CID 157461354

C78H71AlIr3N4O6-3 — CID 157461354

IUPAC—
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.Cc1[c-]c(-c2ccc3ccccc3n2)cc(C)c1.Cc1[c-]c(-c2nccc3ccccc23)cc(C)c1.Cc1ccc2cccc(O[Al]Oc3ccc(-c4ccccc4)cc3)c2n1.Cc1cccnc1-c1[c-]cccc1.[Ir].[Ir].[Ir]
InChIInChI=1S/2C17H14N.C12H10N.C12H10O.C10H9NO.2C5H8O2.Al.3Ir/c1-12-9-13(2)11-15(10-12)17-16-6-4-3-5-14(16)7-8-18-17;1-12-9-13(2)11-15(10-12)17-8-7-14-5-3-4-6-16(14)18-17;1-10-6-5-9-13-12(10)11-7-3-2-4-8-11;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-7-5-6-8-3-2-4-9(12)10(8)11-7;2*1-4(6)3-5(2)7;;;;/h2*3-10H,1-2H3;2-7,9H,1H3;1-9,13H;2-6,12H,1H3;2*3,6H,1-2H3;;;;/q3*-1;;;;;+2;;;/p-2
InChIKeyWIROBOZKAWZNHN-UHFFFAOYSA-L
MW1764.08 g/mol
LogP18.76
Rot. Bonds10

About CID 157461354

CID 157461354 (PubChem CID 157461354) has the molecular formula C78H71AlIr3N4O6-3 and a molecular weight of 1764.08 g/mol.

Molecular Properties

Compound NameCID 157461354
PubChem CID157461354
Molecular FormulaC78H71AlIr3N4O6-3
Molecular Weight1764.08 g/mol
Exact Mass1765.41
IUPAC Name—
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.Cc1[c-]c(-c2ccc3ccccc3n2)cc(C)c1.Cc1[c-]c(-c2nccc3ccccc23)cc(C)c1.Cc1ccc2cccc(O[Al]Oc3ccc(-c4ccccc4)cc3)c2n1.Cc1cccnc1-c1[c-]cccc1.[Ir].[Ir].[Ir]
InChIInChI=1S/2C17H14N.C12H10N.C12H10O.C10H9NO.2C5H8O2.Al.3Ir/c1-12-9-13(2)11-15(10-12)17-16-6-4-3-5-14(16)7-8-18-17;1-12-9-13(2)11-15(10-12)17-8-7-14-5-3-4-6-16(14)18-17;1-10-6-5-9-13-12(10)11-7-3-2-4-8-11;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-7-5-6-8-3-2-4-9(12)10(8)11-7;2*1-4(6)3-5(2)7;;;;/h2*3-10H,1-2H3;2-7,9H,1H3;1-9,13H;2-6,12H,1H3;2*3,6H,1-2H3;;;;/q3*-1;;;;;+2;;;/p-2
InChIKeyWIROBOZKAWZNHN-UHFFFAOYSA-L
XLogP18.76
TPSA144.62 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001764.08
LogP ≤ 518.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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'}

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Frequently Asked Questions

What is the IUPAC name of CID 157461354?
The IUPAC name of CID 157461354 (CID 157461354) is not available.
What is the SMILES notation for CID 157461354?
The canonical SMILES for CID 157461354 is CC(=O)C=C(C)O.CC(=O)C=C(C)O.Cc1[c-]c(-c2ccc3ccccc3n2)cc(C)c1.Cc1[c-]c(-c2nccc3ccccc23)cc(C)c1.Cc1ccc2cccc(O[Al]Oc3ccc(-c4ccccc4)cc3)c2n1.Cc1cccnc1-c1[c-]cccc1.[Ir].[Ir].[Ir].
What is the InChIKey of CID 157461354?
The InChIKey is WIROBOZKAWZNHN-UHFFFAOYSA-L. The full InChI is InChI=1S/2C17H14N.C12H10N.C12H10O.C10H9NO.2C5H8O2.Al.3Ir/c1-12-9-13(2)11-15(10-12)17-16-6-4-3-5-14(16)7-8-18-17;1-12-9-13(2)11-15(10-12)17-8-7-14-5-3-4-6-16(14)18-17;1-10-6-5-9-13-12(10)11-7-3-2-4-8-11;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-7-5-6-8-3-2-4-9(12)10(8)11-7;2*1-4(6)3-5(2)7;;;;/h2*3-10H,1-2H3;2-7,9H,1H3;1-9,13H;2-6,12H,1H3;2*3,6H,1-2H3;;;;/q3*-1;;;;;+2;;;/p-2.
What are the key properties of CID 157461354?
CID 157461354 has a molecular weight of 1764.08 g/mol, XLogP of 18.76, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157461354 is sourced from PubChem (CID 157461354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).