spiro[benzo[a]phenalene-7,9'-fluorene]-10-ylboronic acid

C29H19BO2 — CID 140780247

IUPACspiro[benzo[a]phenalene-7,9'-fluorene]-10-ylboronic acid
SMILESOB(O)c1ccc2c(c1)-c1cccc3cccc(c13)C21c2ccccc2-c2ccccc21
InChIInChI=1S/C29H19BO2/c31-30(32)19-15-16-26-23(17-19)22-11-5-7-18-8-6-14-27(28(18)22)29(26)24-12-3-1-9-20(24)21-10-2-4-13-25(21)29/h1-17,31-32H
InChIKeyJDQNRRLHSGDUKR-UHFFFAOYSA-N
MW410.28 g/mol
LogP4.86
Rot. Bonds1

About spiro[benzo[a]phenalene-7,9'-fluorene]-10-ylboronic acid

spiro[benzo[a]phenalene-7,9'-fluorene]-10-ylboronic acid (PubChem CID 140780247) has the molecular formula C29H19BO2 and a molecular weight of 410.28 g/mol. Its IUPAC name is spiro[benzo[a]phenalene-7,9'-fluorene]-10-ylboronic acid.

Molecular Properties

Compound Namespiro[benzo[a]phenalene-7,9'-fluorene]-10-ylboronic acid
PubChem CID140780247
Molecular FormulaC29H19BO2
Molecular Weight410.28 g/mol
Exact Mass410.15
IUPAC Namespiro[benzo[a]phenalene-7,9'-fluorene]-10-ylboronic acid
SMILESOB(O)c1ccc2c(c1)-c1cccc3cccc(c13)C21c2ccccc2-c2ccccc21
InChIInChI=1S/C29H19BO2/c31-30(32)19-15-16-26-23(17-19)22-11-5-7-18-8-6-14-27(28(18)22)29(26)24-12-3-1-9-20(24)21-10-2-4-13-25(21)29/h1-17,31-32H
InChIKeyJDQNRRLHSGDUKR-UHFFFAOYSA-N
XLogP4.86
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.28
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(7,7-dimethylbenzo[a]phenalen-10-yl)boronic acid
CID 140780244
(2'-borono-9,9'-spirobi[fluorene]-2-yl)boronic acid
CID 121230960
N,N-diphenylspiro[benzo[a]phenalene-7,9'-fluorene]-9-amine
CID 146361908
3'-bromospiro[benzo[a]phenalene-7,9'-fluorene];(10-phenylanthracen-9-yl)boronic acid;3'-(10-phenylanthracen-9-yl)spiro[benzo[a]phenalene-7,9'-fluorene]
CID 160996451
3'-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]spiro[benzo[a]phenalene-7,9'-fluorene]
CID 153485119
5-spiro[benzo[a]phenalene-7,9'-fluorene]-3'-yl-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
CID 170015547
3-(4-phenylphenyl)spiro[fluorene-9,9'-hexacyclo[11.8.0.02,10.03,8.04,20.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene]
CID 164845638
10-bromo-7,7-diphenylbenzo[a]phenalene
CID 118532999
spiro[11-azahexacyclo[14.7.1.02,14.04,12.05,10.020,24]tetracosa-1(23),2(14),3,5,7,9,12,16,18,20(24),21-undecaene-15,9'-fluorene]
CID 135273802
9,9'-spirobi[fluorene]-4'-ylboronic acid
CID 71249292
spiro[benzo[b]fluorene-11,9'-fluorene]
CID 140775185
10-spiro[benzo[a]phenalene-7,9'-fluorene]-4'-ylspiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]
CID 170035840

Frequently Asked Questions

What is the IUPAC name of spiro[benzo[a]phenalene-7,9'-fluorene]-10-ylboronic acid?
The IUPAC name of spiro[benzo[a]phenalene-7,9'-fluorene]-10-ylboronic acid (CID 140780247) is spiro[benzo[a]phenalene-7,9'-fluorene]-10-ylboronic acid.
What is the SMILES notation for spiro[benzo[a]phenalene-7,9'-fluorene]-10-ylboronic acid?
The canonical SMILES for spiro[benzo[a]phenalene-7,9'-fluorene]-10-ylboronic acid is OB(O)c1ccc2c(c1)-c1cccc3cccc(c13)C21c2ccccc2-c2ccccc21.
What is the InChIKey of spiro[benzo[a]phenalene-7,9'-fluorene]-10-ylboronic acid?
The InChIKey is JDQNRRLHSGDUKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19BO2/c31-30(32)19-15-16-26-23(17-19)22-11-5-7-18-8-6-14-27(28(18)22)29(26)24-12-3-1-9-20(24)21-10-2-4-13-25(21)29/h1-17,31-32H.
What are the key properties of spiro[benzo[a]phenalene-7,9'-fluorene]-10-ylboronic acid?
spiro[benzo[a]phenalene-7,9'-fluorene]-10-ylboronic acid has a molecular weight of 410.28 g/mol, XLogP of 4.86, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[benzo[a]phenalene-7,9'-fluorene]-10-ylboronic acid is sourced from PubChem (CID 140780247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).