CID 159328419

C171H140F8Ir6N12O4-10 — CID 159328419

IUPAC—
SMILESC.C.C.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)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2ccc[c-]c2-c2nccc3cccc1c23.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccc2ccccc2c1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/5C18H13FN.C18H14N.2C15H10N.C11H8N.C9H5F3N3.2C5H8O2.3CH4.6Ir/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;1-2-8-13-12(6-1)7-5-9-14(13)15-10-3-4-11-16-15;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;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;2*1-4(6)3-5(2)7;;;;;;;;;/h5*3-5,7-10H,1-2H3;3-6,8-11H,1-2H3;1-8,10-11H;1-7,9-11H;1-6,8-9H;1-5H;2*3,6H,1-2H3;3*1H4;;;;;;/q10*-1;;;;;;;;;;;
InChIKeyNJCSMNZBRDPNAT-UHFFFAOYSA-N
MW3732.37 g/mol
LogP42.78
Rot. Bonds6

About CID 159328419

CID 159328419 (PubChem CID 159328419) has the molecular formula C171H140F8Ir6N12O4-10 and a molecular weight of 3732.37 g/mol.

Molecular Properties

Compound NameCID 159328419
PubChem CID159328419
Molecular FormulaC171H140F8Ir6N12O4-10
Molecular Weight3732.37 g/mol
Exact Mass3734.88
IUPAC Name—
SMILESC.C.C.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)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2ccc[c-]c2-c2nccc3cccc1c23.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccc2ccccc2c1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/5C18H13FN.C18H14N.2C15H10N.C11H8N.C9H5F3N3.2C5H8O2.3CH4.6Ir/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;1-2-8-13-12(6-1)7-5-9-14(13)15-10-3-4-11-16-15;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;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;2*1-4(6)3-5(2)7;;;;;;;;;/h5*3-5,7-10H,1-2H3;3-6,8-11H,1-2H3;1-8,10-11H;1-7,9-11H;1-6,8-9H;1-5H;2*3,6H,1-2H3;3*1H4;;;;;;/q10*-1;;;;;;;;;;;
InChIKeyNJCSMNZBRDPNAT-UHFFFAOYSA-N
XLogP42.78
TPSA230.49 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms201
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003732.37
LogP ≤ 542.78
H-Bond Donors ≤ 52
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'}

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Frequently Asked Questions

What is the IUPAC name of CID 159328419?
The IUPAC name of CID 159328419 (CID 159328419) is not available.
What is the SMILES notation for CID 159328419?
The canonical SMILES for CID 159328419 is C.C.C.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)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2ccc[c-]c2-c2nccc3cccc1c23.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccc2ccccc2c1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nccc2ccccc12.
What is the InChIKey of CID 159328419?
The InChIKey is NJCSMNZBRDPNAT-UHFFFAOYSA-N. The full InChI is InChI=1S/5C18H13FN.C18H14N.2C15H10N.C11H8N.C9H5F3N3.2C5H8O2.3CH4.6Ir/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;1-2-8-13-12(6-1)7-5-9-14(13)15-10-3-4-11-16-15;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;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;2*1-4(6)3-5(2)7;;;;;;;;;/h5*3-5,7-10H,1-2H3;3-6,8-11H,1-2H3;1-8,10-11H;1-7,9-11H;1-6,8-9H;1-5H;2*3,6H,1-2H3;3*1H4;;;;;;/q10*-1;;;;;;;;;;;.
What are the key properties of CID 159328419?
CID 159328419 has a molecular weight of 3732.37 g/mol, XLogP of 42.78, 6 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159328419 is sourced from PubChem (CID 159328419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).