CID 164815560

C32H23IrN2O2Se- — CID 164815560

IUPAC—
SMILESCC(=O)/C=C(/C)O.[Ir].[c-]1ccc2c3c1c1nc4ccccc4cc1[se]c1cccc(c13)n2-c1ccccc1
InChIInChI=1S/C27H15N2Se.C5H8O2.Ir/c1-2-9-18(10-3-1)29-21-13-6-11-19-25(21)26-22(29)14-7-15-23(26)30-24-16-17-8-4-5-12-20(17)28-27(19)24;1-4(6)3-5(2)7;/h1-10,12-16H;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyTWPKBPMUQWZEGP-LWFKIUJUSA-N
MW738.73 g/mol
LogP7.53
Rot. Bonds2

About CID 164815560

CID 164815560 (PubChem CID 164815560) has the molecular formula C32H23IrN2O2Se- and a molecular weight of 738.73 g/mol.

Molecular Properties

Compound NameCID 164815560
PubChem CID164815560
Molecular FormulaC32H23IrN2O2Se-
Molecular Weight738.73 g/mol
Exact Mass740.06
IUPAC Name—
SMILESCC(=O)/C=C(/C)O.[Ir].[c-]1ccc2c3c1c1nc4ccccc4cc1[se]c1cccc(c13)n2-c1ccccc1
InChIInChI=1S/C27H15N2Se.C5H8O2.Ir/c1-2-9-18(10-3-1)29-21-13-6-11-19-25(21)26-22(29)14-7-15-23(26)30-24-16-17-8-4-5-12-20(17)28-27(19)24;1-4(6)3-5(2)7;/h1-10,12-16H;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyTWPKBPMUQWZEGP-LWFKIUJUSA-N
XLogP7.53
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.73
LogP ≤ 57.53
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

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CID 164814291
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CID 164814872
CID 164815167
CID 164815167
4-(7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaen-6-yl)-9-methyl-3H-carbazol-3-ide;4-hydroxypent-3-en-2-one;iridium
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CID 164814880
CID 164814880
7-carbazol-9-yl-5-phenyl-9H-pyrido[3,2-b]indol-9-ide;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 59459719
CID 164814807
CID 164814807
CID 162103608
CID 162103608
(Z)-4-hydroxypent-3-en-2-one;iridium;5-phenylbenzimidazolo[1,2-a]benzimidazole
CID 153419325

Frequently Asked Questions

What is the IUPAC name of CID 164815560?
The IUPAC name of CID 164815560 (CID 164815560) is not available.
What is the SMILES notation for CID 164815560?
The canonical SMILES for CID 164815560 is CC(=O)/C=C(/C)O.[Ir].[c-]1ccc2c3c1c1nc4ccccc4cc1[se]c1cccc(c13)n2-c1ccccc1.
What is the InChIKey of CID 164815560?
The InChIKey is TWPKBPMUQWZEGP-LWFKIUJUSA-N. The full InChI is InChI=1S/C27H15N2Se.C5H8O2.Ir/c1-2-9-18(10-3-1)29-21-13-6-11-19-25(21)26-22(29)14-7-15-23(26)30-24-16-17-8-4-5-12-20(17)28-27(19)24;1-4(6)3-5(2)7;/h1-10,12-16H;3,6H,1-2H3;/q-1;;/b;4-3-;.
What are the key properties of CID 164815560?
CID 164815560 has a molecular weight of 738.73 g/mol, XLogP of 7.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164815560 is sourced from PubChem (CID 164815560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).