CID 177109262

C49H56IrNO2- — CID 177109262

IUPAC—
SMILESCC(C)(C)Cc1c2ccccc2[c-]c2c3nccc4c5ccc(C(C)(C)C)cc5c5cccc(c12)c5c43.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C36H32N.C13H24O2.Ir/c1-35(2,3)20-30-23-11-8-7-10-21(23)18-29-31(30)27-13-9-12-25-28-19-22(36(4,5)6)14-15-24(28)26-16-17-37-34(29)33(26)32(25)27;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h7-17,19H,20H2,1-6H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyCNTCCPPITIKLND-DZTQYQPZSA-N
MW883.21 g/mol
LogP13.99
Rot. Bonds8

About CID 177109262

CID 177109262 (PubChem CID 177109262) has the molecular formula C49H56IrNO2- and a molecular weight of 883.21 g/mol.

Molecular Properties

Compound NameCID 177109262
PubChem CID177109262
Molecular FormulaC49H56IrNO2-
Molecular Weight883.21 g/mol
Exact Mass883.39
IUPAC Name—
SMILESCC(C)(C)Cc1c2ccccc2[c-]c2c3nccc4c5ccc(C(C)(C)C)cc5c5cccc(c12)c5c43.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C36H32N.C13H24O2.Ir/c1-35(2,3)20-30-23-11-8-7-10-21(23)18-29-31(30)27-13-9-12-25-28-19-22(36(4,5)6)14-15-24(28)26-16-17-37-34(29)33(26)32(25)27;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h7-17,19H,20H2,1-6H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyCNTCCPPITIKLND-DZTQYQPZSA-N
XLogP13.99
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500883.21
LogP ≤ 513.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 177109294
CID 177109294
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2,2-dimethylpropyl)-2,8-phenanthroline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 156667177
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2,2-dimethylpropyl)-[1]benzotellurolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 164733562
CID 170658587
CID 170658587
CID 177109335
CID 177109335
CID 176607128
CID 176607128
CID 177286113
CID 177286113
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(3-methylpentan-3-yl)-[1]benzothiolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 154599318
CID 177286223
CID 177286223
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
CID 177109304
CID 177109304
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;7-(2,2-dimethylpropyl)-1-(5H-naphtho[2,1-b][1]benzothiol-5-id-6-yl)-[1]benzothiolo[2,3-c]pyridine;iridium
CID 171423633

Frequently Asked Questions

What is the IUPAC name of CID 177109262?
The IUPAC name of CID 177109262 (CID 177109262) is not available.
What is the SMILES notation for CID 177109262?
The canonical SMILES for CID 177109262 is CC(C)(C)Cc1c2ccccc2[c-]c2c3nccc4c5ccc(C(C)(C)C)cc5c5cccc(c12)c5c43.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].
What is the InChIKey of CID 177109262?
The InChIKey is CNTCCPPITIKLND-DZTQYQPZSA-N. The full InChI is InChI=1S/C36H32N.C13H24O2.Ir/c1-35(2,3)20-30-23-11-8-7-10-21(23)18-29-31(30)27-13-9-12-25-28-19-22(36(4,5)6)14-15-24(28)26-16-17-37-34(29)33(26)32(25)27;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h7-17,19H,20H2,1-6H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of CID 177109262?
CID 177109262 has a molecular weight of 883.21 g/mol, XLogP of 13.99, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177109262 is sourced from PubChem (CID 177109262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).