CID 159319574

C137H100Ir3N10-2 — CID 159319574

About CID 159319574

CID 159319574 (PubChem CID 159319574) has the molecular formula C137H100Ir3N10-2 and a molecular weight of 2463.03 g/mol.

Molecular Properties

• Compound Name: CID 159319574
• PubChem CID: 159319574
• Molecular Formula: C137H100Ir3N10-2
• Molecular Weight: 2463.03 g/mol
• Exact Mass: 2463.70
• IUPAC Name: —
• SMILES: CC1(C)c2cc(-c3nccc4ccccc34)[c-]cc2-c2c1ccc1c3ccccc3c3ccccc3c21.CC1(C)c2cc(-c3nccc4ccccc34)[c-]cc2-c2c1ccc1c3ccccc3c3ccccc3c21.CC1(C)c2cc(-c3nccc4ccccc34)[c-]cc2-c2ccc3c4ccccc4c4ccccc4c3c21.CN1C=CN(c2[c-]cccc2)[CH-]1.Cc1c[c-]c(N2C=CN(C)[CH-]2)cc1.[Ir+3].[Ir+3].[Ir].c1ccc(-c2ccn[n-]2)nc1
• InChI: InChI=1S/3C36H24N.C11H12N2.C10H10N2.C8H6N3.3Ir/c1-36(2)32-21-23(35-24-10-4-3-9-22(24)19-20-37-35)15-16-28(32)31-18-17-30-27-13-6-5-11-25(27)26-12-7-8-14-29(26)33(30)34(31)36;2*1-36(2)31-18-17-29-27-13-6-5-11-25(27)26-12-7-8-14-28(26)33(29)34(31)30-16-15-23(21-32(30)36)35-24-10-4-3-9-22(24)19-20-37-35;1-10-3-5-11(6-4-10)13-8-7-12(2)9-13;1-11-7-8-12(9-11)10-5-3-2-4-6-10;1-2-5-9-7(3-1)8-4-6-10-11-8;;;/h3*3-14,16-21H,1-2H3;3-5,7-9H,1-2H3;2-5,7-9H,1H3;1-6H;;;/q3*-1;2*-2;-1;;2*+3
• InChIKey: PCUWJDYEEBQJBC-UHFFFAOYSA-N
• XLogP: 33.46
• TPSA: 91.51 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2463.03
LogP ≤ 5	33.46
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 159319574?

The IUPAC name of CID 159319574 (CID 159319574) is not available.

What is the SMILES notation for CID 159319574?

The canonical SMILES for CID 159319574 is CC1(C)c2cc(-c3nccc4ccccc34)[c-]cc2-c2c1ccc1c3ccccc3c3ccccc3c21.CC1(C)c2cc(-c3nccc4ccccc34)[c-]cc2-c2c1ccc1c3ccccc3c3ccccc3c21.CC1(C)c2cc(-c3nccc4ccccc34)[c-]cc2-c2ccc3c4ccccc4c4ccccc4c3c21.CN1C=CN(c2[c-]cccc2)[CH-]1.Cc1c[c-]c(N2C=CN(C)[CH-]2)cc1.[Ir+3].[Ir+3].[Ir].c1ccc(-c2ccn[n-]2)nc1.

What is the InChIKey of CID 159319574?

The InChIKey is PCUWJDYEEBQJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/3C36H24N.C11H12N2.C10H10N2.C8H6N3.3Ir/c1-36(2)32-21-23(35-24-10-4-3-9-22(24)19-20-37-35)15-16-28(32)31-18-17-30-27-13-6-5-11-25(27)26-12-7-8-14-29(26)33(30)34(31)36;2*1-36(2)31-18-17-29-27-13-6-5-11-25(27)26-12-7-8-14-28(26)33(29)34(31)30-16-15-23(21-32(30)36)35-24-10-4-3-9-22(24)19-20-37-35;1-10-3-5-11(6-4-10)13-8-7-12(2)9-13;1-11-7-8-12(9-11)10-5-3-2-4-6-10;1-2-5-9-7(3-1)8-4-6-10-11-8;;;/h3*3-14,16-21H,1-2H3;3-5,7-9H,1-2H3;2-5,7-9H,1H3;1-6H;;;/q3*-1;2*-2;-1;;2*+3.

What are the key properties of CID 159319574?

CID 159319574 has a molecular weight of 2463.03 g/mol, XLogP of 33.46, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159319574 is sourced from PubChem (CID 159319574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).