carbon monoxide;cyclohexa-1,3-dien-1-ylmethylbenzene;iron

C16H14FeO3 — CID 134899552

IUPACcarbon monoxide;cyclohexa-1,3-dien-1-ylmethylbenzene;iron
SMILESC1=CCCC(Cc2ccccc2)=C1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C13H14.3CO.Fe/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;3*1-2;/h1-5,7-9H,6,10-11H2;;;;
InChIKeyLJTMRMQYYZHJDQ-UHFFFAOYSA-N
MW310.13 g/mol
LogP3.39
Rot. Bonds2

About carbon monoxide;cyclohexa-1,3-dien-1-ylmethylbenzene;iron

carbon monoxide;cyclohexa-1,3-dien-1-ylmethylbenzene;iron (PubChem CID 134899552) has the molecular formula C16H14FeO3 and a molecular weight of 310.13 g/mol. Its IUPAC name is carbon monoxide;cyclohexa-1,3-dien-1-ylmethylbenzene;iron.

Molecular Properties

Compound Namecarbon monoxide;cyclohexa-1,3-dien-1-ylmethylbenzene;iron
PubChem CID134899552
Molecular FormulaC16H14FeO3
Molecular Weight310.13 g/mol
Exact Mass310.03
IUPAC Namecarbon monoxide;cyclohexa-1,3-dien-1-ylmethylbenzene;iron
SMILESC1=CCCC(Cc2ccccc2)=C1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C13H14.3CO.Fe/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;3*1-2;/h1-5,7-9H,6,10-11H2;;;;
InChIKeyLJTMRMQYYZHJDQ-UHFFFAOYSA-N
XLogP3.39
TPSA59.70 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.13
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-cyclohexa-1,3-dien-1-ylethylbenzene;ethane;hydroiodide
CID 142152565
4-benzylcyclohexa-1,3-dien-1-ol
CID 143568768
2,4-bis(cyclohexa-1,3-dien-1-ylmethyl)phenol
CID 130391018
1-(cyclohexa-1,3-dien-1-ylmethyl)-4-(4-methylphenyl)benzene;1,4-dimethyl-2-(2-methylphenyl)benzene;ethane;toluene;1,2-xylene
CID 144810214
(2Z,4E)-5-benzylcycloocta-2,4-dien-1-one
CID 102264743
2-(cyclohexa-1,3-dien-1-ylmethoxymethyl)-3-phenylmethoxypropanal
CID 174293318
benzyl-di(cyclohexa-1,3-dien-1-yl)-sulfanylidene-λ5-phosphane
CID 143068600
1-(3-cyclohexylprop-2-ynyl)cyclohexa-1,3-diene;ethylbenzene
CID 142323163
1-(cyclohexa-1,3-dien-1-ylmethyl)-3-methylcyclohexa-1,3-diene
CID 163751542
2-(cyclohexa-1,3-dien-1-ylmethyl)-3-ethylquinazolin-4-one
CID 176992135
2-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-oxathiine
CID 90732158
phenyl(113C)methylbenzene
CID 11194569

Frequently Asked Questions

What is the IUPAC name of carbon monoxide;cyclohexa-1,3-dien-1-ylmethylbenzene;iron?
The IUPAC name of carbon monoxide;cyclohexa-1,3-dien-1-ylmethylbenzene;iron (CID 134899552) is carbon monoxide;cyclohexa-1,3-dien-1-ylmethylbenzene;iron.
What is the SMILES notation for carbon monoxide;cyclohexa-1,3-dien-1-ylmethylbenzene;iron?
The canonical SMILES for carbon monoxide;cyclohexa-1,3-dien-1-ylmethylbenzene;iron is C1=CCCC(Cc2ccccc2)=C1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe].
What is the InChIKey of carbon monoxide;cyclohexa-1,3-dien-1-ylmethylbenzene;iron?
The InChIKey is LJTMRMQYYZHJDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14.3CO.Fe/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;3*1-2;/h1-5,7-9H,6,10-11H2;;;;.
What are the key properties of carbon monoxide;cyclohexa-1,3-dien-1-ylmethylbenzene;iron?
carbon monoxide;cyclohexa-1,3-dien-1-ylmethylbenzene;iron has a molecular weight of 310.13 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for carbon monoxide;cyclohexa-1,3-dien-1-ylmethylbenzene;iron is sourced from PubChem (CID 134899552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).