CID 162129884

C201H145Ir6N29 — CID 162129884

About CID 162129884

CID 162129884 (PubChem CID 162129884) has the molecular formula C201H145Ir6N29 and a molecular weight of 4119.88 g/mol.

Molecular Properties

• Compound Name: CID 162129884
• PubChem CID: 162129884
• Molecular Formula: C201H145Ir6N29
• Molecular Weight: 4119.88 g/mol
• Exact Mass: 4122.00
• IUPAC Name: —
• SMILES: CN1[CH-]N(c2[c-]cccc2)c2ccccc21.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.Cn1cc2cc3c(cc2c1)c1cc[c-]n1c1ncccc31.Cn1ccc2cc3c(cc21)c1cc[c-]n1c1ncccc31.Cn1ccc2cc3c(cc21)c1cccnc1n1[c-]ccc31.Cn1cnc2cc3c(cc21)c1cccnc1n1[c-]ccc31.[Ir+3].[Ir+3].[Ir+3].[Ir+3].[Ir+3].[Ir+3].[c-]1ccc2c3c(ccc4ccc5ccccc5c43)c3cccnc3n12.[c-]1ccc2c3c4cc5ccccc5cc4ccc3c3cccnc3n12
• InChI: InChI=1S/2C23H13N2.3C18H12N3.C17H11N4.6C14H12N2.6Ir/c1-2-6-17-15(5-1)9-10-16-11-12-18-19-7-3-13-24-23(19)25-14-4-8-20(25)22(18)21(16)17;1-2-6-16-14-20-17(13-15(16)5-1)9-10-18-19-7-3-11-24-23(19)25-12-4-8-21(25)22(18)20;1-20-9-6-12-10-15-14(11-17(12)20)13-4-2-7-19-18(13)21-8-3-5-16(15)21;1-20-9-6-12-10-14-13-4-2-7-19-18(13)21-8-3-5-16(21)15(14)11-17(12)20;1-20-10-12-8-15-14-4-2-6-19-18(14)21-7-3-5-17(21)16(15)9-13(12)11-20;1-20-10-19-14-8-13-12(9-16(14)20)11-4-2-6-18-17(11)21-7-3-5-15(13)21;6*1-15-11-16(12-7-3-2-4-8-12)14-10-6-5-9-13(14)15;;;;;;/h1-13H;1-11,13-14H;2*2-7,9-11H,1H3;2-6,8-11H,1H3;2-6,8-10H,1H3;6*2-7,9-11H,1H3;;;;;;/q6*-1;6*-2;6*+3
• InChIKey: UISXAEFOJFLUDR-UHFFFAOYSA-N
• XLogP: 45.77
• TPSA: 175.29 Ų
• H-Bond Acceptors: 29
• Rotatable Bonds: 6
• Heavy Atoms: 236
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	4119.88
LogP ≤ 5	45.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 162129884?

The IUPAC name of CID 162129884 (CID 162129884) is not available.

What is the SMILES notation for CID 162129884?

The canonical SMILES for CID 162129884 is CN1[CH-]N(c2[c-]cccc2)c2ccccc21.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.CN1[CH-]N(c2[c-]cccc2)c2ccccc21.Cn1cc2cc3c(cc2c1)c1cc[c-]n1c1ncccc31.Cn1ccc2cc3c(cc21)c1cc[c-]n1c1ncccc31.Cn1ccc2cc3c(cc21)c1cccnc1n1[c-]ccc31.Cn1cnc2cc3c(cc21)c1cccnc1n1[c-]ccc31.[Ir+3].[Ir+3].[Ir+3].[Ir+3].[Ir+3].[Ir+3].[c-]1ccc2c3c(ccc4ccc5ccccc5c43)c3cccnc3n12.[c-]1ccc2c3c4cc5ccccc5cc4ccc3c3cccnc3n12.

What is the InChIKey of CID 162129884?

The InChIKey is UISXAEFOJFLUDR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H13N2.3C18H12N3.C17H11N4.6C14H12N2.6Ir/c1-2-6-17-15(5-1)9-10-16-11-12-18-19-7-3-13-24-23(19)25-14-4-8-20(25)22(18)21(16)17;1-2-6-16-14-20-17(13-15(16)5-1)9-10-18-19-7-3-11-24-23(19)25-12-4-8-21(25)22(18)20;1-20-9-6-12-10-15-14(11-17(12)20)13-4-2-7-19-18(13)21-8-3-5-16(15)21;1-20-9-6-12-10-14-13-4-2-7-19-18(13)21-8-3-5-16(21)15(14)11-17(12)20;1-20-10-12-8-15-14-4-2-6-19-18(14)21-7-3-5-17(21)16(15)9-13(12)11-20;1-20-10-19-14-8-13-12(9-16(14)20)11-4-2-6-18-17(11)21-7-3-5-15(13)21;6*1-15-11-16(12-7-3-2-4-8-12)14-10-6-5-9-13(14)15;;;;;;/h1-13H;1-11,13-14H;2*2-7,9-11H,1H3;2-6,8-11H,1H3;2-6,8-10H,1H3;6*2-7,9-11H,1H3;;;;;;/q6*-1;6*-2;6*+3.

What are the key properties of CID 162129884?

CID 162129884 has a molecular weight of 4119.88 g/mol, XLogP of 45.77, 6 rotatable bonds, 0 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for CID 162129884 is sourced from PubChem (CID 162129884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).