CID 158890264

C179H137F9Ir6N14O2-10 — CID 158890264

IUPAC—
SMILESCC(=O)C=C(C)O.CC1(C)c2c(F)ccnc2-c2nccc3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2ccc[c-]c2-c2nccc3cccc1c23.Cc1cc[c-]c(-c2cc(C)ccn2)c1.Cc1cc[c-]c(-c2nccc3ccccc23)c1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/5C18H13FN.C18H14N.C17H13FN2.C16H12N.C13H12N.C11H8N.C9H5F3N3.C5H8O2.6Ir/c5*1-18(2)13-7-3-5-11-9-10-20-17(15(11)13)12-6-4-8-14(19)16(12)18;1-18(2)14-8-4-3-7-13(14)17-16-12(10-11-19-17)6-5-9-15(16)18;1-17(2)11-5-3-4-10-6-8-19-15(13(10)11)16-14(17)12(18)7-9-20-16;1-12-5-4-7-14(11-12)16-15-8-3-2-6-13(15)9-10-17-16;1-10-4-3-5-12(8-10)13-9-11(2)6-7-14-13;1-2-6-10(7-3-1)11-8-4-5-9-12-11;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;1-4(6)3-5(2)7;;;;;;/h5*3-5,7-10H,1-2H3;3-6,8-11H,1-2H3;3-9H,1-2H3;2-6,8-11H,1H3;3-4,6-9H,1-2H3;1-6,8-9H;1-5H;3,6H,1-2H3;;;;;;/q6*-1;;4*-1;;;;;;;
InChIKeyIAJMKBAJBFORAI-UHFFFAOYSA-N
MW3840.44 g/mol
LogP43.69
Rot. Bonds5

About CID 158890264

CID 158890264 (PubChem CID 158890264) has the molecular formula C179H137F9Ir6N14O2-10 and a molecular weight of 3840.44 g/mol.

Molecular Properties

Compound NameCID 158890264
PubChem CID158890264
Molecular FormulaC179H137F9Ir6N14O2-10
Molecular Weight3840.44 g/mol
Exact Mass3842.87
IUPAC Name—
SMILESCC(=O)C=C(C)O.CC1(C)c2c(F)ccnc2-c2nccc3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2ccc[c-]c2-c2nccc3cccc1c23.Cc1cc[c-]c(-c2cc(C)ccn2)c1.Cc1cc[c-]c(-c2nccc3ccccc23)c1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/5C18H13FN.C18H14N.C17H13FN2.C16H12N.C13H12N.C11H8N.C9H5F3N3.C5H8O2.6Ir/c5*1-18(2)13-7-3-5-11-9-10-20-17(15(11)13)12-6-4-8-14(19)16(12)18;1-18(2)14-8-4-3-7-13(14)17-16-12(10-11-19-17)6-5-9-15(16)18;1-17(2)11-5-3-4-10-6-8-19-15(13(10)11)16-14(17)12(18)7-9-20-16;1-12-5-4-7-14(11-12)16-15-8-3-2-6-13(15)9-10-17-16;1-10-4-3-5-12(8-10)13-9-11(2)6-7-14-13;1-2-6-10(7-3-1)11-8-4-5-9-12-11;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;1-4(6)3-5(2)7;;;;;;/h5*3-5,7-10H,1-2H3;3-6,8-11H,1-2H3;3-9H,1-2H3;2-6,8-11H,1H3;3-4,6-9H,1-2H3;1-6,8-9H;1-5H;3,6H,1-2H3;;;;;;/q6*-1;;4*-1;;;;;;;
InChIKeyIAJMKBAJBFORAI-UHFFFAOYSA-N
XLogP43.69
TPSA218.97 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds5
Heavy Atoms210
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003840.44
LogP ≤ 543.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

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'}

Analyze CID 158890264 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 158890264?
The IUPAC name of CID 158890264 (CID 158890264) is not available.
What is the SMILES notation for CID 158890264?
The canonical SMILES for CID 158890264 is CC(=O)C=C(C)O.CC1(C)c2c(F)ccnc2-c2nccc3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2ccc[c-]c2-c2nccc3cccc1c23.Cc1cc[c-]c(-c2cc(C)ccn2)c1.Cc1cc[c-]c(-c2nccc3ccccc23)c1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of CID 158890264?
The InChIKey is IAJMKBAJBFORAI-UHFFFAOYSA-N. The full InChI is InChI=1S/5C18H13FN.C18H14N.C17H13FN2.C16H12N.C13H12N.C11H8N.C9H5F3N3.C5H8O2.6Ir/c5*1-18(2)13-7-3-5-11-9-10-20-17(15(11)13)12-6-4-8-14(19)16(12)18;1-18(2)14-8-4-3-7-13(14)17-16-12(10-11-19-17)6-5-9-15(16)18;1-17(2)11-5-3-4-10-6-8-19-15(13(10)11)16-14(17)12(18)7-9-20-16;1-12-5-4-7-14(11-12)16-15-8-3-2-6-13(15)9-10-17-16;1-10-4-3-5-12(8-10)13-9-11(2)6-7-14-13;1-2-6-10(7-3-1)11-8-4-5-9-12-11;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;1-4(6)3-5(2)7;;;;;;/h5*3-5,7-10H,1-2H3;3-6,8-11H,1-2H3;3-9H,1-2H3;2-6,8-11H,1H3;3-4,6-9H,1-2H3;1-6,8-9H;1-5H;3,6H,1-2H3;;;;;;/q6*-1;;4*-1;;;;;;;.
What are the key properties of CID 158890264?
CID 158890264 has a molecular weight of 3840.44 g/mol, XLogP of 43.69, 5 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158890264 is sourced from PubChem (CID 158890264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).