CID 158275356

C₁₂₀H₉₈Ir₃N₁₃ — CID 158275356

About CID 158275356

CID 158275356 (PubChem CID 158275356) has the molecular formula C₁₂₀H₉₈Ir₃N₁₃ and a molecular weight of 2298.85 g/mol.

Molecular Properties

• Compound Name: CID 158275356
• PubChem CID: 158275356
• Molecular Formula: C₁₂₀H₉₈Ir₃N₁₃
• Molecular Weight: 2298.85 g/mol
• Exact Mass: 2299.70
• IUPAC Name: —
• SMILES: CCc1cccc(CC)c1-c1cn2c(n1)c1[c-]ccc3ccc4cc5ccccc5c2c4c31.CCc1cccc(CC)c1-c1cn2c(n1)c1[c-]cccc1c1c3ccccc3c3ccccc3c12.CCc1cccc(CC)c1-c1cn2c3ccnc4ccc5cc[c-]c(c5c43)c2n1.CN1C=CN(c2[c-]cccc2)[CH-]1.CN1C=CN(c2[c-]cccc2)[CH-]1.CN1C=CN(c2[c-]cccc2)[CH-]1.[Ir+3].[Ir+3].[Ir+3]
• InChI: InChI=1S/C33H25N2.C31H23N2.C26H20N3.3C10H10N2.3Ir/c1-3-21-12-11-13-22(4-2)30(21)29-20-35-32-27-18-9-6-15-24(27)23-14-5-7-16-25(23)31(32)26-17-8-10-19-28(26)33(35)34-29;1-3-19-10-7-11-20(4-2)27(19)26-18-33-30-24-13-6-5-9-22(24)17-23-16-15-21-12-8-14-25(31(33)32-26)28(21)29(23)30;1-3-16-7-5-8-17(4-2)23(16)21-15-29-22-13-14-27-20-12-11-18-9-6-10-19(26(29)28-21)24(18)25(20)22;3*1-11-7-8-12(9-11)10-5-3-2-4-6-10;;;/h5-18,20H,3-4H2,1-2H3;5-13,15-18H,3-4H2,1-2H3;5-9,11-15H,3-4H2,1-2H3;3*2-5,7-9H,1H3;;;/q3*-1;3*-2;3*+3
• InChIKey: BIWLJQFJALUZGZ-UHFFFAOYSA-N
• XLogP: 28.21
• TPSA: 84.23 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2298.85
LogP ≤ 5	28.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

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 158275356?

The IUPAC name of CID 158275356 (CID 158275356) is not available.

What is the SMILES notation for CID 158275356?

The canonical SMILES for CID 158275356 is CCc1cccc(CC)c1-c1cn2c(n1)c1[c-]ccc3ccc4cc5ccccc5c2c4c31.CCc1cccc(CC)c1-c1cn2c(n1)c1[c-]cccc1c1c3ccccc3c3ccccc3c12.CCc1cccc(CC)c1-c1cn2c3ccnc4ccc5cc[c-]c(c5c43)c2n1.CN1C=CN(c2[c-]cccc2)[CH-]1.CN1C=CN(c2[c-]cccc2)[CH-]1.CN1C=CN(c2[c-]cccc2)[CH-]1.[Ir+3].[Ir+3].[Ir+3].

What is the InChIKey of CID 158275356?

The InChIKey is BIWLJQFJALUZGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25N2.C31H23N2.C26H20N3.3C10H10N2.3Ir/c1-3-21-12-11-13-22(4-2)30(21)29-20-35-32-27-18-9-6-15-24(27)23-14-5-7-16-25(23)31(32)26-17-8-10-19-28(26)33(35)34-29;1-3-19-10-7-11-20(4-2)27(19)26-18-33-30-24-13-6-5-9-22(24)17-23-16-15-21-12-8-14-25(31(33)32-26)28(21)29(23)30;1-3-16-7-5-8-17(4-2)23(16)21-15-29-22-13-14-27-20-12-11-18-9-6-10-19(26(29)28-21)24(18)25(20)22;3*1-11-7-8-12(9-11)10-5-3-2-4-6-10;;;/h5-18,20H,3-4H2,1-2H3;5-13,15-18H,3-4H2,1-2H3;5-9,11-15H,3-4H2,1-2H3;3*2-5,7-9H,1H3;;;/q3*-1;3*-2;3*+3.

What are the key properties of CID 158275356?

CID 158275356 has a molecular weight of 2298.85 g/mol, XLogP of 28.21, 12 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158275356 is sourced from PubChem (CID 158275356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158275356 — identifiers, structure, computed properties (public domain)

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