CID 144946897

C59H68IN2 — CID 144946897

About CID 144946897

CID 144946897 (PubChem CID 144946897) has the molecular formula C59H68IN2 and a molecular weight of 932.11 g/mol.

Molecular Properties

• Compound Name: CID 144946897
• PubChem CID: 144946897
• Molecular Formula: C59H68IN2
• Molecular Weight: 932.11 g/mol
• Exact Mass: 931.44
• IUPAC Name: —
• SMILES: CCCC[I]c1cc(C)c(N(c2ccc(CC)cc2)c2ccc3c(c2)C24CCC[C@@]2(CC4)c2cc(N(c4ccc(CC)cc4)c4c(C)cc(CCCC)cc4C)ccc2-3)c(C)c1
• InChI: InChI=1S/C59H68IN2/c1-9-13-16-46-34-40(5)56(41(6)35-46)61(48-21-17-44(11-3)18-22-48)50-25-27-52-53-28-26-51(39-55(53)59-30-15-29-58(59,31-32-59)54(52)38-50)62(49-23-19-45(12-4)20-24-49)57-42(7)36-47(37-43(57)8)60-33-14-10-2/h17-28,34-39H,9-16,29-33H2,1-8H3/t58-,59?/m1/s1
• InChIKey: OQEZIFYMGWUWFC-BHZIKBGISA-N
• XLogP: 17.40
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 15
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	932.11
LogP ≤ 5	17.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 144946897?

The IUPAC name of CID 144946897 (CID 144946897) is not available.

What is the SMILES notation for CID 144946897?

The canonical SMILES for CID 144946897 is CCCC[I]c1cc(C)c(N(c2ccc(CC)cc2)c2ccc3c(c2)C24CCC[C@@]2(CC4)c2cc(N(c4ccc(CC)cc4)c4c(C)cc(CCCC)cc4C)ccc2-3)c(C)c1.

What is the InChIKey of CID 144946897?

The InChIKey is OQEZIFYMGWUWFC-BHZIKBGISA-N. The full InChI is InChI=1S/C59H68IN2/c1-9-13-16-46-34-40(5)56(41(6)35-46)61(48-21-17-44(11-3)18-22-48)50-25-27-52-53-28-26-51(39-55(53)59-30-15-29-58(59,31-32-59)54(52)38-50)62(49-23-19-45(12-4)20-24-49)57-42(7)36-47(37-43(57)8)60-33-14-10-2/h17-28,34-39H,9-16,29-33H2,1-8H3/t58-,59?/m1/s1.

What are the key properties of CID 144946897?

CID 144946897 has a molecular weight of 932.11 g/mol, XLogP of 17.40, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for CID 144946897 is sourced from PubChem (CID 144946897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).