CID 161052251

C95H86F3IrN4 — CID 161052251

About CID 161052251

CID 161052251 (PubChem CID 161052251) has the molecular formula C95H86F3IrN4 and a molecular weight of 1532.97 g/mol.

Molecular Properties

• Compound Name: CID 161052251
• PubChem CID: 161052251
• Molecular Formula: C95H86F3IrN4
• Molecular Weight: 1532.97 g/mol
• Exact Mass: 1532.64
• IUPAC Name: —
• SMILES: Cc1cccc(-c2cc(-c3cc(C(C)(C)C)ccn3)[c-]cc2-c2cc(C(C)(C)C)ccc2C2CC(c3ccccc3-c3c[c-]c4c(c3)c3ccccc3n3c5ccccc5nc43)CC(c3ccc(C(C)(C)C)cc3-c3c[c-]c(-c4cc(C(C)(C)C)ccn4)cc3-c3cccc(C(F)(F)F)c3)C2)c1.[Ir+3]
• InChI: InChI=1S/C95H86F3N4.Ir/c1-58-22-20-23-59(46-58)80-52-62(86-56-69(42-44-99-86)93(8,9)10)33-37-76(80)83-54-67(91(2,3)4)35-40-74(83)65-47-64(73-27-15-14-26-72(73)61-32-39-79-82(51-61)78-28-16-18-30-88(78)102-89-31-19-17-29-85(89)101-90(79)102)48-66(49-65)75-41-36-68(92(5,6)7)55-84(75)77-38-34-63(87-57-70(43-45-100-87)94(11,12)13)53-81(77)60-24-21-25-71(50-60)95(96,97)98;/h14-32,35-38,40-46,50-57,64-66H,47-49H2,1-13H3;/q-3;+3
• InChIKey: IAEWQSGXFNWGLP-UHFFFAOYSA-N
• XLogP: 26.00
• TPSA: 43.08 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1532.97
LogP ≤ 5	26.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 161052251?

The IUPAC name of CID 161052251 (CID 161052251) is not available.

What is the SMILES notation for CID 161052251?

The canonical SMILES for CID 161052251 is Cc1cccc(-c2cc(-c3cc(C(C)(C)C)ccn3)[c-]cc2-c2cc(C(C)(C)C)ccc2C2CC(c3ccccc3-c3c[c-]c4c(c3)c3ccccc3n3c5ccccc5nc43)CC(c3ccc(C(C)(C)C)cc3-c3c[c-]c(-c4cc(C(C)(C)C)ccn4)cc3-c3cccc(C(F)(F)F)c3)C2)c1.[Ir+3].

What is the InChIKey of CID 161052251?

The InChIKey is IAEWQSGXFNWGLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C95H86F3N4.Ir/c1-58-22-20-23-59(46-58)80-52-62(86-56-69(42-44-99-86)93(8,9)10)33-37-76(80)83-54-67(91(2,3)4)35-40-74(83)65-47-64(73-27-15-14-26-72(73)61-32-39-79-82(51-61)78-28-16-18-30-88(78)102-89-31-19-17-29-85(89)101-90(79)102)48-66(49-65)75-41-36-68(92(5,6)7)55-84(75)77-38-34-63(87-57-70(43-45-100-87)94(11,12)13)53-81(77)60-24-21-25-71(50-60)95(96,97)98;/h14-32,35-38,40-46,50-57,64-66H,47-49H2,1-13H3;/q-3;+3.

What are the key properties of CID 161052251?

CID 161052251 has a molecular weight of 1532.97 g/mol, XLogP of 26.00, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for CID 161052251 is sourced from PubChem (CID 161052251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).