CID 164814807

C43H45IrN2O2- — CID 164814807

IUPAC—
SMILESCC1(C)c2cc3ccccc3nc2-c2[c-]ccc3c2c2c1cccc2n3-c1ccccc1.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C30H21N2.C13H24O2.Ir/c1-30(2)22-14-9-17-26-28(22)27-21(29-23(30)18-19-10-6-7-15-24(19)31-29)13-8-16-25(27)32(26)20-11-4-3-5-12-20;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h3-12,14-18H,1-2H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyYBUACTDZMUIFDM-DZTQYQPZSA-N
MW814.06 g/mol
LogP11.31
Rot. Bonds8

About CID 164814807

CID 164814807 (PubChem CID 164814807) has the molecular formula C43H45IrN2O2- and a molecular weight of 814.06 g/mol.

Molecular Properties

Compound NameCID 164814807
PubChem CID164814807
Molecular FormulaC43H45IrN2O2-
Molecular Weight814.06 g/mol
Exact Mass814.31
IUPAC Name—
SMILESCC1(C)c2cc3ccccc3nc2-c2[c-]ccc3c2c2c1cccc2n3-c1ccccc1.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C30H21N2.C13H24O2.Ir/c1-30(2)22-14-9-17-26-28(22)27-21(29-23(30)18-19-10-6-7-15-24(19)31-29)13-8-16-25(27)32(26)20-11-4-3-5-12-20;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h3-12,14-18H,1-2H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyYBUACTDZMUIFDM-DZTQYQPZSA-N
XLogP11.31
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.06
LogP ≤ 511.31
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 164748457
CID 164748457
CID 164748584
CID 164748584
CID 164815323
CID 164815323
CID 164749089
CID 164749089
CID 164749115
CID 164749115
CID 164814851
CID 164814851
CID 164814287
CID 164814287
CID 164748292
CID 164748292
CID 164814440
CID 164814440
CID 164814872
CID 164814872
CID 164748808
CID 164748808
CID 164814429
CID 164814429

Frequently Asked Questions

What is the IUPAC name of CID 164814807?
The IUPAC name of CID 164814807 (CID 164814807) is not available.
What is the SMILES notation for CID 164814807?
The canonical SMILES for CID 164814807 is CC1(C)c2cc3ccccc3nc2-c2[c-]ccc3c2c2c1cccc2n3-c1ccccc1.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].
What is the InChIKey of CID 164814807?
The InChIKey is YBUACTDZMUIFDM-DZTQYQPZSA-N. The full InChI is InChI=1S/C30H21N2.C13H24O2.Ir/c1-30(2)22-14-9-17-26-28(22)27-21(29-23(30)18-19-10-6-7-15-24(19)31-29)13-8-16-25(27)32(26)20-11-4-3-5-12-20;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h3-12,14-18H,1-2H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of CID 164814807?
CID 164814807 has a molecular weight of 814.06 g/mol, XLogP of 11.31, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164814807 is sourced from PubChem (CID 164814807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).