CID 162474237

C38H44IrNO2- — CID 162474237

IUPAC—
SMILESCC(C)CC(=O)/C=C(\O)CC(C)C.Cc1c[c-]c2c(c1)-c1cc(C)ccc1-c1cc(CC(C)C)cc3ccnc-2c13.[Ir]
InChIInChI=1S/C27H24N.C11H20O2.Ir/c1-16(2)11-19-14-20-9-10-28-27-22-8-6-18(4)13-24(22)23-12-17(3)5-7-21(23)25(15-19)26(20)27;1-8(2)5-10(12)7-11(13)6-9(3)4;/h5-7,9-10,12-16H,11H2,1-4H3;7-9,12H,5-6H2,1-4H3;/q-1;;/b;10-7-;
InChIKeyNAJITIKDBAXUQD-YAJOTRLJSA-N
MW738.99 g/mol
LogP10.25
Rot. Bonds7

About CID 162474237

CID 162474237 (PubChem CID 162474237) has the molecular formula C38H44IrNO2- and a molecular weight of 738.99 g/mol.

Molecular Properties

Compound NameCID 162474237
PubChem CID162474237
Molecular FormulaC38H44IrNO2-
Molecular Weight738.99 g/mol
Exact Mass739.30
IUPAC Name—
SMILESCC(C)CC(=O)/C=C(\O)CC(C)C.Cc1c[c-]c2c(c1)-c1cc(C)ccc1-c1cc(CC(C)C)cc3ccnc-2c13.[Ir]
InChIInChI=1S/C27H24N.C11H20O2.Ir/c1-16(2)11-19-14-20-9-10-28-27-22-8-6-18(4)13-24(22)23-12-17(3)5-7-21(23)25(15-19)26(20)27;1-8(2)5-10(12)7-11(13)6-9(3)4;/h5-7,9-10,12-16H,11H2,1-4H3;7-9,12H,5-6H2,1-4H3;/q-1;;/b;10-7-;
InChIKeyNAJITIKDBAXUQD-YAJOTRLJSA-N
XLogP10.25
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.99
LogP ≤ 510.25
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'}

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Related Compounds

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CID 162474423
CID 162474308
CID 162474308
CID 162474247
CID 162474247
CID 162485878
CID 162485878
CID 162474253
CID 162474253
6-cyclopentyl-1-(6-methyl-3H-dibenzofuran-3-id-4-yl)isoquinoline;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium
CID 167337788
CID 166496784
CID 166496784
(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium;2-(3-methylbenzene-6-id-1-yl)-5-(2-methylpropyl)-1H-naphthalen-1-ide
CID 172504440
2-(3,5-dimethylbenzene-6-id-1-yl)-3-methyl-4-(2-methylpropyl)quinoline;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium
CID 155627691

Frequently Asked Questions

What is the IUPAC name of CID 162474237?
The IUPAC name of CID 162474237 (CID 162474237) is not available.
What is the SMILES notation for CID 162474237?
The canonical SMILES for CID 162474237 is CC(C)CC(=O)/C=C(\O)CC(C)C.Cc1c[c-]c2c(c1)-c1cc(C)ccc1-c1cc(CC(C)C)cc3ccnc-2c13.[Ir].
What is the InChIKey of CID 162474237?
The InChIKey is NAJITIKDBAXUQD-YAJOTRLJSA-N. The full InChI is InChI=1S/C27H24N.C11H20O2.Ir/c1-16(2)11-19-14-20-9-10-28-27-22-8-6-18(4)13-24(22)23-12-17(3)5-7-21(23)25(15-19)26(20)27;1-8(2)5-10(12)7-11(13)6-9(3)4;/h5-7,9-10,12-16H,11H2,1-4H3;7-9,12H,5-6H2,1-4H3;/q-1;;/b;10-7-;.
What are the key properties of CID 162474237?
CID 162474237 has a molecular weight of 738.99 g/mol, XLogP of 10.25, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162474237 is sourced from PubChem (CID 162474237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).