CID 177120075

C42H49IrN2O2- — CID 177120075

IUPAC—
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1c2ccc(CC(C)(C)C)cc2n2c3cccnc3c3[c-]c4ccccc4cc3c12.[Ir]
InChIInChI=1S/C29H25N2.C13H24O2.Ir/c1-18-22-12-11-19(17-29(2,3)4)14-26(22)31-25-10-7-13-30-27(25)23-15-20-8-5-6-9-21(20)16-24(23)28(18)31;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h5-14,16H,17H2,1-4H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyZQBODKJBSKNUCY-DZTQYQPZSA-N
MW806.08 g/mol
LogP11.51
Rot. Bonds8

About CID 177120075

CID 177120075 (PubChem CID 177120075) has the molecular formula C42H49IrN2O2- and a molecular weight of 806.08 g/mol.

Molecular Properties

Compound NameCID 177120075
PubChem CID177120075
Molecular FormulaC42H49IrN2O2-
Molecular Weight806.08 g/mol
Exact Mass806.34
IUPAC Name—
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1c2ccc(CC(C)(C)C)cc2n2c3cccnc3c3[c-]c4ccccc4cc3c12.[Ir]
InChIInChI=1S/C29H25N2.C13H24O2.Ir/c1-18-22-12-11-19(17-29(2,3)4)14-26(22)31-25-10-7-13-30-27(25)23-15-20-8-5-6-9-21(20)16-24(23)28(18)31;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h5-14,16H,17H2,1-4H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyZQBODKJBSKNUCY-DZTQYQPZSA-N
XLogP11.51
TPSA54.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.08
LogP ≤ 511.51
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_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

CID 177120079
CID 177120079
CID 168721234
CID 168721234
CID 177120102
CID 177120102
CID 177119934
CID 177119934
CID 177109335
CID 177109335
CID 168721175
CID 168721175
CID 177109323
CID 177109323
CID 168721141
CID 168721141
2-deuterio-7-(2,2-dimethylpropyl)-4-(1H-naphthalen-1-id-2-yl)-[1]benzothiolo[3,2-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 176865272
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 177109288
CID 177109288
CID 177120098
CID 177120098

Frequently Asked Questions

What is the IUPAC name of CID 177120075?
The IUPAC name of CID 177120075 (CID 177120075) is not available.
What is the SMILES notation for CID 177120075?
The canonical SMILES for CID 177120075 is CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1c2ccc(CC(C)(C)C)cc2n2c3cccnc3c3[c-]c4ccccc4cc3c12.[Ir].
What is the InChIKey of CID 177120075?
The InChIKey is ZQBODKJBSKNUCY-DZTQYQPZSA-N. The full InChI is InChI=1S/C29H25N2.C13H24O2.Ir/c1-18-22-12-11-19(17-29(2,3)4)14-26(22)31-25-10-7-13-30-27(25)23-15-20-8-5-6-9-21(20)16-24(23)28(18)31;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h5-14,16H,17H2,1-4H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of CID 177120075?
CID 177120075 has a molecular weight of 806.08 g/mol, XLogP of 11.51, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177120075 is sourced from PubChem (CID 177120075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).