CID 166093172

C27H27FIN4O- — CID 166093172

IUPAC—
SMILESCc1cc2c(cc1-c1cc(-c3ccc([C@]45CN(CCF)C[C@H]4[I-]5)cc3)cnc1N)CCNC2=O
InChIInChI=1S/C27H27FIN4O/c1-16-10-22-18(6-8-31-26(22)34)11-21(16)23-12-19(13-32-25(23)30)17-2-4-20(5-3-17)27-15-33(9-7-28)14-24(27)29-27/h2-5,10-13,24H,6-9,14-15H2,1H3,(H2,30,32)(H,31,34)/q-1/t24-,27-/m1/s1
InChIKeyQHVUIEGXCVQXRT-SHQCIBLASA-N
MW569.44 g/mol
LogP0.54
Rot. Bonds5

About CID 166093172

CID 166093172 (PubChem CID 166093172) has the molecular formula C27H27FIN4O- and a molecular weight of 569.44 g/mol.

Molecular Properties

Compound NameCID 166093172
PubChem CID166093172
Molecular FormulaC27H27FIN4O-
Molecular Weight569.44 g/mol
Exact Mass569.12
IUPAC Name—
SMILESCc1cc2c(cc1-c1cc(-c3ccc([C@]45CN(CCF)C[C@H]4[I-]5)cc3)cnc1N)CCNC2=O
InChIInChI=1S/C27H27FIN4O/c1-16-10-22-18(6-8-31-26(22)34)11-21(16)23-12-19(13-32-25(23)30)17-2-4-20(5-3-17)27-15-33(9-7-28)14-24(27)29-27/h2-5,10-13,24H,6-9,14-15H2,1H3,(H2,30,32)(H,31,34)/q-1/t24-,27-/m1/s1
InChIKeyQHVUIEGXCVQXRT-SHQCIBLASA-N
XLogP0.54
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.44
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 166093172?
The IUPAC name of CID 166093172 (CID 166093172) is not available.
What is the SMILES notation for CID 166093172?
The canonical SMILES for CID 166093172 is Cc1cc2c(cc1-c1cc(-c3ccc([C@]45CN(CCF)C[C@H]4[I-]5)cc3)cnc1N)CCNC2=O.
What is the InChIKey of CID 166093172?
The InChIKey is QHVUIEGXCVQXRT-SHQCIBLASA-N. The full InChI is InChI=1S/C27H27FIN4O/c1-16-10-22-18(6-8-31-26(22)34)11-21(16)23-12-19(13-32-25(23)30)17-2-4-20(5-3-17)27-15-33(9-7-28)14-24(27)29-27/h2-5,10-13,24H,6-9,14-15H2,1H3,(H2,30,32)(H,31,34)/q-1/t24-,27-/m1/s1.
What are the key properties of CID 166093172?
CID 166093172 has a molecular weight of 569.44 g/mol, XLogP of 0.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166093172 is sourced from PubChem (CID 166093172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).