CID 171043592

C46H45IrNO2-2 — CID 171043592

IUPAC—
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].[c-]1ccc2cc1C1[N-]C=Cc3ccc(cc31)-c1ccccc1-c1cccc(c1)-c1cccc-2c1
InChIInChI=1S/C33H21N.C13H24O2.Ir/c1-2-13-31-28-15-14-22-16-17-34-33(32(22)21-28)29-11-5-9-26(20-29)24-7-3-6-23(18-24)25-8-4-10-27(19-25)30(31)12-1;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h1-10,12-21,33H;9-11,14H,5-8H2,1-4H3;/q-2;;/b;12-9-;
InChIKeyPPVUSSWOTFZJQQ-DZTQYQPZSA-N
MW836.09 g/mol
LogP12.78
Rot. Bonds7

About CID 171043592

CID 171043592 (PubChem CID 171043592) has the molecular formula C46H45IrNO2-2 and a molecular weight of 836.09 g/mol.

Molecular Properties

Compound NameCID 171043592
PubChem CID171043592
Molecular FormulaC46H45IrNO2-2
Molecular Weight836.09 g/mol
Exact Mass836.31
IUPAC Name—
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].[c-]1ccc2cc1C1[N-]C=Cc3ccc(cc31)-c1ccccc1-c1cccc(c1)-c1cccc-2c1
InChIInChI=1S/C33H21N.C13H24O2.Ir/c1-2-13-31-28-15-14-22-16-17-34-33(32(22)21-28)29-11-5-9-26(20-29)24-7-3-6-23(18-24)25-8-4-10-27(19-25)30(31)12-1;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h1-10,12-21,33H;9-11,14H,5-8H2,1-4H3;/q-2;;/b;12-9-;
InChIKeyPPVUSSWOTFZJQQ-DZTQYQPZSA-N
XLogP12.78
TPSA51.40 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.09
LogP ≤ 512.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of CID 171043592?
The IUPAC name of CID 171043592 (CID 171043592) is not available.
What is the SMILES notation for CID 171043592?
The canonical SMILES for CID 171043592 is CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].[c-]1ccc2cc1C1[N-]C=Cc3ccc(cc31)-c1ccccc1-c1cccc(c1)-c1cccc-2c1.
What is the InChIKey of CID 171043592?
The InChIKey is PPVUSSWOTFZJQQ-DZTQYQPZSA-N. The full InChI is InChI=1S/C33H21N.C13H24O2.Ir/c1-2-13-31-28-15-14-22-16-17-34-33(32(22)21-28)29-11-5-9-26(20-29)24-7-3-6-23(18-24)25-8-4-10-27(19-25)30(31)12-1;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h1-10,12-21,33H;9-11,14H,5-8H2,1-4H3;/q-2;;/b;12-9-;.
What are the key properties of CID 171043592?
CID 171043592 has a molecular weight of 836.09 g/mol, XLogP of 12.78, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171043592 is sourced from PubChem (CID 171043592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).