CID 164814725

C33H32IrNO3- — CID 164814725

IUPAC—
SMILESCC(=O)/C=C(/C)O.CC(C)Cc1ccc2c3c1oc1ccnc(c13)-c1[c-]cc3ccccc3c1C2(C)C.[Ir]
InChIInChI=1S/C28H24NO.C5H8O2.Ir/c1-16(2)15-18-10-12-21-23-24-22(30-27(18)23)13-14-29-26(24)20-11-9-17-7-5-6-8-19(17)25(20)28(21,3)4;1-4(6)3-5(2)7;/h5-10,12-14,16H,15H2,1-4H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyOZVKAAGXKHDZLQ-LWFKIUJUSA-N
MW682.84 g/mol
LogP8.47
Rot. Bonds3

About CID 164814725

CID 164814725 (PubChem CID 164814725) has the molecular formula C33H32IrNO3- and a molecular weight of 682.84 g/mol.

Molecular Properties

Compound NameCID 164814725
PubChem CID164814725
Molecular FormulaC33H32IrNO3-
Molecular Weight682.84 g/mol
Exact Mass683.20
IUPAC Name—
SMILESCC(=O)/C=C(/C)O.CC(C)Cc1ccc2c3c1oc1ccnc(c13)-c1[c-]cc3ccccc3c1C2(C)C.[Ir]
InChIInChI=1S/C28H24NO.C5H8O2.Ir/c1-16(2)15-18-10-12-21-23-24-22(30-27(18)23)13-14-29-26(24)20-11-9-17-7-5-6-8-19(17)25(20)28(21,3)4;1-4(6)3-5(2)7;/h5-10,12-14,16H,15H2,1-4H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyOZVKAAGXKHDZLQ-LWFKIUJUSA-N
XLogP8.47
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.84
LogP ≤ 58.47
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

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(Z)-4-hydroxypent-3-en-2-one;iridium;4,4,7,7-tetramethyl-15-(4-propan-2-yl-2H-naphthalen-2-id-1-yl)-17-oxa-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12,14-hexaene
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1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 171439173
CID 165170354
CID 165170354
CID 164815424
CID 164815424
(Z)-4-hydroxypent-3-en-2-one;iridium;1-(2,4,5-trifluorobenzene-6-id-1-yl)isoquinoline
CID 59476034
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CID 59522714
CID 59522714

Frequently Asked Questions

What is the IUPAC name of CID 164814725?
The IUPAC name of CID 164814725 (CID 164814725) is not available.
What is the SMILES notation for CID 164814725?
The canonical SMILES for CID 164814725 is CC(=O)/C=C(/C)O.CC(C)Cc1ccc2c3c1oc1ccnc(c13)-c1[c-]cc3ccccc3c1C2(C)C.[Ir].
What is the InChIKey of CID 164814725?
The InChIKey is OZVKAAGXKHDZLQ-LWFKIUJUSA-N. The full InChI is InChI=1S/C28H24NO.C5H8O2.Ir/c1-16(2)15-18-10-12-21-23-24-22(30-27(18)23)13-14-29-26(24)20-11-9-17-7-5-6-8-19(17)25(20)28(21,3)4;1-4(6)3-5(2)7;/h5-10,12-14,16H,15H2,1-4H3;3,6H,1-2H3;/q-1;;/b;4-3-;.
What are the key properties of CID 164814725?
CID 164814725 has a molecular weight of 682.84 g/mol, XLogP of 8.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164814725 is sourced from PubChem (CID 164814725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).