CID 158332744

C142H130Ir5N11-5 — CID 158332744

About CID 158332744

CID 158332744 (PubChem CID 158332744) has the molecular formula C142H130Ir5N11-5 and a molecular weight of 2951.76 g/mol.

Molecular Properties

• Compound Name: CID 158332744
• PubChem CID: 158332744
• Molecular Formula: C142H130Ir5N11-5
• Molecular Weight: 2951.76 g/mol
• Exact Mass: 2953.87
• IUPAC Name: —
• SMILES: Cc1cc2c3ccc[c-]c3c3ncc(-c4c(C(C)C)cc(-c5ccccc5)cc4C(C)C)n3c2cc1C.Cc1ccc2c(c1)c1ccc[c-]c1c1ncc(-c3c(C(C)C)cc(C(C)C)cc3C(C)C)n21.Cc1ccc2nc3c4[c-]cccc4c4ccccc4n3c2c1.Cc1cccc(C)c1-c1cnc2c3[c-]cccc3c3cc(N4CCCCC4)ccc3n12.Cc1cccc(C)c1-c1cnc2c3[c-]cccc3c3cc4c(cc3n12)CC(C)(C)C4.[Ir].[Ir].[Ir].[Ir].[Ir]
• InChI: InChI=1S/C35H33N2.C31H33N2.C28H26N3.C28H25N2.C20H13N2.5Ir/c1-21(2)29-18-26(25-12-8-7-9-13-25)19-30(22(3)4)34(29)33-20-36-35-28-15-11-10-14-27(28)31-16-23(5)24(6)17-32(31)37(33)35;1-18(2)22-15-25(19(3)4)30(26(16-22)20(5)6)29-17-32-31-24-11-9-8-10-23(24)27-14-21(7)12-13-28(27)33(29)31;1-19-9-8-10-20(2)27(19)26-18-29-28-23-12-5-4-11-22(23)24-17-21(13-14-25(24)31(26)28)30-15-6-3-7-16-30;1-17-8-7-9-18(2)26(17)25-16-29-27-22-11-6-5-10-21(22)23-12-19-14-28(3,4)15-20(19)13-24(23)30(25)27;1-13-10-11-17-19(12-13)22-18-9-5-4-7-15(18)14-6-2-3-8-16(14)20(22)21-17;;;;;/h7-14,16-22H,1-6H3;8-10,12-20H,1-7H3;4-5,8-11,13-14,17-18H,3,6-7,15-16H2,1-2H3;5-10,12-13,16H,14-15H2,1-4H3;2-7,9-12H,1H3;;;;;/q5*-1
• InChIKey: KBZYPCQUQZAWAT-UHFFFAOYSA-N
• XLogP: 36.88
• TPSA: 89.74 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2951.76
LogP ≤ 5	36.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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 158332744?

The IUPAC name of CID 158332744 (CID 158332744) is not available.

What is the SMILES notation for CID 158332744?

The canonical SMILES for CID 158332744 is Cc1cc2c3ccc[c-]c3c3ncc(-c4c(C(C)C)cc(-c5ccccc5)cc4C(C)C)n3c2cc1C.Cc1ccc2c(c1)c1ccc[c-]c1c1ncc(-c3c(C(C)C)cc(C(C)C)cc3C(C)C)n21.Cc1ccc2nc3c4[c-]cccc4c4ccccc4n3c2c1.Cc1cccc(C)c1-c1cnc2c3[c-]cccc3c3cc(N4CCCCC4)ccc3n12.Cc1cccc(C)c1-c1cnc2c3[c-]cccc3c3cc4c(cc3n12)CC(C)(C)C4.[Ir].[Ir].[Ir].[Ir].[Ir].

What is the InChIKey of CID 158332744?

The InChIKey is KBZYPCQUQZAWAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33N2.C31H33N2.C28H26N3.C28H25N2.C20H13N2.5Ir/c1-21(2)29-18-26(25-12-8-7-9-13-25)19-30(22(3)4)34(29)33-20-36-35-28-15-11-10-14-27(28)31-16-23(5)24(6)17-32(31)37(33)35;1-18(2)22-15-25(19(3)4)30(26(16-22)20(5)6)29-17-32-31-24-11-9-8-10-23(24)27-14-21(7)12-13-28(27)33(29)31;1-19-9-8-10-20(2)27(19)26-18-29-28-23-12-5-4-11-22(23)24-17-21(13-14-25(24)31(26)28)30-15-6-3-7-16-30;1-17-8-7-9-18(2)26(17)25-16-29-27-22-11-6-5-10-21(22)23-12-19-14-28(3,4)15-20(19)13-24(23)30(25)27;1-13-10-11-17-19(12-13)22-18-9-5-4-7-15(18)14-6-2-3-8-16(14)20(22)21-17;;;;;/h7-14,16-22H,1-6H3;8-10,12-20H,1-7H3;4-5,8-11,13-14,17-18H,3,6-7,15-16H2,1-2H3;5-10,12-13,16H,14-15H2,1-4H3;2-7,9-12H,1H3;;;;;/q5*-1;;;;;.

What are the key properties of CID 158332744?

CID 158332744 has a molecular weight of 2951.76 g/mol, XLogP of 36.88, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158332744 is sourced from PubChem (CID 158332744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).