2-[4-(4-chlorophenyl)-3-isocyanophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C19H19BClNO2 — CID 157097567

IUPAC2-[4-(4-chlorophenyl)-3-isocyanophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILES[C-]#[N+]c1cc(B2OC(C)(C)C(C)(C)O2)ccc1-c1ccc(Cl)cc1
InChIInChI=1S/C19H19BClNO2/c1-18(2)19(3,4)24-20(23-18)14-8-11-16(17(12-14)22-5)13-6-9-15(21)10-7-13/h6-12H,1-4H3
InChIKeyLNDNHVFNOYFASJ-UHFFFAOYSA-N
MW339.63 g/mol
LogP4.86
Rot. Bonds2

About 2-[4-(4-chlorophenyl)-3-isocyanophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[4-(4-chlorophenyl)-3-isocyanophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 157097567) has the molecular formula C19H19BClNO2 and a molecular weight of 339.63 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)-3-isocyanophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)-3-isocyanophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID157097567
Molecular FormulaC19H19BClNO2
Molecular Weight339.63 g/mol
Exact Mass339.12
IUPAC Name2-[4-(4-chlorophenyl)-3-isocyanophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILES[C-]#[N+]c1cc(B2OC(C)(C)C(C)(C)O2)ccc1-c1ccc(Cl)cc1
InChIInChI=1S/C19H19BClNO2/c1-18(2)19(3,4)24-20(23-18)14-8-11-16(17(12-14)22-5)13-6-9-15(21)10-7-13/h6-12H,1-4H3
InChIKeyLNDNHVFNOYFASJ-UHFFFAOYSA-N
XLogP4.86
TPSA22.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.63
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[4-(4-chlorophenyl)-3-isocyanophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane with MolForge

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

Launch Full Analysis

Related Compounds

2-[4-fluoro-3-(4-fluorophenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 142555851
2-[4-[2,5-dimethyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164738613
2-(6-chloro-9,9-dimethylfluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 162044595
2-[4-(2-chlorophenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 129322892
4-chloro-2-phenylphenol;2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 160673019
2-(3-chloro-4-dibenzo-p-dioxin-2-ylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 174258908
4,4,5,5-tetramethyl-2-[3-(2-phenylphenyl)phenyl]-1,3,2-dioxaborolane
CID 142728939
2-[3-(4-chlorophenoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 86681306
2-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-isocyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 140826659
4,5-dichloro-2-isocyanobenzonitrile;2-isocyano-4,5-bis(4-phenoxazin-10-ylphenyl)benzonitrile;10-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenoxazine
CID 161224474
2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140723688
2-[4-fluoro-3-(3-fluorophenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 142555933

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)-3-isocyanophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[4-(4-chlorophenyl)-3-isocyanophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 157097567) is 2-[4-(4-chlorophenyl)-3-isocyanophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[4-(4-chlorophenyl)-3-isocyanophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[4-(4-chlorophenyl)-3-isocyanophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is [C-]#[N+]c1cc(B2OC(C)(C)C(C)(C)O2)ccc1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[4-(4-chlorophenyl)-3-isocyanophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is LNDNHVFNOYFASJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BClNO2/c1-18(2)19(3,4)24-20(23-18)14-8-11-16(17(12-14)22-5)13-6-9-15(21)10-7-13/h6-12H,1-4H3.
What are the key properties of 2-[4-(4-chlorophenyl)-3-isocyanophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[4-(4-chlorophenyl)-3-isocyanophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 339.63 g/mol, XLogP of 4.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)-3-isocyanophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 157097567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).