CID 51350305

C59H58BF2IN2O8 — CID 51350305

IUPAC—
SMILESCOCCOCCOc1ccc(/C=C/c2cc(/C=C/c3ccc(OC)cc3)n3c2[C+](c2ccc(I)cc2)c2c(/C=C/c4ccc(OCCOCCOC)cc4)cc(/C=C/c4ccc(OC)cc4)n2[B-]3(F)F)cc1
InChIInChI=1S/C59H58BF2IN2O8/c1-66-33-35-70-37-39-72-55-29-13-43(14-30-55)5-17-48-41-51(23-7-45-9-25-53(68-3)26-10-45)64-58(48)57(47-19-21-50(63)22-20-47)59-49(18-6-44-15-31-56(32-16-44)73-40-38-71-36-34-67-2)42-52(65(59)60(64,61)62)24-8-46-11-27-54(69-4)28-12-46/h5-32,41-42H,33-40H2,1-4H3/b17-5+,18-6+,23-7+,24-8+
InChIKeyLINWPYCRUBQSKZ-QYXXAPOBSA-N
MW1098.83 g/mol
LogP12.78
Rot. Bonds25

About CID 51350305

CID 51350305 (PubChem CID 51350305) has the molecular formula C59H58BF2IN2O8 and a molecular weight of 1098.83 g/mol.

Molecular Properties

Compound NameCID 51350305
PubChem CID51350305
Molecular FormulaC59H58BF2IN2O8
Molecular Weight1098.83 g/mol
Exact Mass1098.33
IUPAC Name—
SMILESCOCCOCCOc1ccc(/C=C/c2cc(/C=C/c3ccc(OC)cc3)n3c2[C+](c2ccc(I)cc2)c2c(/C=C/c4ccc(OCCOCCOC)cc4)cc(/C=C/c4ccc(OC)cc4)n2[B-]3(F)F)cc1
InChIInChI=1S/C59H58BF2IN2O8/c1-66-33-35-70-37-39-72-55-29-13-43(14-30-55)5-17-48-41-51(23-7-45-9-25-53(68-3)26-10-45)64-58(48)57(47-19-21-50(63)22-20-47)59-49(18-6-44-15-31-56(32-16-44)73-40-38-71-36-34-67-2)42-52(65(59)60(64,61)62)24-8-46-11-27-54(69-4)28-12-46/h5-32,41-42H,33-40H2,1-4H3/b17-5+,18-6+,23-7+,24-8+
InChIKeyLINWPYCRUBQSKZ-QYXXAPOBSA-N
XLogP12.78
TPSA83.70 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds25
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001098.83
LogP ≤ 512.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 51350305?
The IUPAC name of CID 51350305 (CID 51350305) is not available.
What is the SMILES notation for CID 51350305?
The canonical SMILES for CID 51350305 is COCCOCCOc1ccc(/C=C/c2cc(/C=C/c3ccc(OC)cc3)n3c2[C+](c2ccc(I)cc2)c2c(/C=C/c4ccc(OCCOCCOC)cc4)cc(/C=C/c4ccc(OC)cc4)n2[B-]3(F)F)cc1.
What is the InChIKey of CID 51350305?
The InChIKey is LINWPYCRUBQSKZ-QYXXAPOBSA-N. The full InChI is InChI=1S/C59H58BF2IN2O8/c1-66-33-35-70-37-39-72-55-29-13-43(14-30-55)5-17-48-41-51(23-7-45-9-25-53(68-3)26-10-45)64-58(48)57(47-19-21-50(63)22-20-47)59-49(18-6-44-15-31-56(32-16-44)73-40-38-71-36-34-67-2)42-52(65(59)60(64,61)62)24-8-46-11-27-54(69-4)28-12-46/h5-32,41-42H,33-40H2,1-4H3/b17-5+,18-6+,23-7+,24-8+.
What are the key properties of CID 51350305?
CID 51350305 has a molecular weight of 1098.83 g/mol, XLogP of 12.78, 25 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 51350305 is sourced from PubChem (CID 51350305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).