CID 158314983

C150H156Ir4N12-8 — CID 158314983

About CID 158314983

CID 158314983 (PubChem CID 158314983) has the molecular formula C150H156Ir4N12-8 and a molecular weight of 2895.85 g/mol.

Molecular Properties

• Compound Name: CID 158314983
• PubChem CID: 158314983
• Molecular Formula: C150H156Ir4N12-8
• Molecular Weight: 2895.85 g/mol
• Exact Mass: 2897.11
• IUPAC Name: —
• SMILES: CC(C)(C)Cc1ccc2c(c1)-c1ccc[c-]c1C1[N-]C(CCC3CC(CCc4cn5c6ccc(CC(C)(C)C)cc6c6ccc[c-]c6c5n4)CC(CCc4cn5c6ccc(CC(C)(C)C)cc6c6ccc[c-]c6c5n4)C3)=CN21.CC(C)(C)Cc1ccc2c(c1)-c1ccc[c-]c1C1[N-]c3ccc(CC(C)(C)C)cc3N21.Cc1ccc2c(c1)c1ccc[c-]c1c1ncc(-c3c(C(C)C)cccc3C(C)C)n21.Cc1cn2c3ccc(CC(C)(C)C)cc3c3ccc[c-]c3c2n1.[Ir].[Ir].[Ir].[Ir]
• InChI: InChI=1S/C72H76N6.C29H32N2.C28H27N2.C21H21N2.4Ir/c1-70(2,3)40-49-25-31-64-61(37-49)55-16-10-13-19-58(55)67-73-52(43-76(64)67)28-22-46-34-47(23-29-53-44-77-65-32-26-50(41-71(4,5)6)38-62(65)56-17-11-14-20-59(56)68(77)74-53)36-48(35-46)24-30-54-45-78-66-33-27-51(42-72(7,8)9)39-63(66)57-18-12-15-21-60(57)69(78)75-54;1-28(2,3)17-19-12-14-25-23(15-19)21-9-7-8-10-22(21)27-30-24-13-11-20(18-29(4,5)6)16-26(24)31(25)27;1-17(2)20-11-8-12-21(18(3)4)27(20)26-16-29-28-23-10-7-6-9-22(23)24-15-19(5)13-14-25(24)30(26)28;1-14-13-23-19-10-9-15(12-21(2,3)4)11-18(19)16-7-5-6-8-17(16)20(23)22-14;;;;/h10-18,25-27,31-33,37-39,43-48,67H,22-24,28-30,34-36,40-42H2,1-9H3;7-9,11-16,27H,17-18H2,1-6H3;6-9,11-18H,1-5H3;5-7,9-11,13H,12H2,1-4H3;;;;/q-4;-2;2*-1
• InChIKey: SYHMRKNPXXRUFH-UHFFFAOYSA-N
• XLogP: 40.04
• TPSA: 103.88 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2895.85
LogP ≤ 5	40.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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 158314983?

The IUPAC name of CID 158314983 (CID 158314983) is not available.

What is the SMILES notation for CID 158314983?

The canonical SMILES for CID 158314983 is CC(C)(C)Cc1ccc2c(c1)-c1ccc[c-]c1C1[N-]C(CCC3CC(CCc4cn5c6ccc(CC(C)(C)C)cc6c6ccc[c-]c6c5n4)CC(CCc4cn5c6ccc(CC(C)(C)C)cc6c6ccc[c-]c6c5n4)C3)=CN21.CC(C)(C)Cc1ccc2c(c1)-c1ccc[c-]c1C1[N-]c3ccc(CC(C)(C)C)cc3N21.Cc1ccc2c(c1)c1ccc[c-]c1c1ncc(-c3c(C(C)C)cccc3C(C)C)n21.Cc1cn2c3ccc(CC(C)(C)C)cc3c3ccc[c-]c3c2n1.[Ir].[Ir].[Ir].[Ir].

What is the InChIKey of CID 158314983?

The InChIKey is SYHMRKNPXXRUFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H76N6.C29H32N2.C28H27N2.C21H21N2.4Ir/c1-70(2,3)40-49-25-31-64-61(37-49)55-16-10-13-19-58(55)67-73-52(43-76(64)67)28-22-46-34-47(23-29-53-44-77-65-32-26-50(41-71(4,5)6)38-62(65)56-17-11-14-20-59(56)68(77)74-53)36-48(35-46)24-30-54-45-78-66-33-27-51(42-72(7,8)9)39-63(66)57-18-12-15-21-60(57)69(78)75-54;1-28(2,3)17-19-12-14-25-23(15-19)21-9-7-8-10-22(21)27-30-24-13-11-20(18-29(4,5)6)16-26(24)31(25)27;1-17(2)20-11-8-12-21(18(3)4)27(20)26-16-29-28-23-10-7-6-9-22(23)24-15-19(5)13-14-25(24)30(26)28;1-14-13-23-19-10-9-15(12-21(2,3)4)11-18(19)16-7-5-6-8-17(16)20(23)22-14;;;;/h10-18,25-27,31-33,37-39,43-48,67H,22-24,28-30,34-36,40-42H2,1-9H3;7-9,11-16,27H,17-18H2,1-6H3;6-9,11-18H,1-5H3;5-7,9-11,13H,12H2,1-4H3;;;;/q-4;-2;2*-1;;;;.

What are the key properties of CID 158314983?

CID 158314983 has a molecular weight of 2895.85 g/mol, XLogP of 40.04, 18 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158314983 is sourced from PubChem (CID 158314983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).