CID 168730640

C41H47IrN2O2- — CID 168730640

IUPAC—
SMILESCC(C)C1=CC2C(=CN=C3c4[c-]ccc5cccc(c45)N(c4ccccc4)C32)C=C1.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C28H23N2.C13H24O2.Ir/c1-18(2)20-14-15-21-17-29-27-23-12-6-8-19-9-7-13-25(26(19)23)30(28(27)24(21)16-20)22-10-4-3-5-11-22;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h3-11,13-18,24,28H,1-2H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeySGIZFKIKAIFVOX-DZTQYQPZSA-N
MW792.06 g/mol
LogP10.48
Rot. Bonds9

About CID 168730640

CID 168730640 (PubChem CID 168730640) has the molecular formula C41H47IrN2O2- and a molecular weight of 792.06 g/mol.

Molecular Properties

Compound NameCID 168730640
PubChem CID168730640
Molecular FormulaC41H47IrN2O2-
Molecular Weight792.06 g/mol
Exact Mass792.33
IUPAC Name—
SMILESCC(C)C1=CC2C(=CN=C3c4[c-]ccc5cccc(c45)N(c4ccccc4)C32)C=C1.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C28H23N2.C13H24O2.Ir/c1-18(2)20-14-15-21-17-29-27-23-12-6-8-19-9-7-13-25(26(19)23)30(28(27)24(21)16-20)22-10-4-3-5-11-22;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h3-11,13-18,24,28H,1-2H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeySGIZFKIKAIFVOX-DZTQYQPZSA-N
XLogP10.48
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.06
LogP ≤ 510.48
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 164748292
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CID 164748584
CID 164748584
CID 164749181
CID 164749181
CID 164748808
CID 164748808
CID 164748968
CID 164748968
CID 164748457
CID 164748457
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Frequently Asked Questions

What is the IUPAC name of CID 168730640?
The IUPAC name of CID 168730640 (CID 168730640) is not available.
What is the SMILES notation for CID 168730640?
The canonical SMILES for CID 168730640 is CC(C)C1=CC2C(=CN=C3c4[c-]ccc5cccc(c45)N(c4ccccc4)C32)C=C1.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].
What is the InChIKey of CID 168730640?
The InChIKey is SGIZFKIKAIFVOX-DZTQYQPZSA-N. The full InChI is InChI=1S/C28H23N2.C13H24O2.Ir/c1-18(2)20-14-15-21-17-29-27-23-12-6-8-19-9-7-13-25(26(19)23)30(28(27)24(21)16-20)22-10-4-3-5-11-22;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h3-11,13-18,24,28H,1-2H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of CID 168730640?
CID 168730640 has a molecular weight of 792.06 g/mol, XLogP of 10.48, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 168730640 is sourced from PubChem (CID 168730640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).