CID 177286223

C40H46IrN3O2- — CID 177286223

IUPAC—
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1ccc2[c-]c3c(cc2n1)c1cccc2c(CC(C)(C)C)cc4ncnc3c4c21.[Ir]
InChIInChI=1S/C27H22N3.C13H24O2.Ir/c1-15-8-9-16-10-21-20(12-22(16)30-15)19-7-5-6-18-17(13-27(2,3)4)11-23-25(24(18)19)26(21)29-14-28-23;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h5-9,11-12,14H,13H2,1-4H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyBQFGTJYFZLKVBE-DZTQYQPZSA-N
MW793.04 g/mol
LogP10.64
Rot. Bonds8

About CID 177286223

CID 177286223 (PubChem CID 177286223) has the molecular formula C40H46IrN3O2- and a molecular weight of 793.04 g/mol.

Molecular Properties

Compound NameCID 177286223
PubChem CID177286223
Molecular FormulaC40H46IrN3O2-
Molecular Weight793.04 g/mol
Exact Mass793.32
IUPAC Name—
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1ccc2[c-]c3c(cc2n1)c1cccc2c(CC(C)(C)C)cc4ncnc3c4c21.[Ir]
InChIInChI=1S/C27H22N3.C13H24O2.Ir/c1-15-8-9-16-10-21-20(12-22(16)30-15)19-7-5-6-18-17(13-27(2,3)4)11-23-25(24(18)19)26(21)29-14-28-23;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h5-9,11-12,14H,13H2,1-4H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyBQFGTJYFZLKVBE-DZTQYQPZSA-N
XLogP10.64
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.04
LogP ≤ 510.64
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'}

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Related Compounds

CID 177286113
CID 177286113
CID 153466607
CID 153466607
CID 153466597
CID 153466597
CID 177109335
CID 177109335
CID 177109304
CID 177109304
CID 177109378
CID 177109378
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;7-(2,2-dimethylpropyl)-8-methyl-4-(2-methyl-8-propan-2-yl-5H-quinolin-5-id-6-yl)-[1]benzothiolo[3,2-d]pyrimidine;iridium
CID 177286101
CID 177109294
CID 177109294
CID 177109262
CID 177109262
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-(2,2-dimethylpropyl)pyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 153484578
(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
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;[3-[4-(2,2-dimethylpropyl)-3,7-dithia-5,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-9-yl]-4H-naphthalen-4-id-1-yl]-trimethylsilane;iridium
CID 170932109

Frequently Asked Questions

What is the IUPAC name of CID 177286223?
The IUPAC name of CID 177286223 (CID 177286223) is not available.
What is the SMILES notation for CID 177286223?
The canonical SMILES for CID 177286223 is CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1ccc2[c-]c3c(cc2n1)c1cccc2c(CC(C)(C)C)cc4ncnc3c4c21.[Ir].
What is the InChIKey of CID 177286223?
The InChIKey is BQFGTJYFZLKVBE-DZTQYQPZSA-N. The full InChI is InChI=1S/C27H22N3.C13H24O2.Ir/c1-15-8-9-16-10-21-20(12-22(16)30-15)19-7-5-6-18-17(13-27(2,3)4)11-23-25(24(18)19)26(21)29-14-28-23;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h5-9,11-12,14H,13H2,1-4H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of CID 177286223?
CID 177286223 has a molecular weight of 793.04 g/mol, XLogP of 10.64, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177286223 is sourced from PubChem (CID 177286223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).