carbon monoxide;tris(2-isocyano-1,3-dimethylbenzene);1-isocyano-2,6-dimethylcyclohexa-1,3-diene;manganese;hydrobromide

C37H39BrMnN4O — CID 134899012

IUPACcarbon monoxide;tris(2-isocyano-1,3-dimethylbenzene);1-isocyano-2,6-dimethylcyclohexa-1,3-diene;manganese;hydrobromide
SMILESBr.[C-]#[N+]C1=C(C)C=CCC1C.[C-]#[N+]c1c(C)cccc1C.[C-]#[N+]c1c(C)cccc1C.[C-]#[N+]c1c(C)cccc1C.[C-]#[O+].[Mn]
InChIInChI=1S/C9H11N.3C9H9N.CO.BrH.Mn/c4*1-7-5-4-6-8(2)9(7)10-3;1-2;;/h4-5,8H,6H2,1-2H3;3*4-6H,1-2H3;;1H;
InChIKeyOZVDEHYJBFFHRV-UHFFFAOYSA-N
MW690.59 g/mol
LogP11.88
Rot. Bonds

About carbon monoxide;tris(2-isocyano-1,3-dimethylbenzene);1-isocyano-2,6-dimethylcyclohexa-1,3-diene;manganese;hydrobromide

carbon monoxide;tris(2-isocyano-1,3-dimethylbenzene);1-isocyano-2,6-dimethylcyclohexa-1,3-diene;manganese;hydrobromide (PubChem CID 134899012) has the molecular formula C37H39BrMnN4O and a molecular weight of 690.59 g/mol. Its IUPAC name is carbon monoxide;tris(2-isocyano-1,3-dimethylbenzene);1-isocyano-2,6-dimethylcyclohexa-1,3-diene;manganese;hydrobromide.

Molecular Properties

Compound Namecarbon monoxide;tris(2-isocyano-1,3-dimethylbenzene);1-isocyano-2,6-dimethylcyclohexa-1,3-diene;manganese;hydrobromide
PubChem CID134899012
Molecular FormulaC37H39BrMnN4O
Molecular Weight690.59 g/mol
Exact Mass689.17
IUPAC Namecarbon monoxide;tris(2-isocyano-1,3-dimethylbenzene);1-isocyano-2,6-dimethylcyclohexa-1,3-diene;manganese;hydrobromide
SMILESBr.[C-]#[N+]C1=C(C)C=CCC1C.[C-]#[N+]c1c(C)cccc1C.[C-]#[N+]c1c(C)cccc1C.[C-]#[N+]c1c(C)cccc1C.[C-]#[O+].[Mn]
InChIInChI=1S/C9H11N.3C9H9N.CO.BrH.Mn/c4*1-7-5-4-6-8(2)9(7)10-3;1-2;;/h4-5,8H,6H2,1-2H3;3*4-6H,1-2H3;;1H;
InChIKeyOZVDEHYJBFFHRV-UHFFFAOYSA-N
XLogP11.88
TPSA37.34 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.59
LogP ≤ 511.88
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'}

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Related Compounds

1-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-2-methylbenzene
CID 142215714
[3,5-bis(dimethylphosphaniumyl)cyclohexyl]-dimethylphosphanium;tris(2-isocyano-1,3-dimethylbenzene);molybdenum(3+)
CID 58239910
1,3-bis(2,6-dimethylphenyl)-2-isocyanobenzene
CID 86174859
2-isocyano-1,3-dimethylbenzene;2,2,2-trifluoroacetic acid
CID 88801901
1,5-dimethyl-8H-benzo[7]annulene
CID 142219384
2,6-dimethyl-1-methylsulfanylcyclohexa-1,3-diene
CID 91241824
(6S)-6-methyl-6,7-dihydrobenzo[7]annulen-5-one
CID 130653450
1,8-dimethyl-1,2,10,10a-tetrahydrophenanthrene
CID 91610110
3,7-dimethyl-6,7-dihydro-1-benzothiophene
CID 142881459
carbanide;N-[(6R)-2,6-dimethylcyclohexa-1,3-dien-1-yl]-1-[6-[N-[(6S)-2,6-dimethylcyclohexa-1,3-dien-1-yl]-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;iron
CID 169018191
1,6-dimethyl-1,2-dihydronaphthalene
CID 11171128
carbon monoxide;tungsten;1,2-xylene
CID 11987132

Frequently Asked Questions

What is the IUPAC name of carbon monoxide;tris(2-isocyano-1,3-dimethylbenzene);1-isocyano-2,6-dimethylcyclohexa-1,3-diene;manganese;hydrobromide?
The IUPAC name of carbon monoxide;tris(2-isocyano-1,3-dimethylbenzene);1-isocyano-2,6-dimethylcyclohexa-1,3-diene;manganese;hydrobromide (CID 134899012) is carbon monoxide;tris(2-isocyano-1,3-dimethylbenzene);1-isocyano-2,6-dimethylcyclohexa-1,3-diene;manganese;hydrobromide.
What is the SMILES notation for carbon monoxide;tris(2-isocyano-1,3-dimethylbenzene);1-isocyano-2,6-dimethylcyclohexa-1,3-diene;manganese;hydrobromide?
The canonical SMILES for carbon monoxide;tris(2-isocyano-1,3-dimethylbenzene);1-isocyano-2,6-dimethylcyclohexa-1,3-diene;manganese;hydrobromide is Br.[C-]#[N+]C1=C(C)C=CCC1C.[C-]#[N+]c1c(C)cccc1C.[C-]#[N+]c1c(C)cccc1C.[C-]#[N+]c1c(C)cccc1C.[C-]#[O+].[Mn].
What is the InChIKey of carbon monoxide;tris(2-isocyano-1,3-dimethylbenzene);1-isocyano-2,6-dimethylcyclohexa-1,3-diene;manganese;hydrobromide?
The InChIKey is OZVDEHYJBFFHRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N.3C9H9N.CO.BrH.Mn/c4*1-7-5-4-6-8(2)9(7)10-3;1-2;;/h4-5,8H,6H2,1-2H3;3*4-6H,1-2H3;;1H;.
What are the key properties of carbon monoxide;tris(2-isocyano-1,3-dimethylbenzene);1-isocyano-2,6-dimethylcyclohexa-1,3-diene;manganese;hydrobromide?
carbon monoxide;tris(2-isocyano-1,3-dimethylbenzene);1-isocyano-2,6-dimethylcyclohexa-1,3-diene;manganese;hydrobromide has a molecular weight of 690.59 g/mol, XLogP of 11.88, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for carbon monoxide;tris(2-isocyano-1,3-dimethylbenzene);1-isocyano-2,6-dimethylcyclohexa-1,3-diene;manganese;hydrobromide is sourced from PubChem (CID 134899012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).