CID 168721141

C42H45IrN2O2- — CID 168721141

IUPAC—
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1cccc(C)c1-n1c2cc3ccccc3[c-]c2c2nccc(-c3ccccc3)c21.[Ir]
InChIInChI=1S/C29H21N2.C13H24O2.Ir/c1-19-9-8-10-20(2)28(19)31-26-18-23-14-7-6-13-22(23)17-25(26)27-29(31)24(15-16-30-27)21-11-4-3-5-12-21;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h3-16,18H,1-2H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyHAJLVHYEYJYVFL-DZTQYQPZSA-N
MW802.05 g/mol
LogP11.28
Rot. Bonds9

About CID 168721141

CID 168721141 (PubChem CID 168721141) has the molecular formula C42H45IrN2O2- and a molecular weight of 802.05 g/mol.

Molecular Properties

Compound NameCID 168721141
PubChem CID168721141
Molecular FormulaC42H45IrN2O2-
Molecular Weight802.05 g/mol
Exact Mass802.31
IUPAC Name—
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1cccc(C)c1-n1c2cc3ccccc3[c-]c2c2nccc(-c3ccccc3)c21.[Ir]
InChIInChI=1S/C29H21N2.C13H24O2.Ir/c1-19-9-8-10-20(2)28(19)31-26-18-23-14-7-6-13-22(23)17-25(26)27-29(31)24(15-16-30-27)21-11-4-3-5-12-21;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h3-16,18H,1-2H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyHAJLVHYEYJYVFL-DZTQYQPZSA-N
XLogP11.28
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.05
LogP ≤ 511.28
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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Frequently Asked Questions

What is the IUPAC name of CID 168721141?
The IUPAC name of CID 168721141 (CID 168721141) is not available.
What is the SMILES notation for CID 168721141?
The canonical SMILES for CID 168721141 is CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1cccc(C)c1-n1c2cc3ccccc3[c-]c2c2nccc(-c3ccccc3)c21.[Ir].
What is the InChIKey of CID 168721141?
The InChIKey is HAJLVHYEYJYVFL-DZTQYQPZSA-N. The full InChI is InChI=1S/C29H21N2.C13H24O2.Ir/c1-19-9-8-10-20(2)28(19)31-26-18-23-14-7-6-13-22(23)17-25(26)27-29(31)24(15-16-30-27)21-11-4-3-5-12-21;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h3-16,18H,1-2H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of CID 168721141?
CID 168721141 has a molecular weight of 802.05 g/mol, XLogP of 11.28, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 168721141 is sourced from PubChem (CID 168721141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).