CID 162004097

C143H117F6Ir6N10O8-7 — CID 162004097

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)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2ccc[c-]c2-c2nccc3cc4c(c1c23)OCCO4.FC(F)(F)c1cc(-c2ccccn2)n[nH]1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nc2ccccc2c2ccccc12.[c-]1ccccc1C1=NCCc2ccccc21
InChIInChI=1S/C20H16NO2.C19H12N.3C18H13FN.C15H12N.C11H8N.C9H6F3N3.3C5H8O2.6Ir/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;3*1-18(2)13-7-3-5-11-9-10-20-17(15(11)13)12-6-4-8-14(19)16(12)18;1-2-7-13(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;3*1-4(6)3-5(2)7;;;;;;/h3-4,6-8,11H,9-10H2,1-2H3;1-8,10-13H;3*3-5,7-10H,1-2H3;1-7,9H,10-11H2;1-6,8-9H;1-5H,(H,14,15);3*3,6H,1-2H3;;;;;;/q7*-1;;;;;;;;;;
InChIKeyPSICZGWSQTZSQP-UHFFFAOYSA-N
MW3370.86 g/mol
LogP33.43
Rot. Bonds7

About CID 162004097

CID 162004097 (PubChem CID 162004097) has the molecular formula C143H117F6Ir6N10O8-7 and a molecular weight of 3370.86 g/mol.

Molecular Properties

Compound NameCID 162004097
PubChem CID162004097
Molecular FormulaC143H117F6Ir6N10O8-7
Molecular Weight3370.86 g/mol
Exact Mass3373.68
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)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2ccc[c-]c2-c2nccc3cc4c(c1c23)OCCO4.FC(F)(F)c1cc(-c2ccccn2)n[nH]1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nc2ccccc2c2ccccc12.[c-]1ccccc1C1=NCCc2ccccc21
InChIInChI=1S/C20H16NO2.C19H12N.3C18H13FN.C15H12N.C11H8N.C9H6F3N3.3C5H8O2.6Ir/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;3*1-18(2)13-7-3-5-11-9-10-20-17(15(11)13)12-6-4-8-14(19)16(12)18;1-2-7-13(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;3*1-4(6)3-5(2)7;;;;;;/h3-4,6-8,11H,9-10H2,1-2H3;1-8,10-13H;3*3-5,7-10H,1-2H3;1-7,9H,10-11H2;1-6,8-9H;1-5H,(H,14,15);3*3,6H,1-2H3;;;;;;/q7*-1;;;;;;;;;;
InChIKeyPSICZGWSQTZSQP-UHFFFAOYSA-N
XLogP33.43
TPSA261.63 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds7
Heavy Atoms173
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003370.86
LogP ≤ 533.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

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'}

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Frequently Asked Questions

What is the IUPAC name of CID 162004097?
The IUPAC name of CID 162004097 (CID 162004097) is not available.
What is the SMILES notation for CID 162004097?
The canonical SMILES for CID 162004097 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)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2ccc[c-]c2-c2nccc3cc4c(c1c23)OCCO4.FC(F)(F)c1cc(-c2ccccn2)n[nH]1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nc2ccccc2c2ccccc12.[c-]1ccccc1C1=NCCc2ccccc21.
What is the InChIKey of CID 162004097?
The InChIKey is PSICZGWSQTZSQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16NO2.C19H12N.3C18H13FN.C15H12N.C11H8N.C9H6F3N3.3C5H8O2.6Ir/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;3*1-18(2)13-7-3-5-11-9-10-20-17(15(11)13)12-6-4-8-14(19)16(12)18;1-2-7-13(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;3*1-4(6)3-5(2)7;;;;;;/h3-4,6-8,11H,9-10H2,1-2H3;1-8,10-13H;3*3-5,7-10H,1-2H3;1-7,9H,10-11H2;1-6,8-9H;1-5H,(H,14,15);3*3,6H,1-2H3;;;;;;/q7*-1;;;;;;;;;;.
What are the key properties of CID 162004097?
CID 162004097 has a molecular weight of 3370.86 g/mol, XLogP of 33.43, 7 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162004097 is sourced from PubChem (CID 162004097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).