[3-(4-tert-butylphenyl)-2-[(E)-[3-(4-tert-butylphenyl)-5-(4-methoxyphenyl)pyrrol-2-ylidene]-(5-thiophen-2-ylthiophen-2-yl)methyl]-5-(4-methoxyphenyl)pyrrol-1-yl]-difluoroborane

C51H47BF2N2O2S2 — CID 145222968

IUPAC[3-(4-tert-butylphenyl)-2-[(E)-[3-(4-tert-butylphenyl)-5-(4-methoxyphenyl)pyrrol-2-ylidene]-(5-thiophen-2-ylthiophen-2-yl)methyl]-5-(4-methoxyphenyl)pyrrol-1-yl]-difluoroborane
SMILESCOc1ccc(C2=N/C(=C(/c3ccc(-c4cccs4)s3)c3c(-c4ccc(C(C)(C)C)cc4)cc(-c4ccc(OC)cc4)n3B(F)F)C(c3ccc(C(C)(C)C)cc3)=C2)cc1
InChIInChI=1S/C51H47BF2N2O2S2/c1-50(2,3)36-19-11-32(12-20-36)40-30-42(34-15-23-38(57-7)24-16-34)55-48(40)47(46-28-27-45(60-46)44-10-9-29-59-44)49-41(33-13-21-37(22-14-33)51(4,5)6)31-43(56(49)52(53)54)35-17-25-39(58-8)26-18-35/h9-31H,1-8H3/b48-47-
InChIKeyMELAOMOGGTWCAX-LGBQDSDHSA-N
MW832.89 g/mol
LogP14.34
Rot. Bonds10

About [3-(4-tert-butylphenyl)-2-[(E)-[3-(4-tert-butylphenyl)-5-(4-methoxyphenyl)pyrrol-2-ylidene]-(5-thiophen-2-ylthiophen-2-yl)methyl]-5-(4-methoxyphenyl)pyrrol-1-yl]-difluoroborane

[3-(4-tert-butylphenyl)-2-[(E)-[3-(4-tert-butylphenyl)-5-(4-methoxyphenyl)pyrrol-2-ylidene]-(5-thiophen-2-ylthiophen-2-yl)methyl]-5-(4-methoxyphenyl)pyrrol-1-yl]-difluoroborane (PubChem CID 145222968) has the molecular formula C51H47BF2N2O2S2 and a molecular weight of 832.89 g/mol. Its IUPAC name is [3-(4-tert-butylphenyl)-2-[(E)-[3-(4-tert-butylphenyl)-5-(4-methoxyphenyl)pyrrol-2-ylidene]-(5-thiophen-2-ylthiophen-2-yl)methyl]-5-(4-methoxyphenyl)pyrrol-1-yl]-difluoroborane.

Molecular Properties

Compound Name[3-(4-tert-butylphenyl)-2-[(E)-[3-(4-tert-butylphenyl)-5-(4-methoxyphenyl)pyrrol-2-ylidene]-(5-thiophen-2-ylthiophen-2-yl)methyl]-5-(4-methoxyphenyl)pyrrol-1-yl]-difluoroborane
PubChem CID145222968
Molecular FormulaC51H47BF2N2O2S2
Molecular Weight832.89 g/mol
Exact Mass832.31
IUPAC Name[3-(4-tert-butylphenyl)-2-[(E)-[3-(4-tert-butylphenyl)-5-(4-methoxyphenyl)pyrrol-2-ylidene]-(5-thiophen-2-ylthiophen-2-yl)methyl]-5-(4-methoxyphenyl)pyrrol-1-yl]-difluoroborane
SMILESCOc1ccc(C2=N/C(=C(/c3ccc(-c4cccs4)s3)c3c(-c4ccc(C(C)(C)C)cc4)cc(-c4ccc(OC)cc4)n3B(F)F)C(c3ccc(C(C)(C)C)cc3)=C2)cc1
InChIInChI=1S/C51H47BF2N2O2S2/c1-50(2,3)36-19-11-32(12-20-36)40-30-42(34-15-23-38(57-7)24-16-34)55-48(40)47(46-28-27-45(60-46)44-10-9-29-59-44)49-41(33-13-21-37(22-14-33)51(4,5)6)31-43(56(49)52(53)54)35-17-25-39(58-8)26-18-35/h9-31H,1-8H3/b48-47-
InChIKeyMELAOMOGGTWCAX-LGBQDSDHSA-N
XLogP14.34
TPSA35.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.89
LogP ≤ 514.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-(5-ethylthiophen-2-yl)-1-[(Z)-[3-(5-ethylthiophen-2-yl)-5-methoxyisoindol-1-ylidene]methyl]-5-methoxyisoindol-2-yl]-difluoroborane
CID 139250075
difluoro-[2-(4-methoxyphenyl)-5-[(1E)-2,2,2-trifluoro-1-[2-(4-methoxyphenyl)thieno[3,2-b]pyrrol-5-ylidene]ethyl]thieno[3,2-b]pyrrol-4-yl]borane
CID 139258906
difluoro-[5-methoxy-1-[(Z)-[5-methoxy-3-[5-(4-methoxyphenyl)thiophen-2-yl]isoindol-1-ylidene]methyl]-3-[5-(4-methoxyphenyl)thiophen-2-yl]isoindol-2-yl]borane
CID 139250076
10,14-Bis(5-ethylthiophen-2-yl)-12,12-difluoro-7,17-dimethoxy-13-aza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4(9),5,7,10,14,16,18-nonaene
CID 139251151
difluoro-[2-[(E)-2-(4-methoxyphenyl)ethenyl]-5-[(1E)-2,2,2-trifluoro-1-[2-[(E)-2-(4-methoxyphenyl)ethenyl]thieno[3,2-b]pyrrol-5-ylidene]ethyl]thieno[3,2-b]pyrrol-4-yl]borane
CID 139258911
difluoro-[2-(2-methoxyphenyl)-5-[(E)-[5-(2-methoxyphenyl)pyrrol-2-ylidene]-(5-methylthiophen-2-yl)methyl]pyrrol-1-yl]borane
CID 89433989
2,2-Difluoro-4-[2-(4-methoxyphenyl)ethenyl]-12-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
CID 123765292
2,2-Difluoro-12-(4-methoxyphenyl)-4-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
CID 123851157
2,2-difluoro-4-[(E)-2-(4-methoxyphenyl)ethenyl]-12-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
CID 140659132
2,2-Difluoro-12-[4-(2-methylpropoxy)phenyl]-4-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
CID 140807830
difluoro-[2-(4-methoxyphenyl)-5-[(1E)-2,2,2-trifluoro-1-[2-(4-methoxyphenyl)thieno[3,2-b]pyrrol-5-ylidene]ethyl]thieno[3,2-b]pyrrol-4-yl]borane;ethane
CID 144790807
12-(4-Ethoxyphenyl)-2,2-difluoro-4-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
CID 145187212

Frequently Asked Questions

What is the IUPAC name of [3-(4-tert-butylphenyl)-2-[(E)-[3-(4-tert-butylphenyl)-5-(4-methoxyphenyl)pyrrol-2-ylidene]-(5-thiophen-2-ylthiophen-2-yl)methyl]-5-(4-methoxyphenyl)pyrrol-1-yl]-difluoroborane?
The IUPAC name of [3-(4-tert-butylphenyl)-2-[(E)-[3-(4-tert-butylphenyl)-5-(4-methoxyphenyl)pyrrol-2-ylidene]-(5-thiophen-2-ylthiophen-2-yl)methyl]-5-(4-methoxyphenyl)pyrrol-1-yl]-difluoroborane (CID 145222968) is [3-(4-tert-butylphenyl)-2-[(E)-[3-(4-tert-butylphenyl)-5-(4-methoxyphenyl)pyrrol-2-ylidene]-(5-thiophen-2-ylthiophen-2-yl)methyl]-5-(4-methoxyphenyl)pyrrol-1-yl]-difluoroborane.
What is the SMILES notation for [3-(4-tert-butylphenyl)-2-[(E)-[3-(4-tert-butylphenyl)-5-(4-methoxyphenyl)pyrrol-2-ylidene]-(5-thiophen-2-ylthiophen-2-yl)methyl]-5-(4-methoxyphenyl)pyrrol-1-yl]-difluoroborane?
The canonical SMILES for [3-(4-tert-butylphenyl)-2-[(E)-[3-(4-tert-butylphenyl)-5-(4-methoxyphenyl)pyrrol-2-ylidene]-(5-thiophen-2-ylthiophen-2-yl)methyl]-5-(4-methoxyphenyl)pyrrol-1-yl]-difluoroborane is COc1ccc(C2=N/C(=C(/c3ccc(-c4cccs4)s3)c3c(-c4ccc(C(C)(C)C)cc4)cc(-c4ccc(OC)cc4)n3B(F)F)C(c3ccc(C(C)(C)C)cc3)=C2)cc1.
What is the InChIKey of [3-(4-tert-butylphenyl)-2-[(E)-[3-(4-tert-butylphenyl)-5-(4-methoxyphenyl)pyrrol-2-ylidene]-(5-thiophen-2-ylthiophen-2-yl)methyl]-5-(4-methoxyphenyl)pyrrol-1-yl]-difluoroborane?
The InChIKey is MELAOMOGGTWCAX-LGBQDSDHSA-N. The full InChI is InChI=1S/C51H47BF2N2O2S2/c1-50(2,3)36-19-11-32(12-20-36)40-30-42(34-15-23-38(57-7)24-16-34)55-48(40)47(46-28-27-45(60-46)44-10-9-29-59-44)49-41(33-13-21-37(22-14-33)51(4,5)6)31-43(56(49)52(53)54)35-17-25-39(58-8)26-18-35/h9-31H,1-8H3/b48-47-.
What are the key properties of [3-(4-tert-butylphenyl)-2-[(E)-[3-(4-tert-butylphenyl)-5-(4-methoxyphenyl)pyrrol-2-ylidene]-(5-thiophen-2-ylthiophen-2-yl)methyl]-5-(4-methoxyphenyl)pyrrol-1-yl]-difluoroborane?
[3-(4-tert-butylphenyl)-2-[(E)-[3-(4-tert-butylphenyl)-5-(4-methoxyphenyl)pyrrol-2-ylidene]-(5-thiophen-2-ylthiophen-2-yl)methyl]-5-(4-methoxyphenyl)pyrrol-1-yl]-difluoroborane has a molecular weight of 832.89 g/mol, XLogP of 14.34, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-tert-butylphenyl)-2-[(E)-[3-(4-tert-butylphenyl)-5-(4-methoxyphenyl)pyrrol-2-ylidene]-(5-thiophen-2-ylthiophen-2-yl)methyl]-5-(4-methoxyphenyl)pyrrol-1-yl]-difluoroborane is sourced from PubChem (CID 145222968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).