CID 176851645

C43H53IrN2O2- — CID 176851645

IUPAC—
SMILESCCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.Cc1[c-]c2c3nccc4c(CC(C)(C)C)ccc(c43)n3c4ccccc4c(c1C)c23.[Ir]
InChIInChI=1S/C28H25N2.C15H28O2.Ir/c1-16-14-21-26-25-19(12-13-29-26)18(15-28(3,4)5)10-11-23(25)30-22-9-7-6-8-20(22)24(17(16)2)27(21)30;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h6-13H,15H2,1-5H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;
InChIKeyMUUACSWVZBJBNS-SWPBDETKSA-N
MW822.13 g/mol
LogP12.04
Rot. Bonds8

About CID 176851645

CID 176851645 (PubChem CID 176851645) has the molecular formula C43H53IrN2O2- and a molecular weight of 822.13 g/mol.

Molecular Properties

Compound NameCID 176851645
PubChem CID176851645
Molecular FormulaC43H53IrN2O2-
Molecular Weight822.13 g/mol
Exact Mass822.37
IUPAC Name—
SMILESCCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.Cc1[c-]c2c3nccc4c(CC(C)(C)C)ccc(c43)n3c4ccccc4c(c1C)c23.[Ir]
InChIInChI=1S/C28H25N2.C15H28O2.Ir/c1-16-14-21-26-25-19(12-13-29-26)18(15-28(3,4)5)10-11-23(25)30-22-9-7-6-8-20(22)24(17(16)2)27(21)30;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h6-13H,15H2,1-5H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;
InChIKeyMUUACSWVZBJBNS-SWPBDETKSA-N
XLogP12.04
TPSA54.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.13
LogP ≤ 512.04
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_2', '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 176851645?
The IUPAC name of CID 176851645 (CID 176851645) is not available.
What is the SMILES notation for CID 176851645?
The canonical SMILES for CID 176851645 is CCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.Cc1[c-]c2c3nccc4c(CC(C)(C)C)ccc(c43)n3c4ccccc4c(c1C)c23.[Ir].
What is the InChIKey of CID 176851645?
The InChIKey is MUUACSWVZBJBNS-SWPBDETKSA-N. The full InChI is InChI=1S/C28H25N2.C15H28O2.Ir/c1-16-14-21-26-25-19(12-13-29-26)18(15-28(3,4)5)10-11-23(25)30-22-9-7-6-8-20(22)24(17(16)2)27(21)30;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h6-13H,15H2,1-5H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;.
What are the key properties of CID 176851645?
CID 176851645 has a molecular weight of 822.13 g/mol, XLogP of 12.04, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176851645 is sourced from PubChem (CID 176851645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).