CID 177286113

C47H54IrN3O2- — CID 177286113

IUPAC—
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1ccc2[c-]c3c(cc2n1)c1cc(C(C)(C)C)cc2c4cc(C(C)(C)C)ccc4c4ncnc3c4c12.[Ir]
InChIInChI=1S/C34H30N3.C13H24O2.Ir/c1-18-8-9-19-12-27-24(16-28(19)37-18)26-15-21(34(5,6)7)14-25-23-13-20(33(2,3)4)10-11-22(23)31-30(29(25)26)32(27)36-17-35-31;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h8-11,13-17H,1-7H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyDSRROHVVNPRINF-DZTQYQPZSA-N
MW885.18 g/mol
LogP12.80
Rot. Bonds7

About CID 177286113

CID 177286113 (PubChem CID 177286113) has the molecular formula C47H54IrN3O2- and a molecular weight of 885.18 g/mol.

Molecular Properties

Compound NameCID 177286113
PubChem CID177286113
Molecular FormulaC47H54IrN3O2-
Molecular Weight885.18 g/mol
Exact Mass885.39
IUPAC Name—
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1ccc2[c-]c3c(cc2n1)c1cc(C(C)(C)C)cc2c4cc(C(C)(C)C)ccc4c4ncnc3c4c12.[Ir]
InChIInChI=1S/C34H30N3.C13H24O2.Ir/c1-18-8-9-19-12-27-24(16-28(19)37-18)26-15-21(34(5,6)7)14-25-23-13-20(33(2,3)4)10-11-22(23)31-30(29(25)26)32(27)36-17-35-31;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h8-11,13-17H,1-7H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyDSRROHVVNPRINF-DZTQYQPZSA-N
XLogP12.80
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500885.18
LogP ≤ 512.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

Analyze CID 177286113 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 177286223
CID 177286223
CID 177109304
CID 177109304
CID 177109335
CID 177109335
CID 177109262
CID 177109262
CID 153466607
CID 153466607
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;7-(2,2-dimethylpropyl)-4-(2-methyl-8-propan-2-yl-5H-quinolin-5-id-6-yl)-[1]benzothiolo[3,2-d]pyrimidine;iridium
CID 177286119
CID 177109378
CID 177109378
4-(8-tert-butyl-2-methyl-5H-quinolin-5-id-6-yl)-7-(4,4-dimethylcyclohexyl)-[1]benzoselenolo[3,2-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 177286233
CID 153466597
CID 153466597
[7-(7-tert-butyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-5-methyl-8H-naphthalen-8-id-2-yl]-trimethylsilane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 176855377
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
4-(8-tert-butyl-2-methyl-5H-quinolin-5-id-6-yl)-7-cyclohexyl-[1]benzothiolo[3,2-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 177286117

Frequently Asked Questions

What is the IUPAC name of CID 177286113?
The IUPAC name of CID 177286113 (CID 177286113) is not available.
What is the SMILES notation for CID 177286113?
The canonical SMILES for CID 177286113 is CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1ccc2[c-]c3c(cc2n1)c1cc(C(C)(C)C)cc2c4cc(C(C)(C)C)ccc4c4ncnc3c4c12.[Ir].
What is the InChIKey of CID 177286113?
The InChIKey is DSRROHVVNPRINF-DZTQYQPZSA-N. The full InChI is InChI=1S/C34H30N3.C13H24O2.Ir/c1-18-8-9-19-12-27-24(16-28(19)37-18)26-15-21(34(5,6)7)14-25-23-13-20(33(2,3)4)10-11-22(23)31-30(29(25)26)32(27)36-17-35-31;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h8-11,13-17H,1-7H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of CID 177286113?
CID 177286113 has a molecular weight of 885.18 g/mol, XLogP of 12.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177286113 is sourced from PubChem (CID 177286113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).