CID 164796272

C33H29IrN3O2-2 — CID 164796272

IUPAC—
SMILESCC(=O)/C=C(/C)O.CC(C)N1[CH-]N(c2[c-]c3c4ccccc4n4c5ccccc5c(c2)c34)c2ccccc21.[Ir]
InChIInChI=1S/C28H21N3.C5H8O2.Ir/c1-18(2)29-17-30(27-14-8-7-13-26(27)29)19-15-22-20-9-3-5-11-24(20)31-25-12-6-4-10-21(25)23(16-19)28(22)31;1-4(6)3-5(2)7;/h3-15,17-18H,1-2H3;3,6H,1-2H3;/q-2;;/b;4-3-;
InChIKeyYPYHNSGDWAVMMW-LWFKIUJUSA-N
MW691.83 g/mol
LogP8.16
Rot. Bonds3

About CID 164796272

CID 164796272 (PubChem CID 164796272) has the molecular formula C33H29IrN3O2-2 and a molecular weight of 691.83 g/mol.

Molecular Properties

Compound NameCID 164796272
PubChem CID164796272
Molecular FormulaC33H29IrN3O2-2
Molecular Weight691.83 g/mol
Exact Mass692.19
IUPAC Name—
SMILESCC(=O)/C=C(/C)O.CC(C)N1[CH-]N(c2[c-]c3c4ccccc4n4c5ccccc5c(c2)c34)c2ccccc21.[Ir]
InChIInChI=1S/C28H21N3.C5H8O2.Ir/c1-18(2)29-17-30(27-14-8-7-13-26(27)29)19-15-22-20-9-3-5-11-24(20)31-25-12-6-4-10-21(25)23(16-19)28(22)31;1-4(6)3-5(2)7;/h3-15,17-18H,1-2H3;3,6H,1-2H3;/q-2;;/b;4-3-;
InChIKeyYPYHNSGDWAVMMW-LWFKIUJUSA-N
XLogP8.16
TPSA48.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.83
LogP ≤ 58.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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CID 164795888
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CID 10684381
(Z)-4-hydroxypent-3-en-2-one;iridium;bis(9-[2-(2-methoxyethoxy)ethyl]-3-quinolin-2-yl-2H-carbazol-2-ide)
CID 139253815
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CID 139253848
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CID 59575301
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CID 158994830
5,11-dimethyl-2,14-diazaheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(24),3(8),4,6,9(26),10,12,15,17,19,21(25),22-dodecaene
CID 170037845
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CID 168739600
(Z)-4-hydroxypent-3-en-2-one;iridium;5-phenylbenzimidazolo[1,2-a]benzimidazole
CID 153419325
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Frequently Asked Questions

What is the IUPAC name of CID 164796272?
The IUPAC name of CID 164796272 (CID 164796272) is not available.
What is the SMILES notation for CID 164796272?
The canonical SMILES for CID 164796272 is CC(=O)/C=C(/C)O.CC(C)N1[CH-]N(c2[c-]c3c4ccccc4n4c5ccccc5c(c2)c34)c2ccccc21.[Ir].
What is the InChIKey of CID 164796272?
The InChIKey is YPYHNSGDWAVMMW-LWFKIUJUSA-N. The full InChI is InChI=1S/C28H21N3.C5H8O2.Ir/c1-18(2)29-17-30(27-14-8-7-13-26(27)29)19-15-22-20-9-3-5-11-24(20)31-25-12-6-4-10-21(25)23(16-19)28(22)31;1-4(6)3-5(2)7;/h3-15,17-18H,1-2H3;3,6H,1-2H3;/q-2;;/b;4-3-;.
What are the key properties of CID 164796272?
CID 164796272 has a molecular weight of 691.83 g/mol, XLogP of 8.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164796272 is sourced from PubChem (CID 164796272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).