CID 158217790

C208H178Ir5N27 — CID 158217790

About CID 158217790

CID 158217790 (PubChem CID 158217790) has the molecular formula C208H178Ir5N27 and a molecular weight of 4016.99 g/mol.

Molecular Properties

• Compound Name: CID 158217790
• PubChem CID: 158217790
• Molecular Formula: C208H178Ir5N27
• Molecular Weight: 4016.99 g/mol
• Exact Mass: 4018.29
• IUPAC Name: —
• SMILES: CC(C)c1cccc(C(C)C)c1-c1cn2c(n1)c1[c-]cccc1c1cncnc12.CC(C)c1cccc(C(C)C)c1-c1cn2c(n1)c1[c-]cccc1c1nccnc12.CC(C)c1cccc(C(C)C)c1-c1cn2c3cccnc3c3ccc[c-]c3c2n1.CC(C)c1cccc(C(C)C)c1-c1cn2c3ccncc3c3ccc[c-]c3c2n1.CC(C)c1cccc(C(C)C)c1-c1cn2c3cnccc3c3ccc[c-]c3c2n1.CN1C=C2c3ccccc3-c3ccc[c-]c3N2[CH-]1.CN1C=C2c3ccccc3-c3ccc[c-]c3N2[CH-]1.CN1C=C2c3ccccc3-c3ccc[c-]c3N2[CH-]1.CN1C=C2c3ccccc3-c3ccc[c-]c3N2[CH-]1.CN1C=C2c3ccccc3-c3ccc[c-]c3N2[CH-]1.[Ir+3].[Ir+3].[Ir+3].[Ir+3].[Ir+3]
• InChI: InChI=1S/3C26H24N3.2C25H23N4.5C16H12N2.5Ir/c1-16(2)18-11-7-12-19(17(3)4)24(18)22-15-29-23-13-8-14-27-25(23)20-9-5-6-10-21(20)26(29)28-22;1-16(2)18-10-7-11-19(17(3)4)25(18)23-15-29-24-14-27-13-12-21(24)20-8-5-6-9-22(20)26(29)28-23;1-16(2)18-10-7-11-19(17(3)4)25(18)23-15-29-24-12-13-27-14-22(24)20-8-5-6-9-21(20)26(29)28-23;1-15(2)17-10-7-11-18(16(3)4)23(17)22-13-29-24-21(12-26-14-27-24)19-8-5-6-9-20(19)25(29)28-22;1-15(2)17-10-7-11-18(16(3)4)22(17)21-14-29-24(28-21)20-9-6-5-8-19(20)23-25(29)27-13-12-26-23;5*1-17-10-16-14-8-3-2-6-12(14)13-7-4-5-9-15(13)18(16)11-17;;;;;/h5-9,11-17H,1-4H3;2*5-8,10-17H,1-4H3;2*5-8,10-16H,1-4H3;5*2-8,10-11H,1H3;;;;;/q5*-1;5*-2;5*+3
• InChIKey: QNQDGKAXPPIHKB-UHFFFAOYSA-N
• XLogP: 49.21
• TPSA: 209.13 Ų
• H-Bond Acceptors: 27
• Rotatable Bonds: 15
• Heavy Atoms: 240
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	4016.99
LogP ≤ 5	49.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	27

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 158217790?

The IUPAC name of CID 158217790 (CID 158217790) is not available.

What is the SMILES notation for CID 158217790?

The canonical SMILES for CID 158217790 is CC(C)c1cccc(C(C)C)c1-c1cn2c(n1)c1[c-]cccc1c1cncnc12.CC(C)c1cccc(C(C)C)c1-c1cn2c(n1)c1[c-]cccc1c1nccnc12.CC(C)c1cccc(C(C)C)c1-c1cn2c3cccnc3c3ccc[c-]c3c2n1.CC(C)c1cccc(C(C)C)c1-c1cn2c3ccncc3c3ccc[c-]c3c2n1.CC(C)c1cccc(C(C)C)c1-c1cn2c3cnccc3c3ccc[c-]c3c2n1.CN1C=C2c3ccccc3-c3ccc[c-]c3N2[CH-]1.CN1C=C2c3ccccc3-c3ccc[c-]c3N2[CH-]1.CN1C=C2c3ccccc3-c3ccc[c-]c3N2[CH-]1.CN1C=C2c3ccccc3-c3ccc[c-]c3N2[CH-]1.CN1C=C2c3ccccc3-c3ccc[c-]c3N2[CH-]1.[Ir+3].[Ir+3].[Ir+3].[Ir+3].[Ir+3].

What is the InChIKey of CID 158217790?

The InChIKey is QNQDGKAXPPIHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/3C26H24N3.2C25H23N4.5C16H12N2.5Ir/c1-16(2)18-11-7-12-19(17(3)4)24(18)22-15-29-23-13-8-14-27-25(23)20-9-5-6-10-21(20)26(29)28-22;1-16(2)18-10-7-11-19(17(3)4)25(18)23-15-29-24-14-27-13-12-21(24)20-8-5-6-9-22(20)26(29)28-23;1-16(2)18-10-7-11-19(17(3)4)25(18)23-15-29-24-12-13-27-14-22(24)20-8-5-6-9-21(20)26(29)28-23;1-15(2)17-10-7-11-18(16(3)4)23(17)22-13-29-24-21(12-26-14-27-24)19-8-5-6-9-20(19)25(29)28-22;1-15(2)17-10-7-11-18(16(3)4)22(17)21-14-29-24(28-21)20-9-6-5-8-19(20)23-25(29)27-13-12-26-23;5*1-17-10-16-14-8-3-2-6-12(14)13-7-4-5-9-15(13)18(16)11-17;;;;;/h5-9,11-17H,1-4H3;2*5-8,10-17H,1-4H3;2*5-8,10-16H,1-4H3;5*2-8,10-11H,1H3;;;;;/q5*-1;5*-2;5*+3.

What are the key properties of CID 158217790?

CID 158217790 has a molecular weight of 4016.99 g/mol, XLogP of 49.21, 15 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158217790 is sourced from PubChem (CID 158217790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).