CID 153277316

C22H10BF18- — CID 153277316

IUPAC—
SMILESC=Cc1ccc([B-]c2cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c2)cc1
InChIInChI=1S/C22H10BF18/c1-2-10-3-5-13(6-4-10)23-14-8-11(15(24,25)17(28,29)19(32,33)21(36,37)38)7-12(9-14)16(26,27)18(30,31)20(34,35)22(39,40)41/h2-9H,1H2/q-1
InChIKeyDIQAZFGVOCHFCI-UHFFFAOYSA-N
MW627.10 g/mol
LogP7.83
Rot. Bonds9

About CID 153277316

CID 153277316 (PubChem CID 153277316) has the molecular formula C22H10BF18- and a molecular weight of 627.10 g/mol.

Molecular Properties

Compound NameCID 153277316
PubChem CID153277316
Molecular FormulaC22H10BF18-
Molecular Weight627.10 g/mol
Exact Mass627.06
IUPAC Name—
SMILESC=Cc1ccc([B-]c2cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c2)cc1
InChIInChI=1S/C22H10BF18/c1-2-10-3-5-13(6-4-10)23-14-8-11(15(24,25)17(28,29)19(32,33)21(36,37)38)7-12(9-14)16(26,27)18(30,31)20(34,35)22(39,40)41/h2-9H,1H2/q-1
InChIKeyDIQAZFGVOCHFCI-UHFFFAOYSA-N
XLogP7.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.10
LogP ≤ 57.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze CID 153277316 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 153277316?
The IUPAC name of CID 153277316 (CID 153277316) is not available.
What is the SMILES notation for CID 153277316?
The canonical SMILES for CID 153277316 is C=Cc1ccc([B-]c2cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c2)cc1.
What is the InChIKey of CID 153277316?
The InChIKey is DIQAZFGVOCHFCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H10BF18/c1-2-10-3-5-13(6-4-10)23-14-8-11(15(24,25)17(28,29)19(32,33)21(36,37)38)7-12(9-14)16(26,27)18(30,31)20(34,35)22(39,40)41/h2-9H,1H2/q-1.
What are the key properties of CID 153277316?
CID 153277316 has a molecular weight of 627.10 g/mol, XLogP of 7.83, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153277316 is sourced from PubChem (CID 153277316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).