CID 162009296

C109H69F2Ir5N12O2S-5 — CID 162009296

About CID 162009296

CID 162009296 (PubChem CID 162009296) has the molecular formula C109H69F2Ir5N12O2S-5 and a molecular weight of 2609.98 g/mol.

Molecular Properties

• Compound Name: CID 162009296
• PubChem CID: 162009296
• Molecular Formula: C109H69F2Ir5N12O2S-5
• Molecular Weight: 2609.98 g/mol
• Exact Mass: 2612.35
• IUPAC Name: —
• SMILES: CCCOc1cn2c3ccccc3c3cc(F)c[c-]c3c2n1.CN(C)c1ccc2c(c1)c1ccc[c-]c1c1nccn21.Fc1c[c-]c2c(c1)c1ccccc1n1c2nc2c3ccccc3oc21.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cccc2c1c1nc3c4ncccc4sc3n1c1ccccc21.[c-]1cccc2c1c1nccn1c1ccc(-c3c(-c4ccccc4)cccc3-c3ccccc3)cc21
• InChI: InChI=1S/C33H21N2.C21H10FN2O.C20H10N3S.C18H14FN2O.C17H14N3.5Ir/c1-3-10-23(11-4-1)26-16-9-17-27(24-12-5-2-6-13-24)32(26)25-18-19-31-30(22-25)28-14-7-8-15-29(28)33-34-20-21-35(31)33;22-12-9-10-14-16(11-12)13-5-1-3-7-17(13)24-20(14)23-19-15-6-2-4-8-18(15)25-21(19)24;1-2-8-14-12(6-1)13-7-3-4-9-15(13)23-19(14)22-18-17-16(24-20(18)23)10-5-11-21-17;1-2-9-22-17-11-21-16-6-4-3-5-13(16)15-10-12(19)7-8-14(15)18(21)20-17;1-19(2)12-7-8-16-15(11-12)13-5-3-4-6-14(13)17-18-9-10-20(16)17;;;;;/h1-14,16-22H;1-9,11H;1-7,9-11H;3-7,10-11H,2,9H2,1H3;3-5,7-11H,1-2H3;;;;;/q5*-1
• InChIKey: JVVWZQZFMPIJLQ-UHFFFAOYSA-N
• XLogP: 26.99
• TPSA: 125.00 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2609.98
LogP ≤ 5	26.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 162009296?

The IUPAC name of CID 162009296 (CID 162009296) is not available.

What is the SMILES notation for CID 162009296?

The canonical SMILES for CID 162009296 is CCCOc1cn2c3ccccc3c3cc(F)c[c-]c3c2n1.CN(C)c1ccc2c(c1)c1ccc[c-]c1c1nccn21.Fc1c[c-]c2c(c1)c1ccccc1n1c2nc2c3ccccc3oc21.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cccc2c1c1nc3c4ncccc4sc3n1c1ccccc21.[c-]1cccc2c1c1nccn1c1ccc(-c3c(-c4ccccc4)cccc3-c3ccccc3)cc21.

What is the InChIKey of CID 162009296?

The InChIKey is JVVWZQZFMPIJLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H21N2.C21H10FN2O.C20H10N3S.C18H14FN2O.C17H14N3.5Ir/c1-3-10-23(11-4-1)26-16-9-17-27(24-12-5-2-6-13-24)32(26)25-18-19-31-30(22-25)28-14-7-8-15-29(28)33-34-20-21-35(31)33;22-12-9-10-14-16(11-12)13-5-1-3-7-17(13)24-20(14)23-19-15-6-2-4-8-18(15)25-21(19)24;1-2-8-14-12(6-1)13-7-3-4-9-15(13)23-19(14)22-18-17-16(24-20(18)23)10-5-11-21-17;1-2-9-22-17-11-21-16-6-4-3-5-13(16)15-10-12(19)7-8-14(15)18(21)20-17;1-19(2)12-7-8-16-15(11-12)13-5-3-4-6-14(13)17-18-9-10-20(16)17;;;;;/h1-14,16-22H;1-9,11H;1-7,9-11H;3-7,10-11H,2,9H2,1H3;3-5,7-11H,1-2H3;;;;;/q5*-1;;;;;.

What are the key properties of CID 162009296?

CID 162009296 has a molecular weight of 2609.98 g/mol, XLogP of 26.99, 7 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for CID 162009296 is sourced from PubChem (CID 162009296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).