CID 168732842

C49H62IrNO2S- — CID 168732842

IUPAC—
SMILESCCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.Cc1ccc2c(CC(C)(C)C)c3c([c-]c2c1)-c1nccc2c1c(cc1c(CC(C)(C)C)cccc12)S3.[Ir]
InChIInChI=1S/C34H34NS.C15H28O2.Ir/c1-20-11-12-23-22(15-20)16-27-31-30-25(13-14-35-31)24-10-8-9-21(18-33(2,3)4)26(24)17-29(30)36-32(27)28(23)19-34(5,6)7;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h8-15,17H,18-19H2,1-7H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;
InChIKeyAPPIRFNGJNBCTD-SWPBDETKSA-N
MW921.32 g/mol
LogP14.61
Rot. Bonds9

About CID 168732842

CID 168732842 (PubChem CID 168732842) has the molecular formula C49H62IrNO2S- and a molecular weight of 921.32 g/mol.

Molecular Properties

Compound NameCID 168732842
PubChem CID168732842
Molecular FormulaC49H62IrNO2S-
Molecular Weight921.32 g/mol
Exact Mass921.41
IUPAC Name—
SMILESCCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.Cc1ccc2c(CC(C)(C)C)c3c([c-]c2c1)-c1nccc2c1c(cc1c(CC(C)(C)C)cccc12)S3.[Ir]
InChIInChI=1S/C34H34NS.C15H28O2.Ir/c1-20-11-12-23-22(15-20)16-27-31-30-25(13-14-35-31)24-10-8-9-21(18-33(2,3)4)26(24)17-29(30)36-32(27)28(23)19-34(5,6)7;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h8-15,17H,18-19H2,1-7H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;
InChIKeyAPPIRFNGJNBCTD-SWPBDETKSA-N
XLogP14.61
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500921.32
LogP ≤ 514.61
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 168732842?
The IUPAC name of CID 168732842 (CID 168732842) is not available.
What is the SMILES notation for CID 168732842?
The canonical SMILES for CID 168732842 is CCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.Cc1ccc2c(CC(C)(C)C)c3c([c-]c2c1)-c1nccc2c1c(cc1c(CC(C)(C)C)cccc12)S3.[Ir].
What is the InChIKey of CID 168732842?
The InChIKey is APPIRFNGJNBCTD-SWPBDETKSA-N. The full InChI is InChI=1S/C34H34NS.C15H28O2.Ir/c1-20-11-12-23-22(15-20)16-27-31-30-25(13-14-35-31)24-10-8-9-21(18-33(2,3)4)26(24)17-29(30)36-32(27)28(23)19-34(5,6)7;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h8-15,17H,18-19H2,1-7H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;.
What are the key properties of CID 168732842?
CID 168732842 has a molecular weight of 921.32 g/mol, XLogP of 14.61, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 168732842 is sourced from PubChem (CID 168732842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).