CID 164814872

C35H29IrN2O2- — CID 164814872

IUPAC—
SMILESCC(=O)/C=C(/C)O.CC1(C)c2c(ncc3ccccc23)-c2[c-]ccc3c2c2c1cccc2n3-c1ccccc1.[Ir]
InChIInChI=1S/C30H21N2.C5H8O2.Ir/c1-30(2)23-15-9-17-25-27(23)26-22(29-28(30)21-13-7-6-10-19(21)18-31-29)14-8-16-24(26)32(25)20-11-4-3-5-12-20;1-4(6)3-5(2)7;/h3-13,15-18H,1-2H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyQTEIEZNSQJTQTI-LWFKIUJUSA-N
MW701.85 g/mol
LogP8.47
Rot. Bonds2

About CID 164814872

CID 164814872 (PubChem CID 164814872) has the molecular formula C35H29IrN2O2- and a molecular weight of 701.85 g/mol.

Molecular Properties

Compound NameCID 164814872
PubChem CID164814872
Molecular FormulaC35H29IrN2O2-
Molecular Weight701.85 g/mol
Exact Mass702.19
IUPAC Name—
SMILESCC(=O)/C=C(/C)O.CC1(C)c2c(ncc3ccccc23)-c2[c-]ccc3c2c2c1cccc2n3-c1ccccc1.[Ir]
InChIInChI=1S/C30H21N2.C5H8O2.Ir/c1-30(2)23-15-9-17-25-27(23)26-22(29-28(30)21-13-7-6-10-19(21)18-31-29)14-8-16-24(26)32(25)20-11-4-3-5-12-20;1-4(6)3-5(2)7;/h3-13,15-18H,1-2H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyQTEIEZNSQJTQTI-LWFKIUJUSA-N
XLogP8.47
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.85
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

CID 164814440
CID 164814440
CID 164814807
CID 164814807
CID 158094821
CID 158094821
CID 164815424
CID 164815424
CID 164815407
CID 164815407
CID 164814733
CID 164814733
CID 164814880
CID 164814880
CID 164815560
CID 164815560
CID 164748808
CID 164748808
CID 164814758
CID 164814758
CID 164749181
CID 164749181
CID 164814304
CID 164814304

Frequently Asked Questions

What is the IUPAC name of CID 164814872?
The IUPAC name of CID 164814872 (CID 164814872) is not available.
What is the SMILES notation for CID 164814872?
The canonical SMILES for CID 164814872 is CC(=O)/C=C(/C)O.CC1(C)c2c(ncc3ccccc23)-c2[c-]ccc3c2c2c1cccc2n3-c1ccccc1.[Ir].
What is the InChIKey of CID 164814872?
The InChIKey is QTEIEZNSQJTQTI-LWFKIUJUSA-N. The full InChI is InChI=1S/C30H21N2.C5H8O2.Ir/c1-30(2)23-15-9-17-25-27(23)26-22(29-28(30)21-13-7-6-10-19(21)18-31-29)14-8-16-24(26)32(25)20-11-4-3-5-12-20;1-4(6)3-5(2)7;/h3-13,15-18H,1-2H3;3,6H,1-2H3;/q-1;;/b;4-3-;.
What are the key properties of CID 164814872?
CID 164814872 has a molecular weight of 701.85 g/mol, XLogP of 8.47, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164814872 is sourced from PubChem (CID 164814872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).