CID 165170330

C34H32IrNO3S- — CID 165170330

IUPAC—
SMILESCC(C)(C)C(=O)/C=C(\O)C(C)(C)C.O=S1c2ccc[c-]c2-c2nccc3c2c1cc1c2ccccc2ccc31.[Ir]
InChIInChI=1S/C23H12NOS.C11H20O2.Ir/c25-26-20-8-4-3-7-18(20)23-22-17(11-12-24-23)16-10-9-14-5-1-2-6-15(14)19(16)13-21(22)26;1-10(2,3)8(12)7-9(13)11(4,5)6;/h1-6,8-13H;7,12H,1-6H3;/q-1;;/b;8-7-;
InChIKeyDKJZCBLYSMABQQ-HXIBTQJOSA-N
MW726.92 g/mol
LogP8.58
Rot. Bonds1

About CID 165170330

CID 165170330 (PubChem CID 165170330) has the molecular formula C34H32IrNO3S- and a molecular weight of 726.92 g/mol.

Molecular Properties

Compound NameCID 165170330
PubChem CID165170330
Molecular FormulaC34H32IrNO3S-
Molecular Weight726.92 g/mol
Exact Mass727.17
IUPAC Name—
SMILESCC(C)(C)C(=O)/C=C(\O)C(C)(C)C.O=S1c2ccc[c-]c2-c2nccc3c2c1cc1c2ccccc2ccc31.[Ir]
InChIInChI=1S/C23H12NOS.C11H20O2.Ir/c25-26-20-8-4-3-7-18(20)23-22-17(11-12-24-23)16-10-9-14-5-1-2-6-15(14)19(16)13-21(22)26;1-10(2,3)8(12)7-9(13)11(4,5)6;/h1-6,8-13H;7,12H,1-6H3;/q-1;;/b;8-7-;
InChIKeyDKJZCBLYSMABQQ-HXIBTQJOSA-N
XLogP8.58
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.92
LogP ≤ 58.58
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

CID 165170354
CID 165170354
CID 165170383
CID 165170383
CID 165170279
CID 165170279
CID 165170372
CID 165170372
bis(4-(3,5-dimethylbenzene-6-id-1-yl)benzo[f]isoquinoline);(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 168745438
CID 165170297
CID 165170297
(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;4-(3-methyl-5-phenylbenzene-2-id-1-yl)benzo[f]isoquinoline
CID 168745112
CID 165170264
CID 165170264
CID 176880737
CID 176880737
1-(4-tert-butylbenzene-6-id-1-yl)isoquinoline;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 160716172
CID 176881118
CID 176881118
CID 165170389
CID 165170389

Frequently Asked Questions

What is the IUPAC name of CID 165170330?
The IUPAC name of CID 165170330 (CID 165170330) is not available.
What is the SMILES notation for CID 165170330?
The canonical SMILES for CID 165170330 is CC(C)(C)C(=O)/C=C(\O)C(C)(C)C.O=S1c2ccc[c-]c2-c2nccc3c2c1cc1c2ccccc2ccc31.[Ir].
What is the InChIKey of CID 165170330?
The InChIKey is DKJZCBLYSMABQQ-HXIBTQJOSA-N. The full InChI is InChI=1S/C23H12NOS.C11H20O2.Ir/c25-26-20-8-4-3-7-18(20)23-22-17(11-12-24-23)16-10-9-14-5-1-2-6-15(14)19(16)13-21(22)26;1-10(2,3)8(12)7-9(13)11(4,5)6;/h1-6,8-13H;7,12H,1-6H3;/q-1;;/b;8-7-;.
What are the key properties of CID 165170330?
CID 165170330 has a molecular weight of 726.92 g/mol, XLogP of 8.58, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165170330 is sourced from PubChem (CID 165170330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).