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

C32H23BO3 — CID 145092854

IUPACmethoxy(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
SMILESCOB(O)c1ccc2c(c1)C1(c3ccccc3O2)c2ccccc2-c2ccccc2-c2ccccc21
InChIInChI=1S/C32H23BO3/c1-35-33(34)21-18-19-31-29(20-21)32(28-16-8-9-17-30(28)36-31)26-14-6-4-12-24(26)22-10-2-3-11-23(22)25-13-5-7-15-27(25)32/h2-20,34H,1H3
InChIKeyVGAKOPCYRRMYJN-UHFFFAOYSA-N
MW466.35 g/mol
LogP6.16
Rot. Bonds2

About 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

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 (PubChem CID 145092854) has the molecular formula C32H23BO3 and a molecular weight of 466.35 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethoxy(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
PubChem CID145092854
Molecular FormulaC32H23BO3
Molecular Weight466.35 g/mol
Exact Mass466.17
IUPAC Namemethoxy(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
SMILESCOB(O)c1ccc2c(c1)C1(c3ccccc3O2)c2ccccc2-c2ccccc2-c2ccccc21
InChIInChI=1S/C32H23BO3/c1-35-33(34)21-18-19-31-29(20-21)32(28-16-8-9-17-30(28)36-31)26-14-6-4-12-24(26)22-10-2-3-11-23(22)25-13-5-7-15-27(25)32/h2-20,34H,1H3
InChIKeyVGAKOPCYRRMYJN-UHFFFAOYSA-N
XLogP6.16
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.35
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

boric acid;spiro[fluorene-9,9'-xanthene]
CID 175979012
2,3-dimethyl-3-[methyl(spiro[fluorene-9,9'-xanthene]-2'-yl)boranyl]oxybutan-2-ol
CID 145358304
(2'-borono-9,9'-spirobi[fluorene]-2-yl)boronic acid
CID 121230960
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
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
2,7-dimethylspiro[fluorene-9,9'-xanthene]
CID 58250911
spiro[fluorene-9,9'-thioxanthene];spiro[fluorene-9,9'-xanthene]
CID 159396129
2'-(2-spiro[cyclohexane-1,9'-fluorene]-2'-ylphenyl)spiro[fluorene-9,9'-xanthene]
CID 177127726

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COB(O)c1ccc2c(c1)C1(c3ccccc3O2)c2ccccc2-c2ccccc2-c2ccccc21.
What is the InChIKey of 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?
The InChIKey is VGAKOPCYRRMYJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23BO3/c1-35-33(34)21-18-19-31-29(20-21)32(28-16-8-9-17-30(28)36-31)26-14-6-4-12-24(26)22-10-2-3-11-23(22)25-13-5-7-15-27(25)32/h2-20,34H,1H3.
What are the key properties of 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?
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 has a molecular weight of 466.35 g/mol, XLogP of 6.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 145092854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).