CID 163982787

C170H180Ir4N4O12-4 — CID 163982787

About CID 163982787

CID 163982787 (PubChem CID 163982787) has the molecular formula C170H180Ir4N4O12-4 and a molecular weight of 3240.19 g/mol.

Molecular Properties

• Compound Name: CID 163982787
• PubChem CID: 163982787
• Molecular Formula: C170H180Ir4N4O12-4
• Molecular Weight: 3240.19 g/mol
• Exact Mass: 3241.21
• IUPAC Name: —
• SMILES: CC(C)(C)Cc1ccc2c(-c3[c-]cc4c(c3)Oc3ccccc3-c3ccccc3-4)nccc2c1.CC(C)CC(=O)C=C(O)CC(C)C.CC(C)CC(=O)C=C(O)CC(C)C.CC(C)CC(=O)C=C(O)CC(C)C.CC(C)Cc1cc(-c2[c-]ccc3c2Oc2ccccc2-c2ccccc2-3)nc2ccccc12.CC(C)Cc1ccc2c(-c3[c-]cc4c(c3)Oc3ccccc3-c3ccccc3-4)nccc2c1.CC(C)c1ccc2ccnc(-c3[c-]cc4c(c3)Oc3ccccc3-c3ccccc3-4)c2c1.CCC(CC)C(=O)C=C(O)C(CC)CC.[Ir].[Ir].[Ir].[Ir]
• InChI: InChI=1S/C32H26NO.2C31H24NO.C30H22NO.C13H24O2.3C11H20O2.4Ir/c1-32(2,3)20-21-12-14-24-22(18-21)16-17-33-31(24)23-13-15-28-26-9-5-4-8-25(26)27-10-6-7-11-29(27)34-30(28)19-23;1-20(2)18-21-19-29(32-28-16-7-5-10-22(21)28)27-15-9-14-26-24-12-4-3-11-23(24)25-13-6-8-17-30(25)33-31(26)27;1-20(2)17-21-11-13-24-22(18-21)15-16-32-31(24)23-12-14-28-26-8-4-3-7-25(26)27-9-5-6-10-29(27)33-30(28)19-23;1-19(2)21-12-11-20-15-16-31-30(27(20)17-21)22-13-14-26-24-8-4-3-7-23(24)25-9-5-6-10-28(25)32-29(26)18-22;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;3*1-8(2)5-10(12)7-11(13)6-9(3)4;;;;/h4-12,14-19H,20H2,1-3H3;3-14,16-17,19-20H,18H2,1-2H3;3-11,13-16,18-20H,17H2,1-2H3;3-12,14-19H,1-2H3;9-11,14H,5-8H2,1-4H3;3*7-9,12H,5-6H2,1-4H3;;;;/q4*-1
• InChIKey: ODRWSPJYDRCSRB-UHFFFAOYSA-N
• XLogP: 46.80
• TPSA: 237.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 32
• Heavy Atoms: 190
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3240.19
LogP ≤ 5	46.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 163982787?

The IUPAC name of CID 163982787 (CID 163982787) is not available.

What is the SMILES notation for CID 163982787?

The canonical SMILES for CID 163982787 is CC(C)(C)Cc1ccc2c(-c3[c-]cc4c(c3)Oc3ccccc3-c3ccccc3-4)nccc2c1.CC(C)CC(=O)C=C(O)CC(C)C.CC(C)CC(=O)C=C(O)CC(C)C.CC(C)CC(=O)C=C(O)CC(C)C.CC(C)Cc1cc(-c2[c-]ccc3c2Oc2ccccc2-c2ccccc2-3)nc2ccccc12.CC(C)Cc1ccc2c(-c3[c-]cc4c(c3)Oc3ccccc3-c3ccccc3-4)nccc2c1.CC(C)c1ccc2ccnc(-c3[c-]cc4c(c3)Oc3ccccc3-c3ccccc3-4)c2c1.CCC(CC)C(=O)C=C(O)C(CC)CC.[Ir].[Ir].[Ir].[Ir].

What is the InChIKey of CID 163982787?

The InChIKey is ODRWSPJYDRCSRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26NO.2C31H24NO.C30H22NO.C13H24O2.3C11H20O2.4Ir/c1-32(2,3)20-21-12-14-24-22(18-21)16-17-33-31(24)23-13-15-28-26-9-5-4-8-25(26)27-10-6-7-11-29(27)34-30(28)19-23;1-20(2)18-21-19-29(32-28-16-7-5-10-22(21)28)27-15-9-14-26-24-12-4-3-11-23(24)25-13-6-8-17-30(25)33-31(26)27;1-20(2)17-21-11-13-24-22(18-21)15-16-32-31(24)23-12-14-28-26-8-4-3-7-25(26)27-9-5-6-10-29(27)33-30(28)19-23;1-19(2)21-12-11-20-15-16-31-30(27(20)17-21)22-13-14-26-24-8-4-3-7-23(24)25-9-5-6-10-28(25)32-29(26)18-22;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;3*1-8(2)5-10(12)7-11(13)6-9(3)4;;;;/h4-12,14-19H,20H2,1-3H3;3-14,16-17,19-20H,18H2,1-2H3;3-11,13-16,18-20H,17H2,1-2H3;3-12,14-19H,1-2H3;9-11,14H,5-8H2,1-4H3;3*7-9,12H,5-6H2,1-4H3;;;;/q4*-1;;;;;;;;.

What are the key properties of CID 163982787?

CID 163982787 has a molecular weight of 3240.19 g/mol, XLogP of 46.80, 32 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for CID 163982787 is sourced from PubChem (CID 163982787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).