CID 164815407

C28H21IrN2O2Se- — CID 164815407

IUPAC—
SMILESCC(=O)/C=C(/C)O.[Ir].[c-]1ccc2c3c1c1ncccc1[se]c1cccc(c13)n2-c1ccccc1
InChIInChI=1S/C23H13N2Se.C5H8O2.Ir/c1-2-7-15(8-3-1)25-17-10-4-9-16-21(17)22-18(25)11-5-12-19(22)26-20-13-6-14-24-23(16)20;1-4(6)3-5(2)7;/h1-8,10-14H;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyANGZCPXSCNLLNQ-LWFKIUJUSA-N
MW688.67 g/mol
LogP6.38
Rot. Bonds2

About CID 164815407

CID 164815407 (PubChem CID 164815407) has the molecular formula C28H21IrN2O2Se- and a molecular weight of 688.67 g/mol.

Molecular Properties

Compound NameCID 164815407
PubChem CID164815407
Molecular FormulaC28H21IrN2O2Se-
Molecular Weight688.67 g/mol
Exact Mass690.04
IUPAC Name—
SMILESCC(=O)/C=C(/C)O.[Ir].[c-]1ccc2c3c1c1ncccc1[se]c1cccc(c13)n2-c1ccccc1
InChIInChI=1S/C23H13N2Se.C5H8O2.Ir/c1-2-7-15(8-3-1)25-17-10-4-9-16-21(17)22-18(25)11-5-12-19(22)26-20-13-6-14-24-23(16)20;1-4(6)3-5(2)7;/h1-8,10-14H;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyANGZCPXSCNLLNQ-LWFKIUJUSA-N
XLogP6.38
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.67
LogP ≤ 56.38
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 164815560
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CID 164814758
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 164814872
CID 164814872
CID 164815167
CID 164815167
CID 164814880
CID 164814880
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
CID 159898463
[2-[2-(hydroxymethyl)-4-pyrido[3,2-b]indol-5-ylbenzene-6-id-1-yl]-4-pyridinyl]methanol;(Z)-4-hydroxypent-3-en-2-one;platinum
CID 58401452
8-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-id-2-yl)-7H-quinolin-7-ide;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 58444372
10H-benzo[h]quinolin-10-ide;bis(4-hydroxypent-3-en-2-one);bis(iridium);7-methyl-2-(3-phenylbenzene-6-id-1-yl)quinoline
CID 160647236
CID 164814733
CID 164814733
bis(9-[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]carbazole);(Z)-4-hydroxypent-3-en-2-one;iridium
CID 59546725

Frequently Asked Questions

What is the IUPAC name of CID 164815407?
The IUPAC name of CID 164815407 (CID 164815407) is not available.
What is the SMILES notation for CID 164815407?
The canonical SMILES for CID 164815407 is CC(=O)/C=C(/C)O.[Ir].[c-]1ccc2c3c1c1ncccc1[se]c1cccc(c13)n2-c1ccccc1.
What is the InChIKey of CID 164815407?
The InChIKey is ANGZCPXSCNLLNQ-LWFKIUJUSA-N. The full InChI is InChI=1S/C23H13N2Se.C5H8O2.Ir/c1-2-7-15(8-3-1)25-17-10-4-9-16-21(17)22-18(25)11-5-12-19(22)26-20-13-6-14-24-23(16)20;1-4(6)3-5(2)7;/h1-8,10-14H;3,6H,1-2H3;/q-1;;/b;4-3-;.
What are the key properties of CID 164815407?
CID 164815407 has a molecular weight of 688.67 g/mol, XLogP of 6.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164815407 is sourced from PubChem (CID 164815407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).