CID 176880876

C44H37F2IrN2O2- — CID 176880876

IUPAC—
SMILESCC(C)(C)C(=O)/C=C(\O)C(C)(C)C.Fc1cc2ccc3c4ccnc5c4c(cc3c2cc1F)N(c1ccccc1)c1cc2ccccc2[c-]c1-5.[Ir]
InChIInChI=1S/C33H17F2N2.C11H20O2.Ir/c34-28-15-21-10-11-23-24-12-13-36-33-27-14-19-6-4-5-7-20(19)16-30(27)37(22-8-2-1-3-9-22)31(32(24)33)18-26(23)25(21)17-29(28)35;1-10(2,3)8(12)7-9(13)11(4,5)6;/h1-13,15-18H;7,12H,1-6H3;/q-1;;/b;8-7-;
InChIKeyQGHQGJGUKNJLBS-HXIBTQJOSA-N
MW856.01 g/mol
LogP12.31
Rot. Bonds2

About CID 176880876

CID 176880876 (PubChem CID 176880876) has the molecular formula C44H37F2IrN2O2- and a molecular weight of 856.01 g/mol.

Molecular Properties

Compound NameCID 176880876
PubChem CID176880876
Molecular FormulaC44H37F2IrN2O2-
Molecular Weight856.01 g/mol
Exact Mass856.25
IUPAC Name—
SMILESCC(C)(C)C(=O)/C=C(\O)C(C)(C)C.Fc1cc2ccc3c4ccnc5c4c(cc3c2cc1F)N(c1ccccc1)c1cc2ccccc2[c-]c1-5.[Ir]
InChIInChI=1S/C33H17F2N2.C11H20O2.Ir/c34-28-15-21-10-11-23-24-12-13-36-33-27-14-19-6-4-5-7-20(19)16-30(27)37(22-8-2-1-3-9-22)31(32(24)33)18-26(23)25(21)17-29(28)35;1-10(2,3)8(12)7-9(13)11(4,5)6;/h1-13,15-18H;7,12H,1-6H3;/q-1;;/b;8-7-;
InChIKeyQGHQGJGUKNJLBS-HXIBTQJOSA-N
XLogP12.31
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500856.01
LogP ≤ 512.31
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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CID 176881118
7-fluoro-5-methyl-1-(1H-naphthalen-1-id-2-yl)-6-phenylisoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 171435639
CID 176881060
CID 176881060
CID 164814859
CID 164814859
CID 165170330
CID 165170330
CID 164814840
CID 164814840
CID 165170279
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6-fluoro-28-phenyl-16,28-diazaheptacyclo[15.11.1.03,12.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4(9),5,7,10,12,14,16,18,20,22,24,26-tetradecaene
CID 176880776
6-fluoro-8-methyl-28-phenyl-16,28-diazaheptacyclo[15.11.1.03,12.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4(9),5,7,10,12,14,16,18,20,22,24,26-tetradecaene
CID 176881018
bis(4-(3,5-dimethylbenzene-6-id-1-yl)benzo[f]isoquinoline);(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 168745438

Frequently Asked Questions

What is the IUPAC name of CID 176880876?
The IUPAC name of CID 176880876 (CID 176880876) is not available.
What is the SMILES notation for CID 176880876?
The canonical SMILES for CID 176880876 is CC(C)(C)C(=O)/C=C(\O)C(C)(C)C.Fc1cc2ccc3c4ccnc5c4c(cc3c2cc1F)N(c1ccccc1)c1cc2ccccc2[c-]c1-5.[Ir].
What is the InChIKey of CID 176880876?
The InChIKey is QGHQGJGUKNJLBS-HXIBTQJOSA-N. The full InChI is InChI=1S/C33H17F2N2.C11H20O2.Ir/c34-28-15-21-10-11-23-24-12-13-36-33-27-14-19-6-4-5-7-20(19)16-30(27)37(22-8-2-1-3-9-22)31(32(24)33)18-26(23)25(21)17-29(28)35;1-10(2,3)8(12)7-9(13)11(4,5)6;/h1-13,15-18H;7,12H,1-6H3;/q-1;;/b;8-7-;.
What are the key properties of CID 176880876?
CID 176880876 has a molecular weight of 856.01 g/mol, XLogP of 12.31, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176880876 is sourced from PubChem (CID 176880876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).