CID 176880998

C46H43IrN2O2- — CID 176880998

IUPAC—
SMILESCC(C)(C)C(=O)/C=C(\O)C(C)(C)C.Cc1cc2ccc3c4ccnc5c4c(cc3c2cc1C)N(c1ccccc1)c1cc2ccccc2[c-]c1-5.[Ir]
InChIInChI=1S/C35H23N2.C11H20O2.Ir/c1-21-16-25-12-13-27-28-14-15-36-35-31-18-23-8-6-7-9-24(23)19-32(31)37(26-10-4-3-5-11-26)33(34(28)35)20-30(27)29(25)17-22(21)2;1-10(2,3)8(12)7-9(13)11(4,5)6;/h3-17,19-20H,1-2H3;7,12H,1-6H3;/q-1;;/b;8-7-;
InChIKeyANBRNSHKKJAHIV-HXIBTQJOSA-N
MW848.08 g/mol
LogP12.65
Rot. Bonds2

About CID 176880998

CID 176880998 (PubChem CID 176880998) has the molecular formula C46H43IrN2O2- and a molecular weight of 848.08 g/mol.

Molecular Properties

Compound NameCID 176880998
PubChem CID176880998
Molecular FormulaC46H43IrN2O2-
Molecular Weight848.08 g/mol
Exact Mass848.30
IUPAC Name—
SMILESCC(C)(C)C(=O)/C=C(\O)C(C)(C)C.Cc1cc2ccc3c4ccnc5c4c(cc3c2cc1C)N(c1ccccc1)c1cc2ccccc2[c-]c1-5.[Ir]
InChIInChI=1S/C35H23N2.C11H20O2.Ir/c1-21-16-25-12-13-27-28-14-15-36-35-31-18-23-8-6-7-9-24(23)19-32(31)37(26-10-4-3-5-11-26)33(34(28)35)20-30(27)29(25)17-22(21)2;1-10(2,3)8(12)7-9(13)11(4,5)6;/h3-17,19-20H,1-2H3;7,12H,1-6H3;/q-1;;/b;8-7-;
InChIKeyANBRNSHKKJAHIV-HXIBTQJOSA-N
XLogP12.65
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500848.08
LogP ≤ 512.65
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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 176880998?
The IUPAC name of CID 176880998 (CID 176880998) is not available.
What is the SMILES notation for CID 176880998?
The canonical SMILES for CID 176880998 is CC(C)(C)C(=O)/C=C(\O)C(C)(C)C.Cc1cc2ccc3c4ccnc5c4c(cc3c2cc1C)N(c1ccccc1)c1cc2ccccc2[c-]c1-5.[Ir].
What is the InChIKey of CID 176880998?
The InChIKey is ANBRNSHKKJAHIV-HXIBTQJOSA-N. The full InChI is InChI=1S/C35H23N2.C11H20O2.Ir/c1-21-16-25-12-13-27-28-14-15-36-35-31-18-23-8-6-7-9-24(23)19-32(31)37(26-10-4-3-5-11-26)33(34(28)35)20-30(27)29(25)17-22(21)2;1-10(2,3)8(12)7-9(13)11(4,5)6;/h3-17,19-20H,1-2H3;7,12H,1-6H3;/q-1;;/b;8-7-;.
What are the key properties of CID 176880998?
CID 176880998 has a molecular weight of 848.08 g/mol, XLogP of 12.65, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176880998 is sourced from PubChem (CID 176880998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).