CID 158316932

C99H83F5Ir4N7O8-5 — CID 158316932

IUPAC—
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2ccc[c-]c2-c2nccc3cc4c(c1c23)OCCO4.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1nc2ccccc2c2ccccc12
InChIInChI=1S/C20H16NO2.C19H12N.2C18H13FN.C9H5F3N3.3C5H8O2.4Ir/c1-20(2)14-6-4-3-5-13(14)18-16-12(7-8-21-18)11-15-19(17(16)20)23-10-9-22-15;1-2-8-14(9-3-1)19-17-12-5-4-10-15(17)16-11-6-7-13-18(16)20-19;2*1-18(2)13-7-3-5-11-9-10-20-17(15(11)13)12-6-4-8-14(19)16(12)18;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;3*1-4(6)3-5(2)7;;;;/h3-4,6-8,11H,9-10H2,1-2H3;1-8,10-13H;2*3-5,7-10H,1-2H3;1-5H;3*3,6H,1-2H3;;;;/q5*-1;;;;;;;
InChIKeyHVNDTSTZABPQCR-UHFFFAOYSA-N
MW2362.65 g/mol
LogP23.15
Rot. Bonds5

About CID 158316932

CID 158316932 (PubChem CID 158316932) has the molecular formula C99H83F5Ir4N7O8-5 and a molecular weight of 2362.65 g/mol.

Molecular Properties

Compound NameCID 158316932
PubChem CID158316932
Molecular FormulaC99H83F5Ir4N7O8-5
Molecular Weight2362.65 g/mol
Exact Mass2364.48
IUPAC Name—
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2ccc[c-]c2-c2nccc3cc4c(c1c23)OCCO4.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1nc2ccccc2c2ccccc12
InChIInChI=1S/C20H16NO2.C19H12N.2C18H13FN.C9H5F3N3.3C5H8O2.4Ir/c1-20(2)14-6-4-3-5-13(14)18-16-12(7-8-21-18)11-15-19(17(16)20)23-10-9-22-15;1-2-8-14(9-3-1)19-17-12-5-4-10-15(17)16-11-6-7-13-18(16)20-19;2*1-18(2)13-7-3-5-11-9-10-20-17(15(11)13)12-6-4-8-14(19)16(12)18;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;3*1-4(6)3-5(2)7;;;;/h3-4,6-8,11H,9-10H2,1-2H3;1-8,10-13H;2*3-5,7-10H,1-2H3;1-5H;3*3,6H,1-2H3;;;;/q5*-1;;;;;;;
InChIKeyHVNDTSTZABPQCR-UHFFFAOYSA-N
XLogP23.15
TPSA221.80 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds5
Heavy Atoms123
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002362.65
LogP ≤ 523.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

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'}

Analyze CID 158316932 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 158316932?
The IUPAC name of CID 158316932 (CID 158316932) is not available.
What is the SMILES notation for CID 158316932?
The canonical SMILES for CID 158316932 is CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2ccc[c-]c2-c2nccc3cc4c(c1c23)OCCO4.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1nc2ccccc2c2ccccc12.
What is the InChIKey of CID 158316932?
The InChIKey is HVNDTSTZABPQCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16NO2.C19H12N.2C18H13FN.C9H5F3N3.3C5H8O2.4Ir/c1-20(2)14-6-4-3-5-13(14)18-16-12(7-8-21-18)11-15-19(17(16)20)23-10-9-22-15;1-2-8-14(9-3-1)19-17-12-5-4-10-15(17)16-11-6-7-13-18(16)20-19;2*1-18(2)13-7-3-5-11-9-10-20-17(15(11)13)12-6-4-8-14(19)16(12)18;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;3*1-4(6)3-5(2)7;;;;/h3-4,6-8,11H,9-10H2,1-2H3;1-8,10-13H;2*3-5,7-10H,1-2H3;1-5H;3*3,6H,1-2H3;;;;/q5*-1;;;;;;;.
What are the key properties of CID 158316932?
CID 158316932 has a molecular weight of 2362.65 g/mol, XLogP of 23.15, 5 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158316932 is sourced from PubChem (CID 158316932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).