bis(2-methyl-4-phenylphenyl)-(9,9'-spirobi[xanthene]-4'-yl)borane

C51H37BO2 — CID 123377950

IUPACbis(2-methyl-4-phenylphenyl)-(9,9'-spirobi[xanthene]-4'-yl)borane
SMILESCc1cc(-c2ccccc2)ccc1B(c1ccc(-c2ccccc2)cc1C)c1cccc2c1Oc1ccccc1C21c2ccccc2Oc2ccccc21
InChIInChI=1S/C51H37BO2/c1-34-32-38(36-16-5-3-6-17-36)28-30-44(34)52(45-31-29-39(33-35(45)2)37-18-7-4-8-19-37)46-24-15-23-43-50(46)54-49-27-14-11-22-42(49)51(43)40-20-9-12-25-47(40)53-48-26-13-10-21-41(48)51/h3-33H,1-2H3
InChIKeyJLWQBZHUTBNIRC-UHFFFAOYSA-N
MW692.67 g/mol
LogP10.75
Rot. Bonds5

About bis(2-methyl-4-phenylphenyl)-(9,9'-spirobi[xanthene]-4'-yl)borane

bis(2-methyl-4-phenylphenyl)-(9,9'-spirobi[xanthene]-4'-yl)borane (PubChem CID 123377950) has the molecular formula C51H37BO2 and a molecular weight of 692.67 g/mol. Its IUPAC name is bis(2-methyl-4-phenylphenyl)-(9,9'-spirobi[xanthene]-4'-yl)borane.

Molecular Properties

Compound Namebis(2-methyl-4-phenylphenyl)-(9,9'-spirobi[xanthene]-4'-yl)borane
PubChem CID123377950
Molecular FormulaC51H37BO2
Molecular Weight692.67 g/mol
Exact Mass692.29
IUPAC Namebis(2-methyl-4-phenylphenyl)-(9,9'-spirobi[xanthene]-4'-yl)borane
SMILESCc1cc(-c2ccccc2)ccc1B(c1ccc(-c2ccccc2)cc1C)c1cccc2c1Oc1ccccc1C21c2ccccc2Oc2ccccc21
InChIInChI=1S/C51H37BO2/c1-34-32-38(36-16-5-3-6-17-36)28-30-44(34)52(45-31-29-39(33-35(45)2)37-18-7-4-8-19-37)46-24-15-23-43-50(46)54-49-27-14-11-22-42(49)51(43)40-20-9-12-25-47(40)53-48-26-13-10-21-41(48)51/h3-33H,1-2H3
InChIKeyJLWQBZHUTBNIRC-UHFFFAOYSA-N
XLogP10.75
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.67
LogP ≤ 510.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2',7'-diphenyl-9,9'-spirobi[xanthene]
CID 118698131
3,3'-diphenyl-9,9'-spirobi[xanthene]
CID 118698118
3-methyl-4-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]-9,9'-spirobi[xanthene]
CID 140947694
2,4'-diphenyl-9,9'-spirobi[xanthene];3,4'-diphenyl-9,9'-spirobi[xanthene];4,4'-diphenyl-9,9'-spirobi[xanthene]
CID 161440749
2-[3-methyl-4-(2-methylphenyl)phenyl]-4-phenyl-6-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)-1,3,5-triazine
CID 130379362
1',3-diphenyl-9,9'-spirobi[xanthene];1,4'-diphenyl-9,9'-spirobi[xanthene];2',3-diphenyl-9,9'-spirobi[xanthene];3,3'-diphenyl-9,9'-spirobi[xanthene]
CID 157393766
4-[3-(9,9-diphenylxanthen-4-yl)-5-phenylphenyl]-9,9-diphenylxanthene
CID 171724084
2,4-diphenyl-6-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,5-triazine;2,4-diphenyl-6-spiro[fluorene-9,9'-xanthene]-4'-yl-1,3,5-triazine;2-phenyl-4-(4-phenylphenyl)-6-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,5-triazine;2-phenyl-4-(4-phenylphenyl)-6-spiro[fluorene-9,9'-xanthene]-4'-yl-1,3,5-triazine
CID 160749645
2-phenyl-4-(4-phenylphenyl)-6-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)-1,3,5-triazine
CID 130379042
2,4-diphenyl-6-[4-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)phenyl]-1,3,5-triazine
CID 137388725
4-[4-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-4'-yl)phenyl]-6-phenyl-2-(4-phenylphenyl)pyrimidine
CID 166995669
2,4-diphenyl-6-[4-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)phenyl]pyrimidine
CID 137388381

Frequently Asked Questions

What is the IUPAC name of bis(2-methyl-4-phenylphenyl)-(9,9'-spirobi[xanthene]-4'-yl)borane?
The IUPAC name of bis(2-methyl-4-phenylphenyl)-(9,9'-spirobi[xanthene]-4'-yl)borane (CID 123377950) is bis(2-methyl-4-phenylphenyl)-(9,9'-spirobi[xanthene]-4'-yl)borane.
What is the SMILES notation for bis(2-methyl-4-phenylphenyl)-(9,9'-spirobi[xanthene]-4'-yl)borane?
The canonical SMILES for bis(2-methyl-4-phenylphenyl)-(9,9'-spirobi[xanthene]-4'-yl)borane is Cc1cc(-c2ccccc2)ccc1B(c1ccc(-c2ccccc2)cc1C)c1cccc2c1Oc1ccccc1C21c2ccccc2Oc2ccccc21.
What is the InChIKey of bis(2-methyl-4-phenylphenyl)-(9,9'-spirobi[xanthene]-4'-yl)borane?
The InChIKey is JLWQBZHUTBNIRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H37BO2/c1-34-32-38(36-16-5-3-6-17-36)28-30-44(34)52(45-31-29-39(33-35(45)2)37-18-7-4-8-19-37)46-24-15-23-43-50(46)54-49-27-14-11-22-42(49)51(43)40-20-9-12-25-47(40)53-48-26-13-10-21-41(48)51/h3-33H,1-2H3.
What are the key properties of bis(2-methyl-4-phenylphenyl)-(9,9'-spirobi[xanthene]-4'-yl)borane?
bis(2-methyl-4-phenylphenyl)-(9,9'-spirobi[xanthene]-4'-yl)borane has a molecular weight of 692.67 g/mol, XLogP of 10.75, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methyl-4-phenylphenyl)-(9,9'-spirobi[xanthene]-4'-yl)borane is sourced from PubChem (CID 123377950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).