CID 158094821

C170H134FIr8N9O7-8 — CID 158094821

IUPAC—
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC1(C)c2c(ncc3ccccc23)-c2[c-]ccc3cccc1c23.CC1(C)c2c(ncc3ccccc23)-c2[c-]ccc3cccc1c23.CC1(C)c2ccc[c-]c2-c2ncc3ccccc3c21.CC1(C)c2ccc[c-]c2-c2ncc3ccccc3c21.Fc1ccc2cc(-c3[c-]cccc3)ncc2c1.Oc1ccccc1-c1ccccn1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccc2ccccc2c1-c1cc2ccccc2cn1.[c-]1ccccc1-c1cc2ccccc2cn1.[c-]1ccccc1-c1cc2ccccc2cn1
InChIInChI=1S/2C22H16N.C19H12N.2C18H14N.C15H9FN.2C15H10N.C11H9NO.3C5H8O2.8Ir/c2*1-22(2)18-12-6-9-14-8-5-11-17(19(14)18)21-20(22)16-10-4-3-7-15(16)13-23-21;1-2-8-16-13-20-19(12-15(16)7-1)18-11-5-9-14-6-3-4-10-17(14)18;2*1-18(2)15-10-6-5-9-14(15)17-16(18)13-8-4-3-7-12(13)11-19-17;16-14-7-6-12-9-15(17-10-13(12)8-14)11-4-2-1-3-5-11;2*1-2-6-12(7-3-1)15-10-13-8-4-5-9-14(13)11-16-15;13-11-7-2-1-5-9(11)10-6-3-4-8-12-10;3*1-4(6)3-5(2)7;;;;;;;;/h2*3-10,12-13H,1-2H3;1-10,12-13H;2*3-8,10-11H,1-2H3;1-4,6-10H;2*1-6,8-11H;1-8,13H;3*3,6H,1-2H3;;;;;;;;/q8*-1;;;;;;;;;;;;
InChIKeyGOXMIQQOXAIZDL-UHFFFAOYSA-N
MW3971.73 g/mol
LogP41.32
Rot. Bonds8

About CID 158094821

CID 158094821 (PubChem CID 158094821) has the molecular formula C170H134FIr8N9O7-8 and a molecular weight of 3971.73 g/mol.

Molecular Properties

Compound NameCID 158094821
PubChem CID158094821
Molecular FormulaC170H134FIr8N9O7-8
Molecular Weight3971.73 g/mol
Exact Mass3975.75
IUPAC Name—
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC1(C)c2c(ncc3ccccc23)-c2[c-]ccc3cccc1c23.CC1(C)c2c(ncc3ccccc23)-c2[c-]ccc3cccc1c23.CC1(C)c2ccc[c-]c2-c2ncc3ccccc3c21.CC1(C)c2ccc[c-]c2-c2ncc3ccccc3c21.Fc1ccc2cc(-c3[c-]cccc3)ncc2c1.Oc1ccccc1-c1ccccn1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccc2ccccc2c1-c1cc2ccccc2cn1.[c-]1ccccc1-c1cc2ccccc2cn1.[c-]1ccccc1-c1cc2ccccc2cn1
InChIInChI=1S/2C22H16N.C19H12N.2C18H14N.C15H9FN.2C15H10N.C11H9NO.3C5H8O2.8Ir/c2*1-22(2)18-12-6-9-14-8-5-11-17(19(14)18)21-20(22)16-10-4-3-7-15(16)13-23-21;1-2-8-16-13-20-19(12-15(16)7-1)18-11-5-9-14-6-3-4-10-17(14)18;2*1-18(2)15-10-6-5-9-14(15)17-16(18)13-8-4-3-7-12(13)11-19-17;16-14-7-6-12-9-15(17-10-13(12)8-14)11-4-2-1-3-5-11;2*1-2-6-12(7-3-1)15-10-13-8-4-5-9-14(13)11-16-15;13-11-7-2-1-5-9(11)10-6-3-4-8-12-10;3*1-4(6)3-5(2)7;;;;;;;;/h2*3-10,12-13H,1-2H3;1-10,12-13H;2*3-8,10-11H,1-2H3;1-4,6-10H;2*1-6,8-11H;1-8,13H;3*3,6H,1-2H3;;;;;;;;/q8*-1;;;;;;;;;;;;
InChIKeyGOXMIQQOXAIZDL-UHFFFAOYSA-N
XLogP41.32
TPSA248.14 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms195
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003971.73
LogP ≤ 541.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

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 158094821?
The IUPAC name of CID 158094821 (CID 158094821) is not available.
What is the SMILES notation for CID 158094821?
The canonical SMILES for CID 158094821 is CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC1(C)c2c(ncc3ccccc23)-c2[c-]ccc3cccc1c23.CC1(C)c2c(ncc3ccccc23)-c2[c-]ccc3cccc1c23.CC1(C)c2ccc[c-]c2-c2ncc3ccccc3c21.CC1(C)c2ccc[c-]c2-c2ncc3ccccc3c21.Fc1ccc2cc(-c3[c-]cccc3)ncc2c1.Oc1ccccc1-c1ccccn1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccc2ccccc2c1-c1cc2ccccc2cn1.[c-]1ccccc1-c1cc2ccccc2cn1.[c-]1ccccc1-c1cc2ccccc2cn1.
What is the InChIKey of CID 158094821?
The InChIKey is GOXMIQQOXAIZDL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H16N.C19H12N.2C18H14N.C15H9FN.2C15H10N.C11H9NO.3C5H8O2.8Ir/c2*1-22(2)18-12-6-9-14-8-5-11-17(19(14)18)21-20(22)16-10-4-3-7-15(16)13-23-21;1-2-8-16-13-20-19(12-15(16)7-1)18-11-5-9-14-6-3-4-10-17(14)18;2*1-18(2)15-10-6-5-9-14(15)17-16(18)13-8-4-3-7-12(13)11-19-17;16-14-7-6-12-9-15(17-10-13(12)8-14)11-4-2-1-3-5-11;2*1-2-6-12(7-3-1)15-10-13-8-4-5-9-14(13)11-16-15;13-11-7-2-1-5-9(11)10-6-3-4-8-12-10;3*1-4(6)3-5(2)7;;;;;;;;/h2*3-10,12-13H,1-2H3;1-10,12-13H;2*3-8,10-11H,1-2H3;1-4,6-10H;2*1-6,8-11H;1-8,13H;3*3,6H,1-2H3;;;;;;;;/q8*-1;;;;;;;;;;;;.
What are the key properties of CID 158094821?
CID 158094821 has a molecular weight of 3971.73 g/mol, XLogP of 41.32, 8 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158094821 is sourced from PubChem (CID 158094821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).