CID 177109335

C44H44F3IrN2O2- — CID 177109335

IUPAC—
SMILESCC(C)(Cc1ccc2c(c1)c1cccc3c4cc5ccccc5[c-]c4c4ncnc2c4c31)C(F)(F)F.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C31H20F3N2.C13H24O2.Ir/c1-30(2,31(32,33)34)15-17-10-11-22-23(12-17)20-8-5-9-21-24-13-18-6-3-4-7-19(18)14-25(24)29-27(26(20)21)28(22)35-16-36-29;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h3-13,16H,15H2,1-2H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyXBJMRLTVYDVAPP-DZTQYQPZSA-N
MW882.06 g/mol
LogP12.63
Rot. Bonds9

About CID 177109335

CID 177109335 (PubChem CID 177109335) has the molecular formula C44H44F3IrN2O2- and a molecular weight of 882.06 g/mol.

Molecular Properties

Compound NameCID 177109335
PubChem CID177109335
Molecular FormulaC44H44F3IrN2O2-
Molecular Weight882.06 g/mol
Exact Mass882.30
IUPAC Name—
SMILESCC(C)(Cc1ccc2c(c1)c1cccc3c4cc5ccccc5[c-]c4c4ncnc2c4c31)C(F)(F)F.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C31H20F3N2.C13H24O2.Ir/c1-30(2,31(32,33)34)15-17-10-11-22-23(12-17)20-8-5-9-21-24-13-18-6-3-4-7-19(18)14-25(24)29-27(26(20)21)28(22)35-16-36-29;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h3-13,16H,15H2,1-2H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyXBJMRLTVYDVAPP-DZTQYQPZSA-N
XLogP12.63
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500882.06
LogP ≤ 512.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'naphth_amino_A(25)', 'substructure': 'N/A'}, {'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_2', 'substructure': 'N/A'}

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Related Compounds

CID 177109304
CID 177109304
CID 153466597
CID 153466597
CID 177286113
CID 177286113
CID 177119934
CID 177119934
CID 177286223
CID 177286223
CID 153466607
CID 153466607
CID 177120075
CID 177120075
CID 177109262
CID 177109262
CID 177109378
CID 177109378
4-(4-deuterio-1H-naphthalen-1-id-2-yl)-7-(2,2-dimethylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 176865228
CID 164727959
CID 164727959
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7,10-difluorobenzo[g]quinazoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 155760282

Frequently Asked Questions

What is the IUPAC name of CID 177109335?
The IUPAC name of CID 177109335 (CID 177109335) is not available.
What is the SMILES notation for CID 177109335?
The canonical SMILES for CID 177109335 is CC(C)(Cc1ccc2c(c1)c1cccc3c4cc5ccccc5[c-]c4c4ncnc2c4c31)C(F)(F)F.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].
What is the InChIKey of CID 177109335?
The InChIKey is XBJMRLTVYDVAPP-DZTQYQPZSA-N. The full InChI is InChI=1S/C31H20F3N2.C13H24O2.Ir/c1-30(2,31(32,33)34)15-17-10-11-22-23(12-17)20-8-5-9-21-24-13-18-6-3-4-7-19(18)14-25(24)29-27(26(20)21)28(22)35-16-36-29;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h3-13,16H,15H2,1-2H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of CID 177109335?
CID 177109335 has a molecular weight of 882.06 g/mol, XLogP of 12.63, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177109335 is sourced from PubChem (CID 177109335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).