CID 176881043

C46H50IrNO2- — CID 176881043

IUPAC—
SMILESCC(C)c1ccc2ccc3c4ccnc5c4c(cc3c2c1)C(C)(C)c1cc2ccccc2[c-]c1-5.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C33H26N.C13H24O2.Ir/c1-19(2)21-10-9-20-11-12-24-25-13-14-34-32-28-16-22-7-5-6-8-23(22)17-29(28)33(3,4)30(31(25)32)18-27(24)26(20)15-21;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h5-15,17-19H,1-4H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyIFPAAENOZHYHHS-DZTQYQPZSA-N
MW841.13 g/mol
LogP12.79
Rot. Bonds8

About CID 176881043

CID 176881043 (PubChem CID 176881043) has the molecular formula C46H50IrNO2- and a molecular weight of 841.13 g/mol.

Molecular Properties

Compound NameCID 176881043
PubChem CID176881043
Molecular FormulaC46H50IrNO2-
Molecular Weight841.13 g/mol
Exact Mass841.35
IUPAC Name—
SMILESCC(C)c1ccc2ccc3c4ccnc5c4c(cc3c2c1)C(C)(C)c1cc2ccccc2[c-]c1-5.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C33H26N.C13H24O2.Ir/c1-19(2)21-10-9-20-11-12-24-25-13-14-34-32-28-16-22-7-5-6-8-23(22)17-29(28)33(3,4)30(31(25)32)18-27(24)26(20)15-21;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h5-15,17-19H,1-4H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyIFPAAENOZHYHHS-DZTQYQPZSA-N
XLogP12.79
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.13
LogP ≤ 512.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 176881043?
The IUPAC name of CID 176881043 (CID 176881043) is not available.
What is the SMILES notation for CID 176881043?
The canonical SMILES for CID 176881043 is CC(C)c1ccc2ccc3c4ccnc5c4c(cc3c2c1)C(C)(C)c1cc2ccccc2[c-]c1-5.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].
What is the InChIKey of CID 176881043?
The InChIKey is IFPAAENOZHYHHS-DZTQYQPZSA-N. The full InChI is InChI=1S/C33H26N.C13H24O2.Ir/c1-19(2)21-10-9-20-11-12-24-25-13-14-34-32-28-16-22-7-5-6-8-23(22)17-29(28)33(3,4)30(31(25)32)18-27(24)26(20)15-21;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h5-15,17-19H,1-4H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of CID 176881043?
CID 176881043 has a molecular weight of 841.13 g/mol, XLogP of 12.79, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176881043 is sourced from PubChem (CID 176881043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).