CID 164815462

C28H24IrNO2SSi- — CID 164815462

IUPAC—
SMILESCC(=O)/C=C(/C)O.C[Si]1(C)c2cccc3c2-c2c1ccnc2-c1[c-]c2ccccc2cc1S3.[Ir]
InChIInChI=1S/C23H16NSSi.C5H8O2.Ir/c1-26(2)19-9-5-8-17-21(19)22-20(26)10-11-24-23(22)16-12-14-6-3-4-7-15(14)13-18(16)25-17;1-4(6)3-5(2)7;/h3-11,13H,1-2H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyIWGXGDYMWBCXDB-LWFKIUJUSA-N
MW658.88 g/mol
LogP6.00
Rot. Bonds1

About CID 164815462

CID 164815462 (PubChem CID 164815462) has the molecular formula C28H24IrNO2SSi- and a molecular weight of 658.88 g/mol.

Molecular Properties

Compound NameCID 164815462
PubChem CID164815462
Molecular FormulaC28H24IrNO2SSi-
Molecular Weight658.88 g/mol
Exact Mass659.09
IUPAC Name—
SMILESCC(=O)/C=C(/C)O.C[Si]1(C)c2cccc3c2-c2c1ccnc2-c1[c-]c2ccccc2cc1S3.[Ir]
InChIInChI=1S/C23H16NSSi.C5H8O2.Ir/c1-26(2)19-9-5-8-17-21(19)22-20(26)10-11-24-23(22)16-12-14-6-3-4-7-15(14)13-18(16)25-17;1-4(6)3-5(2)7;/h3-11,13H,1-2H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyIWGXGDYMWBCXDB-LWFKIUJUSA-N
XLogP6.00
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.88
LogP ≤ 56.00
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': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

CID 164815121
CID 164815121
(Z)-4-hydroxypent-3-en-2-one;iridium;1-(2,4,5-trifluorobenzene-6-id-1-yl)isoquinoline
CID 59476034
CID 164815199
CID 164815199
CID 176881118
CID 176881118
(Z)-4-hydroxypent-3-en-2-one;iridium;3-(5-trimethylgermylisoquinolin-1-yl)-4H-naphthalen-4-ide-1-carbonitrile
CID 176878573
CID 176880737
CID 176880737
CID 176881036
CID 176881036
CID 164815053
CID 164815053
(Z)-4-hydroxypent-3-en-2-one;iridium;3-(7-trimethylgermylbenzo[f]isoquinolin-4-yl)-4H-naphthalen-4-ide-1-carbonitrile
CID 177293475
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methylbenzo[f]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 176751489
(Z)-4-hydroxypent-3-en-2-one;iridium;8-methyl-1-(4-propan-2-yl-1H-phenanthren-1-id-2-yl)-[1]benzothiolo[2,3-c]pyridine
CID 171460295
(Z)-4-hydroxypent-3-en-2-one;iridium;4-phenylbenzo[f]isoquinoline
CID 59470234

Frequently Asked Questions

What is the IUPAC name of CID 164815462?
The IUPAC name of CID 164815462 (CID 164815462) is not available.
What is the SMILES notation for CID 164815462?
The canonical SMILES for CID 164815462 is CC(=O)/C=C(/C)O.C[Si]1(C)c2cccc3c2-c2c1ccnc2-c1[c-]c2ccccc2cc1S3.[Ir].
What is the InChIKey of CID 164815462?
The InChIKey is IWGXGDYMWBCXDB-LWFKIUJUSA-N. The full InChI is InChI=1S/C23H16NSSi.C5H8O2.Ir/c1-26(2)19-9-5-8-17-21(19)22-20(26)10-11-24-23(22)16-12-14-6-3-4-7-15(14)13-18(16)25-17;1-4(6)3-5(2)7;/h3-11,13H,1-2H3;3,6H,1-2H3;/q-1;;/b;4-3-;.
What are the key properties of CID 164815462?
CID 164815462 has a molecular weight of 658.88 g/mol, XLogP of 6.00, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164815462 is sourced from PubChem (CID 164815462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).