CID 158816277

C187H139F12Ir7N17-12 — CID 158816277

IUPAC—
SMILESCC1(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)c2c([c-]ccc2F)-c2nccc3cccc1c23.Cc1cc[c-]c(-c2cc(C)ccn2)c1.Cc1ccc(N(c2ccc(C)cc2)c2cc[c-]c(-c3ccccn3)c2)cc1.Cc1cccc(-c2[c-]cccc2)n1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C25H21N2.6C18H13FN.C13H12N.C12H10N.C11H8N.2C9H5F3N3.7Ir/c1-19-9-13-22(14-10-19)27(23-15-11-20(2)12-16-23)24-7-5-6-21(18-24)25-8-3-4-17-26-25;6*1-18(2)13-7-3-5-11-9-10-20-17(15(11)13)12-6-4-8-14(19)16(12)18;1-10-4-3-5-12(8-10)13-9-11(2)6-7-14-13;1-10-6-5-9-12(13-10)11-7-3-2-4-8-11;1-2-6-10(7-3-1)11-8-4-5-9-12-11;2*10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;;;;;;;/h3-5,7-18H,1-2H3;6*3-5,7-10H,1-2H3;3-4,6-9H,1-2H3;2-7,9H,1H3;1-6,8-9H;2*1-5H;;;;;;;/q12*-1;;;;;;;
InChIKeyVKMAXYVNEXAVFU-UHFFFAOYSA-N
MW4197.78 g/mol
LogP46.31
Rot. Bonds9

About CID 158816277

CID 158816277 (PubChem CID 158816277) has the molecular formula C187H139F12Ir7N17-12 and a molecular weight of 4197.78 g/mol.

Molecular Properties

Compound NameCID 158816277
PubChem CID158816277
Molecular FormulaC187H139F12Ir7N17-12
Molecular Weight4197.78 g/mol
Exact Mass4200.87
IUPAC Name—
SMILESCC1(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)c2c([c-]ccc2F)-c2nccc3cccc1c23.Cc1cc[c-]c(-c2cc(C)ccn2)c1.Cc1ccc(N(c2ccc(C)cc2)c2cc[c-]c(-c3ccccn3)c2)cc1.Cc1cccc(-c2[c-]cccc2)n1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C25H21N2.6C18H13FN.C13H12N.C12H10N.C11H8N.2C9H5F3N3.7Ir/c1-19-9-13-22(14-10-19)27(23-15-11-20(2)12-16-23)24-7-5-6-21(18-24)25-8-3-4-17-26-25;6*1-18(2)13-7-3-5-11-9-10-20-17(15(11)13)12-6-4-8-14(19)16(12)18;1-10-4-3-5-12(8-10)13-9-11(2)6-7-14-13;1-10-6-5-9-12(13-10)11-7-3-2-4-8-11;1-2-6-10(7-3-1)11-8-4-5-9-12-11;2*10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;;;;;;;/h3-5,7-18H,1-2H3;6*3-5,7-10H,1-2H3;3-4,6-9H,1-2H3;2-7,9H,1H3;1-6,8-9H;2*1-5H;;;;;;;/q12*-1;;;;;;;
InChIKeyVKMAXYVNEXAVFU-UHFFFAOYSA-N
XLogP46.31
TPSA211.90 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms223
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004197.78
LogP ≤ 546.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158816277?
The IUPAC name of CID 158816277 (CID 158816277) is not available.
What is the SMILES notation for CID 158816277?
The canonical SMILES for CID 158816277 is 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)c2c([c-]ccc2F)-c2nccc3cccc1c23.Cc1cc[c-]c(-c2cc(C)ccn2)c1.Cc1ccc(N(c2ccc(C)cc2)c2cc[c-]c(-c3ccccn3)c2)cc1.Cc1cccc(-c2[c-]cccc2)n1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of CID 158816277?
The InChIKey is VKMAXYVNEXAVFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N2.6C18H13FN.C13H12N.C12H10N.C11H8N.2C9H5F3N3.7Ir/c1-19-9-13-22(14-10-19)27(23-15-11-20(2)12-16-23)24-7-5-6-21(18-24)25-8-3-4-17-26-25;6*1-18(2)13-7-3-5-11-9-10-20-17(15(11)13)12-6-4-8-14(19)16(12)18;1-10-4-3-5-12(8-10)13-9-11(2)6-7-14-13;1-10-6-5-9-12(13-10)11-7-3-2-4-8-11;1-2-6-10(7-3-1)11-8-4-5-9-12-11;2*10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;;;;;;;/h3-5,7-18H,1-2H3;6*3-5,7-10H,1-2H3;3-4,6-9H,1-2H3;2-7,9H,1H3;1-6,8-9H;2*1-5H;;;;;;;/q12*-1;;;;;;;.
What are the key properties of CID 158816277?
CID 158816277 has a molecular weight of 4197.78 g/mol, XLogP of 46.31, 9 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158816277 is sourced from PubChem (CID 158816277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).