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

C42H54B3ClO8 — CID 160673019

IUPAC4-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
SMILESCC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc(O)c(-c3ccccc3)c2)OC1(C)C.Oc1ccc(Cl)cc1-c1ccccc1
InChIInChI=1S/C18H21BO3.C12H24B2O4.C12H9ClO/c1-17(2)18(3,4)22-19(21-17)14-10-11-16(20)15(12-14)13-8-6-5-7-9-13;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;13-10-6-7-12(14)11(8-10)9-4-2-1-3-5-9/h5-12,20H,1-4H3;1-8H3;1-8,14H
InChIKeyRNEGFKMZYQRXFB-UHFFFAOYSA-N
MW754.78 g/mol
LogP9.32
Rot. Bonds4

About 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

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 (PubChem CID 160673019) has the molecular formula C42H54B3ClO8 and a molecular weight of 754.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID160673019
Molecular FormulaC42H54B3ClO8
Molecular Weight754.78 g/mol
Exact Mass754.38
IUPAC Name4-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
SMILESCC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc(O)c(-c3ccccc3)c2)OC1(C)C.Oc1ccc(Cl)cc1-c1ccccc1
InChIInChI=1S/C18H21BO3.C12H24B2O4.C12H9ClO/c1-17(2)18(3,4)22-19(21-17)14-10-11-16(20)15(12-14)13-8-6-5-7-9-13;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;13-10-6-7-12(14)11(8-10)9-4-2-1-3-5-9/h5-12,20H,1-4H3;1-8H3;1-8,14H
InChIKeyRNEGFKMZYQRXFB-UHFFFAOYSA-N
XLogP9.32
TPSA95.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.78
LogP ≤ 59.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

8-chloro-2,4-diphenyldibenzofuran;2-(6,8-diphenyldibenzofuran-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 161494193
4,4,5,5-tetramethyl-2-[3-(2-phenylphenyl)phenyl]-1,3,2-dioxaborolane
CID 142728939
2-[4-fluoro-3-(4-fluorophenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 142555851
2-[4-fluoro-3-(3-fluorophenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 142555933
2-[4-[5-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 140829023
CID 160737271
CID 160737271
9-(4-bromonaphthalen-1-yl)carbazole;4-(4-carbazol-9-ylnaphthalen-1-yl)-2-phenylphenol;2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
CID 157215838
4,4,5,5-tetramethyl-2-(3-phenyl-4-propan-2-yloxyphenyl)-1,3,2-dioxaborolane
CID 164896125
2-(3-chlorophenyl)pyrimidine;2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 158978050
4,4,5,5-tetramethyl-2-[3-(4-phenylnaphthalen-1-yl)phenyl]-1,3,2-dioxaborolane
CID 162429693
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc(O)c(-c3ccccc3)c2)OC1(C)C.Oc1ccc(Cl)cc1-c1ccccc1.
What is the InChIKey of 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?
The InChIKey is RNEGFKMZYQRXFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BO3.C12H24B2O4.C12H9ClO/c1-17(2)18(3,4)22-19(21-17)14-10-11-16(20)15(12-14)13-8-6-5-7-9-13;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;13-10-6-7-12(14)11(8-10)9-4-2-1-3-5-9/h5-12,20H,1-4H3;1-8H3;1-8,14H.
What are the key properties of 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?
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 has a molecular weight of 754.78 g/mol, XLogP of 9.32, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160673019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).