CID 164814304

C45H56IrNO3- — CID 164814304

IUPAC—
SMILESCC(C)(C)c1c[c-]c2c3c1oc1c(C(C)(C)C)ccc(c13)C(C)(C)c1c-2ncc2ccccc12.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C32H32NO.C13H24O2.Ir/c1-30(2,3)22-14-13-20-24-25-21(15-16-23(31(4,5)6)29(25)34-28(22)24)32(7,8)26-19-12-10-9-11-18(19)17-33-27(20)26;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h9-12,14-17H,1-8H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyAZZCESGDKNKNNX-DZTQYQPZSA-N
MW851.16 g/mol
LogP12.70
Rot. Bonds7

About CID 164814304

CID 164814304 (PubChem CID 164814304) has the molecular formula C45H56IrNO3- and a molecular weight of 851.16 g/mol.

Molecular Properties

Compound NameCID 164814304
PubChem CID164814304
Molecular FormulaC45H56IrNO3-
Molecular Weight851.16 g/mol
Exact Mass851.39
IUPAC Name—
SMILESCC(C)(C)c1c[c-]c2c3c1oc1c(C(C)(C)C)ccc(c13)C(C)(C)c1c-2ncc2ccccc12.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C32H32NO.C13H24O2.Ir/c1-30(2,3)22-14-13-20-24-25-21(15-16-23(31(4,5)6)29(25)34-28(22)24)32(7,8)26-19-12-10-9-11-18(19)17-33-27(20)26;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h9-12,14-17H,1-8H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyAZZCESGDKNKNNX-DZTQYQPZSA-N
XLogP12.70
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.16
LogP ≤ 512.70
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'}

Analyze CID 164814304 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 164814440
CID 164814440
CID 164815306
CID 164815306
CID 164814429
CID 164814429
CID 164748808
CID 164748808
CID 164749181
CID 164749181
CID 164815506
CID 164815506
CID 164815126
CID 164815126
CID 164748584
CID 164748584
CID 164748454
CID 164748454
CID 164814851
CID 164814851
CID 164815148
CID 164815148
CID 164815161
CID 164815161

Frequently Asked Questions

What is the IUPAC name of CID 164814304?
The IUPAC name of CID 164814304 (CID 164814304) is not available.
What is the SMILES notation for CID 164814304?
The canonical SMILES for CID 164814304 is CC(C)(C)c1c[c-]c2c3c1oc1c(C(C)(C)C)ccc(c13)C(C)(C)c1c-2ncc2ccccc12.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].
What is the InChIKey of CID 164814304?
The InChIKey is AZZCESGDKNKNNX-DZTQYQPZSA-N. The full InChI is InChI=1S/C32H32NO.C13H24O2.Ir/c1-30(2,3)22-14-13-20-24-25-21(15-16-23(31(4,5)6)29(25)34-28(22)24)32(7,8)26-19-12-10-9-11-18(19)17-33-27(20)26;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h9-12,14-17H,1-8H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of CID 164814304?
CID 164814304 has a molecular weight of 851.16 g/mol, XLogP of 12.70, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164814304 is sourced from PubChem (CID 164814304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).