benzene;3,4-dideuterio-2-[(3E)-3-(3-methylidene-1-benzofuran-2-ylidene)prop-1-en-2-yl]-5-(trideuteriomethyl)pyridine;iridium;pyridine

C29H24IrN2O-2 — CID 154588251

IUPACbenzene;3,4-dideuterio-2-[(3E)-3-(3-methylidene-1-benzofuran-2-ylidene)prop-1-en-2-yl]-5-(trideuteriomethyl)pyridine;iridium;pyridine
SMILES[H]/[C-]=C(\C=c1\oc2ccccc2c1=C)c1ncc(C([2H])([2H])[2H])c([2H])c1[2H].[Ir].[c-]1ccccc1.c1ccncc1
InChIInChI=1S/C18H14NO.C6H5.C5H5N.Ir/c1-12-8-9-16(19-11-12)13(2)10-18-14(3)15-6-4-5-7-17(15)20-18;2*1-2-4-6-5-3-1;/h2,4-11H,3H2,1H3;2*1-5H;/q2*-1;;/b18-10+;;;/i1D3,8D,9D;;;
InChIKeyCWLXQRCVWYNSQM-RYJHIZBJSA-N
MW613.77 g/mol
LogP5.41
Rot. Bonds3

About benzene;3,4-dideuterio-2-[(3E)-3-(3-methylidene-1-benzofuran-2-ylidene)prop-1-en-2-yl]-5-(trideuteriomethyl)pyridine;iridium;pyridine

benzene;3,4-dideuterio-2-[(3E)-3-(3-methylidene-1-benzofuran-2-ylidene)prop-1-en-2-yl]-5-(trideuteriomethyl)pyridine;iridium;pyridine (PubChem CID 154588251) has the molecular formula C29H24IrN2O-2 and a molecular weight of 613.77 g/mol. Its IUPAC name is benzene;3,4-dideuterio-2-[(3E)-3-(3-methylidene-1-benzofuran-2-ylidene)prop-1-en-2-yl]-5-(trideuteriomethyl)pyridine;iridium;pyridine.

Molecular Properties

Compound Namebenzene;3,4-dideuterio-2-[(3E)-3-(3-methylidene-1-benzofuran-2-ylidene)prop-1-en-2-yl]-5-(trideuteriomethyl)pyridine;iridium;pyridine
PubChem CID154588251
Molecular FormulaC29H24IrN2O-2
Molecular Weight613.77 g/mol
Exact Mass614.18
IUPAC Namebenzene;3,4-dideuterio-2-[(3E)-3-(3-methylidene-1-benzofuran-2-ylidene)prop-1-en-2-yl]-5-(trideuteriomethyl)pyridine;iridium;pyridine
SMILES[H]/[C-]=C(\C=c1\oc2ccccc2c1=C)c1ncc(C([2H])([2H])[2H])c([2H])c1[2H].[Ir].[c-]1ccccc1.c1ccncc1
InChIInChI=1S/C18H14NO.C6H5.C5H5N.Ir/c1-12-8-9-16(19-11-12)13(2)10-18-14(3)15-6-4-5-7-17(15)20-18;2*1-2-4-6-5-3-1;/h2,4-11H,3H2,1H3;2*1-5H;/q2*-1;;/b18-10+;;;/i1D3,8D,9D;;;
InChIKeyCWLXQRCVWYNSQM-RYJHIZBJSA-N
XLogP5.41
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.77
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzene;3,4-dideuterio-2-[(3E)-3-(3-methylidene-1-benzofuran-2-ylidene)prop-1-en-2-yl]-5-(trideuteriomethyl)pyridine;iridium;pyridine?
The IUPAC name of benzene;3,4-dideuterio-2-[(3E)-3-(3-methylidene-1-benzofuran-2-ylidene)prop-1-en-2-yl]-5-(trideuteriomethyl)pyridine;iridium;pyridine (CID 154588251) is benzene;3,4-dideuterio-2-[(3E)-3-(3-methylidene-1-benzofuran-2-ylidene)prop-1-en-2-yl]-5-(trideuteriomethyl)pyridine;iridium;pyridine.
What is the SMILES notation for benzene;3,4-dideuterio-2-[(3E)-3-(3-methylidene-1-benzofuran-2-ylidene)prop-1-en-2-yl]-5-(trideuteriomethyl)pyridine;iridium;pyridine?
The canonical SMILES for benzene;3,4-dideuterio-2-[(3E)-3-(3-methylidene-1-benzofuran-2-ylidene)prop-1-en-2-yl]-5-(trideuteriomethyl)pyridine;iridium;pyridine is [H]/[C-]=C(\C=c1\oc2ccccc2c1=C)c1ncc(C([2H])([2H])[2H])c([2H])c1[2H].[Ir].[c-]1ccccc1.c1ccncc1.
What is the InChIKey of benzene;3,4-dideuterio-2-[(3E)-3-(3-methylidene-1-benzofuran-2-ylidene)prop-1-en-2-yl]-5-(trideuteriomethyl)pyridine;iridium;pyridine?
The InChIKey is CWLXQRCVWYNSQM-RYJHIZBJSA-N. The full InChI is InChI=1S/C18H14NO.C6H5.C5H5N.Ir/c1-12-8-9-16(19-11-12)13(2)10-18-14(3)15-6-4-5-7-17(15)20-18;2*1-2-4-6-5-3-1;/h2,4-11H,3H2,1H3;2*1-5H;/q2*-1;;/b18-10+;;;/i1D3,8D,9D;;;.
What are the key properties of benzene;3,4-dideuterio-2-[(3E)-3-(3-methylidene-1-benzofuran-2-ylidene)prop-1-en-2-yl]-5-(trideuteriomethyl)pyridine;iridium;pyridine?
benzene;3,4-dideuterio-2-[(3E)-3-(3-methylidene-1-benzofuran-2-ylidene)prop-1-en-2-yl]-5-(trideuteriomethyl)pyridine;iridium;pyridine has a molecular weight of 613.77 g/mol, XLogP of 5.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;3,4-dideuterio-2-[(3E)-3-(3-methylidene-1-benzofuran-2-ylidene)prop-1-en-2-yl]-5-(trideuteriomethyl)pyridine;iridium;pyridine is sourced from PubChem (CID 154588251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).