CID 167506551

C29H56B3FIO4 — CID 167506551

IUPAC—
SMILESCC.CC.CC(C)(O)C(C)(C)O[B]c1ccc(C2CC2)c(F)c1.CC(C)C(C)(C)O[B][B]OC(C)(C)C.I
InChIInChI=1S/C15H21BFO2.C10H22B2O2.2C2H6.HI/c1-14(2,18)15(3,4)19-16-11-7-8-12(10-5-6-10)13(17)9-11;1-8(2)10(6,7)14-12-11-13-9(3,4)5;2*1-2;/h7-10,18H,5-6H2,1-4H3;8H,1-7H3;2*1-2H3;1H
InChIKeyUPEHKIYLQMAECD-UHFFFAOYSA-N
MW647.10 g/mol
LogP7.59
Rot. Bonds10

About CID 167506551

CID 167506551 (PubChem CID 167506551) has the molecular formula C29H56B3FIO4 and a molecular weight of 647.10 g/mol.

Molecular Properties

Compound NameCID 167506551
PubChem CID167506551
Molecular FormulaC29H56B3FIO4
Molecular Weight647.10 g/mol
Exact Mass647.35
IUPAC Name—
SMILESCC.CC.CC(C)(O)C(C)(C)O[B]c1ccc(C2CC2)c(F)c1.CC(C)C(C)(C)O[B][B]OC(C)(C)C.I
InChIInChI=1S/C15H21BFO2.C10H22B2O2.2C2H6.HI/c1-14(2,18)15(3,4)19-16-11-7-8-12(10-5-6-10)13(17)9-11;1-8(2)10(6,7)14-12-11-13-9(3,4)5;2*1-2;/h7-10,18H,5-6H2,1-4H3;8H,1-7H3;2*1-2H3;1H
InChIKeyUPEHKIYLQMAECD-UHFFFAOYSA-N
XLogP7.59
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.10
LogP ≤ 57.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-Cyclopropyl-4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 11230774
2-Fluoro-4-(cyclopropyl)phenylboronic acid pinacol ester
CID 58464842
2-(2-Cyclopropyl-4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 66521281
2-(4-Cyclopropyl-3-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 66521630
2-((1R,2R)-2-(4-fluorophenyl)cyclopropyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 72214536
2-(2-Cyclopropyl-6-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 124927065
2-(2-Cyclopropyl-3-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 133635590
3-[(4-Ethylphenyl)-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]oxy-2,3-dimethylbutan-2-ol
CID 90671200
2-[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 157033486
2-(5-Cyclopropyl-2-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 66521154
2-(2-Cyclopropyl-5-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 66521410
rac-2-[(1R,2R)-2-(3-fluorophenyl)cyclopropyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 72214534

Frequently Asked Questions

What is the IUPAC name of CID 167506551?
The IUPAC name of CID 167506551 (CID 167506551) is not available.
What is the SMILES notation for CID 167506551?
The canonical SMILES for CID 167506551 is CC.CC.CC(C)(O)C(C)(C)O[B]c1ccc(C2CC2)c(F)c1.CC(C)C(C)(C)O[B][B]OC(C)(C)C.I.
What is the InChIKey of CID 167506551?
The InChIKey is UPEHKIYLQMAECD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BFO2.C10H22B2O2.2C2H6.HI/c1-14(2,18)15(3,4)19-16-11-7-8-12(10-5-6-10)13(17)9-11;1-8(2)10(6,7)14-12-11-13-9(3,4)5;2*1-2;/h7-10,18H,5-6H2,1-4H3;8H,1-7H3;2*1-2H3;1H.
What are the key properties of CID 167506551?
CID 167506551 has a molecular weight of 647.10 g/mol, XLogP of 7.59, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167506551 is sourced from PubChem (CID 167506551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).