CID 158756446

C175H129F12Ir6N16-11 — CID 158756446

About CID 158756446

CID 158756446 (PubChem CID 158756446) has the molecular formula C175H129F12Ir6N16-11 and a molecular weight of 3837.35 g/mol.

Molecular Properties

• Compound Name: CID 158756446
• PubChem CID: 158756446
• Molecular Formula: C175H129F12Ir6N16-11
• Molecular Weight: 3837.35 g/mol
• Exact Mass: 3839.82
• IUPAC Name: —
• SMILES: 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(c2cc[c-]c(-c3ccccn3)c2)c2cccc(C)c2)cc1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/C25H21N2.6C18H13FN.C13H12N.C11H8N.2C9H5F3N3.6Ir/c1-19-12-14-22(15-13-19)27(23-9-5-7-20(2)17-23)24-10-6-8-21(18-24)25-11-3-4-16-26-25;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;1-2-6-10(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;;;;;;/h3-7,9-18H,1-2H3;6*3-5,7-10H,1-2H3;3-4,6-9H,1-2H3;1-6,8-9H;2*1-5H;;;;;;/q11*-1
• InChIKey: WVSGXFVSUKECRC-UHFFFAOYSA-N
• XLogP: 43.46
• TPSA: 199.01 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 209
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3837.35
LogP ≤ 5	43.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 158756446?

The IUPAC name of CID 158756446 (CID 158756446) is not available.

What is the SMILES notation for CID 158756446?

The canonical SMILES for CID 158756446 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(c2cc[c-]c(-c3ccccn3)c2)c2cccc(C)c2)cc1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.

What is the InChIKey of CID 158756446?

The InChIKey is WVSGXFVSUKECRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N2.6C18H13FN.C13H12N.C11H8N.2C9H5F3N3.6Ir/c1-19-12-14-22(15-13-19)27(23-9-5-7-20(2)17-23)24-10-6-8-21(18-24)25-11-3-4-16-26-25;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;1-2-6-10(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;;;;;;/h3-7,9-18H,1-2H3;6*3-5,7-10H,1-2H3;3-4,6-9H,1-2H3;1-6,8-9H;2*1-5H;;;;;;/q11*-1;;;;;;.

What are the key properties of CID 158756446?

CID 158756446 has a molecular weight of 3837.35 g/mol, XLogP of 43.46, 8 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158756446 is sourced from PubChem (CID 158756446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).