H25NO2.4CO.CH3.Cr/c1-5-17(18-11-7-6-8-12-18)15-19(25-4)16-22-20-13-9-10-14-21(20)23(26-22)24(2)3;4*1-2;;/h5-14,16-17H,1,15H2,2-4H3;;;;;1H3;/q;;;;;-1;+2/b19-16+;;;;;;.
What are the key properties of carbanide;carbon monoxide;chromium(2+);[3-[(1E)-2-methoxy-4-phenylhexa-1,5-dienyl]-2-benzofuran-3-id-1-ylidene]-dimethylazanium?
carbanide;carbon monoxide;chromium(2+);[3-[(1E)-2-methoxy-4-phenylhexa-1,5-dienyl]-2-benzofuran-3-id-1-ylidene]-dimethylazanium has a molecular weight of 526.53 g/mol, XLogP of 4.83, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;carbon monoxide;chromium(2+);[3-[(1E)-2-methoxy-4-phenylhexa-1,5-dienyl]-2-benzofuran-3-id-1-ylidene]-dimethylazanium is sourced from PubChem (CID 138972193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).