CID 168721234

C39H46IrNO3- — CID 168721234

IUPAC—
SMILESCC(C)(C)Cc1ccc(-c2ccnc3c2oc2cc4ccccc4[c-]c23)cc1.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C26H22NO.C13H24O2.Ir/c1-26(2,3)16-17-8-10-18(11-9-17)21-12-13-27-24-22-14-19-6-4-5-7-20(19)15-23(22)28-25(21)24;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-13,15H,16H2,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyHCYMYLLPMPGDJM-DZTQYQPZSA-N
MW769.02 g/mol
LogP11.06
Rot. Bonds9

About CID 168721234

CID 168721234 (PubChem CID 168721234) has the molecular formula C39H46IrNO3- and a molecular weight of 769.02 g/mol.

Molecular Properties

Compound NameCID 168721234
PubChem CID168721234
Molecular FormulaC39H46IrNO3-
Molecular Weight769.02 g/mol
Exact Mass769.31
IUPAC Name—
SMILESCC(C)(C)Cc1ccc(-c2ccnc3c2oc2cc4ccccc4[c-]c23)cc1.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C26H22NO.C13H24O2.Ir/c1-26(2,3)16-17-8-10-18(11-9-17)21-12-13-27-24-22-14-19-6-4-5-7-20(19)15-23(22)28-25(21)24;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-13,15H,16H2,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyHCYMYLLPMPGDJM-DZTQYQPZSA-N
XLogP11.06
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.02
LogP ≤ 511.06
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'}

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Related Compounds

CID 177120075
CID 177120075
CID 168721175
CID 168721175
CID 168721141
CID 168721141
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-[4-(2,2-dimethylpropyl)phenyl]-5,5,6,6,7-pentamethyl-12H-naphtho[2,3-h]quinolin-12-ide;iridium
CID 176585562
CID 177109288
CID 177109288
6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[4-(2,2-dimethylpropyl)phenyl]-3-methylpyridazine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 164729350
[6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[4-(2,2-dimethylpropyl)phenyl]-3-pyridinyl]-trifluorosilane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 164796384
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;7-(2,2-dimethylpropyl)-1-(5H-naphtho[2,1-b][1]benzofuran-5-id-6-yl)-[1]benzothiolo[2,3-c]pyridine;iridium
CID 171423638
CID 177120102
CID 177120102
1-[6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-[4-(2,2-dimethylpropyl)phenyl]-3-pyridinyl]-2,2,2-trifluoroethanone;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 164796419
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
CID 177109323
CID 177109323

Frequently Asked Questions

What is the IUPAC name of CID 168721234?
The IUPAC name of CID 168721234 (CID 168721234) is not available.
What is the SMILES notation for CID 168721234?
The canonical SMILES for CID 168721234 is CC(C)(C)Cc1ccc(-c2ccnc3c2oc2cc4ccccc4[c-]c23)cc1.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].
What is the InChIKey of CID 168721234?
The InChIKey is HCYMYLLPMPGDJM-DZTQYQPZSA-N. The full InChI is InChI=1S/C26H22NO.C13H24O2.Ir/c1-26(2,3)16-17-8-10-18(11-9-17)21-12-13-27-24-22-14-19-6-4-5-7-20(19)15-23(22)28-25(21)24;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-13,15H,16H2,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of CID 168721234?
CID 168721234 has a molecular weight of 769.02 g/mol, XLogP of 11.06, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 168721234 is sourced from PubChem (CID 168721234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).