2,3-dimethyl-3-[methyl(spiro[fluorene-9,9'-xanthene]-2'-yl)boranyl]oxybutan-2-ol

C32H31BO3 — CID 145358304

IUPAC2,3-dimethyl-3-[methyl(spiro[fluorene-9,9'-xanthene]-2'-yl)boranyl]oxybutan-2-ol
SMILESCB(OC(C)(C)C(C)(C)O)c1ccc2c(c1)C1(c3ccccc3O2)c2ccccc2-c2ccccc21
InChIInChI=1S/C32H31BO3/c1-30(2,34)31(3,4)36-33(5)21-18-19-29-27(20-21)32(26-16-10-11-17-28(26)35-29)24-14-8-6-12-22(24)23-13-7-9-15-25(23)32/h6-20,34H,1-5H3
InChIKeyZOJYULTWDXXRHL-UHFFFAOYSA-N
MW474.41 g/mol
LogP6.55
Rot. Bonds4

About 2,3-dimethyl-3-[methyl(spiro[fluorene-9,9'-xanthene]-2'-yl)boranyl]oxybutan-2-ol

2,3-dimethyl-3-[methyl(spiro[fluorene-9,9'-xanthene]-2'-yl)boranyl]oxybutan-2-ol (PubChem CID 145358304) has the molecular formula C32H31BO3 and a molecular weight of 474.41 g/mol. Its IUPAC name is 2,3-dimethyl-3-[methyl(spiro[fluorene-9,9'-xanthene]-2'-yl)boranyl]oxybutan-2-ol.

Molecular Properties

Compound Name2,3-dimethyl-3-[methyl(spiro[fluorene-9,9'-xanthene]-2'-yl)boranyl]oxybutan-2-ol
PubChem CID145358304
Molecular FormulaC32H31BO3
Molecular Weight474.41 g/mol
Exact Mass474.24
IUPAC Name2,3-dimethyl-3-[methyl(spiro[fluorene-9,9'-xanthene]-2'-yl)boranyl]oxybutan-2-ol
SMILESCB(OC(C)(C)C(C)(C)O)c1ccc2c(c1)C1(c3ccccc3O2)c2ccccc2-c2ccccc21
InChIInChI=1S/C32H31BO3/c1-30(2,34)31(3,4)36-33(5)21-18-19-29-27(20-21)32(26-16-10-11-17-28(26)35-29)24-14-8-6-12-22(24)23-13-7-9-15-25(23)32/h6-20,34H,1-5H3
InChIKeyZOJYULTWDXXRHL-UHFFFAOYSA-N
XLogP6.55
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.41
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,3-dimethyl-3-[methyl(spiro[fluorene-9,9'-xanthene]-2'-yl)boranyl]oxybutan-2-ol with MolForge

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Related Compounds

methoxy(spiro[tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene-14,9'-xanthene]-2'-yl)borinic acid
CID 145092854
boric acid;spiro[fluorene-9,9'-xanthene]
CID 175979012
4-[2-[7'-[2-(4-hydroxyphenyl)propan-2-yl]spiro[fluorene-9,9'-xanthene]-2'-yl]propan-2-yl]phenol
CID 23369068
2,7-ditert-butylspiro[fluorene-9,9'-xanthene]
CID 90153663
2'-benzylspiro[fluorene-9,9'-xanthene]
CID 155763670
4-[7'-(4-hydroxyphenyl)spiro[fluorene-9,9'-xanthene]-2'-yl]phenol
CID 23369045
2'-(9,9-diphenylfluoren-2-yl)spiro[fluorene-9,9'-xanthene]
CID 170018367
9,9-diphenyl-2-(9,9'-spirobi[fluorene]-2-yl)xanthene
CID 170017165
N-(4-tert-butylphenyl)-4-spiro[fluorene-9,9'-xanthene]-3-ylaniline
CID 155235355
2'-[2-(9-methyl-9-phenylfluoren-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]
CID 170032385
3-methyl-2'-phenylspiro[fluorene-9,9'-xanthene]
CID 170243199
CID 145082514
CID 145082514

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-3-[methyl(spiro[fluorene-9,9'-xanthene]-2'-yl)boranyl]oxybutan-2-ol?
The IUPAC name of 2,3-dimethyl-3-[methyl(spiro[fluorene-9,9'-xanthene]-2'-yl)boranyl]oxybutan-2-ol (CID 145358304) is 2,3-dimethyl-3-[methyl(spiro[fluorene-9,9'-xanthene]-2'-yl)boranyl]oxybutan-2-ol.
What is the SMILES notation for 2,3-dimethyl-3-[methyl(spiro[fluorene-9,9'-xanthene]-2'-yl)boranyl]oxybutan-2-ol?
The canonical SMILES for 2,3-dimethyl-3-[methyl(spiro[fluorene-9,9'-xanthene]-2'-yl)boranyl]oxybutan-2-ol is CB(OC(C)(C)C(C)(C)O)c1ccc2c(c1)C1(c3ccccc3O2)c2ccccc2-c2ccccc21.
What is the InChIKey of 2,3-dimethyl-3-[methyl(spiro[fluorene-9,9'-xanthene]-2'-yl)boranyl]oxybutan-2-ol?
The InChIKey is ZOJYULTWDXXRHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31BO3/c1-30(2,34)31(3,4)36-33(5)21-18-19-29-27(20-21)32(26-16-10-11-17-28(26)35-29)24-14-8-6-12-22(24)23-13-7-9-15-25(23)32/h6-20,34H,1-5H3.
What are the key properties of 2,3-dimethyl-3-[methyl(spiro[fluorene-9,9'-xanthene]-2'-yl)boranyl]oxybutan-2-ol?
2,3-dimethyl-3-[methyl(spiro[fluorene-9,9'-xanthene]-2'-yl)boranyl]oxybutan-2-ol has a molecular weight of 474.41 g/mol, XLogP of 6.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-3-[methyl(spiro[fluorene-9,9'-xanthene]-2'-yl)boranyl]oxybutan-2-ol is sourced from PubChem (CID 145358304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).