CID 164814440

C37H40IrNO3- — CID 164814440

IUPAC—
SMILESCC1(C)c2c(ncc3ccccc23)-c2[c-]ccc3oc4cccc1c4c23.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C24H16NO.C13H24O2.Ir/c1-24(2)17-10-6-12-19-21(17)20-16(9-5-11-18(20)26-19)23-22(24)15-8-4-3-7-14(15)13-25-23;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h3-8,10-13H,1-2H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyPVDUQZGITCQORQ-DZTQYQPZSA-N
MW738.95 g/mol
LogP10.11
Rot. Bonds7

About CID 164814440

CID 164814440 (PubChem CID 164814440) has the molecular formula C37H40IrNO3- and a molecular weight of 738.95 g/mol.

Molecular Properties

Compound NameCID 164814440
PubChem CID164814440
Molecular FormulaC37H40IrNO3-
Molecular Weight738.95 g/mol
Exact Mass739.26
IUPAC Name—
SMILESCC1(C)c2c(ncc3ccccc23)-c2[c-]ccc3oc4cccc1c4c23.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C24H16NO.C13H24O2.Ir/c1-24(2)17-10-6-12-19-21(17)20-16(9-5-11-18(20)26-19)23-22(24)15-8-4-3-7-14(15)13-25-23;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h3-8,10-13H,1-2H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyPVDUQZGITCQORQ-DZTQYQPZSA-N
XLogP10.11
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.95
LogP ≤ 510.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 164749181
CID 164749181
CID 164815148
CID 164815148
CID 164748454
CID 164748454
CID 164748457
CID 164748457
CID 165170297
CID 165170297
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Frequently Asked Questions

What is the IUPAC name of CID 164814440?
The IUPAC name of CID 164814440 (CID 164814440) is not available.
What is the SMILES notation for CID 164814440?
The canonical SMILES for CID 164814440 is CC1(C)c2c(ncc3ccccc23)-c2[c-]ccc3oc4cccc1c4c23.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].
What is the InChIKey of CID 164814440?
The InChIKey is PVDUQZGITCQORQ-DZTQYQPZSA-N. The full InChI is InChI=1S/C24H16NO.C13H24O2.Ir/c1-24(2)17-10-6-12-19-21(17)20-16(9-5-11-18(20)26-19)23-22(24)15-8-4-3-7-14(15)13-25-23;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h3-8,10-13H,1-2H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of CID 164814440?
CID 164814440 has a molecular weight of 738.95 g/mol, XLogP of 10.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164814440 is sourced from PubChem (CID 164814440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).