CID 161076700

C159H117Ir3N7O2-6 — CID 161076700

About CID 161076700

CID 161076700 (PubChem CID 161076700) has the molecular formula C159H117Ir3N7O2-6 and a molecular weight of 2734.38 g/mol.

Molecular Properties

• Compound Name: CID 161076700
• PubChem CID: 161076700
• Molecular Formula: C159H117Ir3N7O2-6
• Molecular Weight: 2734.38 g/mol
• Exact Mass: 2734.82
• IUPAC Name: —
• SMILES: CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.CC1(C)c2cc(-c3ccccn3)[c-]cc2-c2cc3c4ccccc4c4ccccc4c3cc21.Cc1ccnc(-c2[c-]cc3c(c2)C(C)(C)c2cc4c5ccccc5c5ccccc5c4cc2-3)c1.Cc1ccnc(-c2[c-]cc3c(c2)C(C)(C)c2cc4c5ccccc5c5ccccc5c4cc2-3)c1.[Ir].[Ir].[Ir].[c-]1ccc2c(oc3ccccc32)c1-c1ccccn1.[c-]1ccc2c(oc3ccccc32)c1-c1ccccn1
• InChI: InChI=1S/2C33H24N.C32H22N.C27H27N2.2C17H10NO.3Ir/c2*1-20-14-15-34-32(16-20)21-12-13-26-29-18-27-24-10-6-4-8-22(24)23-9-5-7-11-25(23)28(27)19-31(29)33(2,3)30(26)17-21;1-32(2)29-17-20(31-13-7-8-16-33-31)14-15-25(29)28-18-26-23-11-5-3-9-21(23)22-10-4-6-12-24(22)27(26)19-30(28)32;1-19(2)24-17-23(21-11-7-5-8-12-21)18-25(20(3)4)26(24)29-16-15-28-27(29)22-13-9-6-10-14-22;2*1-2-10-16-12(6-1)13-7-5-8-14(17(13)19-16)15-9-3-4-11-18-15;;;/h2*4-11,13-19H,1-3H3;3-13,15-19H,1-2H3;5-13,15-20H,1-4H3;2*1-7,9-11H;;;/q6*-1
• InChIKey: SSRDZVDMUWLCMA-UHFFFAOYSA-N
• XLogP: 41.70
• TPSA: 108.55 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 171
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2734.38
LogP ≤ 5	41.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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 161076700?

The IUPAC name of CID 161076700 (CID 161076700) is not available.

What is the SMILES notation for CID 161076700?

The canonical SMILES for CID 161076700 is CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.CC1(C)c2cc(-c3ccccn3)[c-]cc2-c2cc3c4ccccc4c4ccccc4c3cc21.Cc1ccnc(-c2[c-]cc3c(c2)C(C)(C)c2cc4c5ccccc5c5ccccc5c4cc2-3)c1.Cc1ccnc(-c2[c-]cc3c(c2)C(C)(C)c2cc4c5ccccc5c5ccccc5c4cc2-3)c1.[Ir].[Ir].[Ir].[c-]1ccc2c(oc3ccccc32)c1-c1ccccn1.[c-]1ccc2c(oc3ccccc32)c1-c1ccccn1.

What is the InChIKey of CID 161076700?

The InChIKey is SSRDZVDMUWLCMA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C33H24N.C32H22N.C27H27N2.2C17H10NO.3Ir/c2*1-20-14-15-34-32(16-20)21-12-13-26-29-18-27-24-10-6-4-8-22(24)23-9-5-7-11-25(23)28(27)19-31(29)33(2,3)30(26)17-21;1-32(2)29-17-20(31-13-7-8-16-33-31)14-15-25(29)28-18-26-23-11-5-3-9-21(23)22-10-4-6-12-24(22)27(26)19-30(28)32;1-19(2)24-17-23(21-11-7-5-8-12-21)18-25(20(3)4)26(24)29-16-15-28-27(29)22-13-9-6-10-14-22;2*1-2-10-16-12(6-1)13-7-5-8-14(17(13)19-16)15-9-3-4-11-18-15;;;/h2*4-11,13-19H,1-3H3;3-13,15-19H,1-2H3;5-13,15-20H,1-4H3;2*1-7,9-11H;;;/q6*-1;;;.

What are the key properties of CID 161076700?

CID 161076700 has a molecular weight of 2734.38 g/mol, XLogP of 41.70, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for CID 161076700 is sourced from PubChem (CID 161076700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).