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

C47H45BF2N2O2S — CID 145222984

IUPAC[3-(4-tert-butylphenyl)-2-[(E)-[3-(4-tert-butylphenyl)-5-(4-methoxyphenyl)pyrrol-2-ylidene]-thiophen-2-ylmethyl]-5-(4-methoxyphenyl)pyrrol-1-yl]-difluoroborane
SMILESCOc1ccc(C2=N/C(=C(/c3cccs3)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/C47H45BF2N2O2S/c1-46(2,3)34-19-11-30(12-20-34)38-28-40(32-15-23-36(53-7)24-16-32)51-44(38)43(42-10-9-27-55-42)45-39(31-13-21-35(22-14-31)47(4,5)6)29-41(52(45)48(49)50)33-17-25-37(54-8)26-18-33/h9-29H,1-8H3/b44-43-
InChIKeyHIVXXQIZTZBAII-HFDYVGAYSA-N
MW750.76 g/mol
LogP12.61
Rot. Bonds9

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

[3-(4-tert-butylphenyl)-2-[(E)-[3-(4-tert-butylphenyl)-5-(4-methoxyphenyl)pyrrol-2-ylidene]-thiophen-2-ylmethyl]-5-(4-methoxyphenyl)pyrrol-1-yl]-difluoroborane (PubChem CID 145222984) has the molecular formula C47H45BF2N2O2S and a molecular weight of 750.76 g/mol. Its IUPAC name is [3-(4-tert-butylphenyl)-2-[(E)-[3-(4-tert-butylphenyl)-5-(4-methoxyphenyl)pyrrol-2-ylidene]-thiophen-2-ylmethyl]-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]-thiophen-2-ylmethyl]-5-(4-methoxyphenyl)pyrrol-1-yl]-difluoroborane
PubChem CID145222984
Molecular FormulaC47H45BF2N2O2S
Molecular Weight750.76 g/mol
Exact Mass750.33
IUPAC Name[3-(4-tert-butylphenyl)-2-[(E)-[3-(4-tert-butylphenyl)-5-(4-methoxyphenyl)pyrrol-2-ylidene]-thiophen-2-ylmethyl]-5-(4-methoxyphenyl)pyrrol-1-yl]-difluoroborane
SMILESCOc1ccc(C2=N/C(=C(/c3cccs3)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/C47H45BF2N2O2S/c1-46(2,3)34-19-11-30(12-20-34)38-28-40(32-15-23-36(53-7)24-16-32)51-44(38)43(42-10-9-27-55-42)45-39(31-13-21-35(22-14-31)47(4,5)6)29-41(52(45)48(49)50)33-17-25-37(54-8)26-18-33/h9-29H,1-8H3/b44-43-
InChIKeyHIVXXQIZTZBAII-HFDYVGAYSA-N
XLogP12.61
TPSA35.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.76
LogP ≤ 512.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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
2-(4-Methoxyphenyl)-6-thiophen-2-yl-4-(trifluoromethyl)pyridine
CID 102491049
2,2-Difluoro-8-(4-methoxyphenyl)-4,6,10,12-tetramethyl-5,11-bis(phenylsulfanyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
CID 139052966
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
[3-(4-tert-butylphenyl)-2-[(Z)-[3-(4-tert-butylphenyl)-5-(4-methoxyphenyl)pyrrol-2-ylidene]-(2-methoxyphenyl)methyl]-5-(4-methoxyphenyl)pyrrol-1-yl]-difluoroborane
CID 58501113
[2-[(Z)-[3,5-bis(4-methoxyphenyl)pyrrol-2-ylidene]-(4-phenylphenyl)methyl]-3,5-bis(4-methoxyphenyl)pyrrol-1-yl]-difluoroborane
CID 59307456
[2-[(Z)-[3,5-bis(4-methoxyphenyl)pyrrol-2-ylidene]-(4-methylphenyl)methyl]-3,5-bis(4-methoxyphenyl)pyrrol-1-yl]-difluoroborane
CID 59307467
[2-[[3,5-Bis(4-methoxyphenyl)pyrrol-2-ylidene]-(4-phenylphenyl)methyl]-3,5-bis(4-methoxyphenyl)pyrrol-1-yl]-difluoroborane
CID 72252532
[2-[[3,5-Bis(4-methoxyphenyl)pyrrol-2-ylidene]-(4-methylphenyl)methyl]-3,5-bis(4-methoxyphenyl)pyrrol-1-yl]-difluoroborane
CID 72252534
[3-(2,4-dimethylphenyl)-2-[(Z)-[3-(2,4-dimethylphenyl)-5-(4-methoxyphenyl)pyrrol-2-ylidene]methyl]-5-(4-methoxyphenyl)pyrrol-1-yl]-difluoroborane
CID 87430190
1-[4-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]phenoxy]propan-2-one
CID 89099630

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]-thiophen-2-ylmethyl]-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]-thiophen-2-ylmethyl]-5-(4-methoxyphenyl)pyrrol-1-yl]-difluoroborane (CID 145222984) is [3-(4-tert-butylphenyl)-2-[(E)-[3-(4-tert-butylphenyl)-5-(4-methoxyphenyl)pyrrol-2-ylidene]-thiophen-2-ylmethyl]-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]-thiophen-2-ylmethyl]-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]-thiophen-2-ylmethyl]-5-(4-methoxyphenyl)pyrrol-1-yl]-difluoroborane is COc1ccc(C2=N/C(=C(/c3cccs3)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]-thiophen-2-ylmethyl]-5-(4-methoxyphenyl)pyrrol-1-yl]-difluoroborane?
The InChIKey is HIVXXQIZTZBAII-HFDYVGAYSA-N. The full InChI is InChI=1S/C47H45BF2N2O2S/c1-46(2,3)34-19-11-30(12-20-34)38-28-40(32-15-23-36(53-7)24-16-32)51-44(38)43(42-10-9-27-55-42)45-39(31-13-21-35(22-14-31)47(4,5)6)29-41(52(45)48(49)50)33-17-25-37(54-8)26-18-33/h9-29H,1-8H3/b44-43-.
What are the key properties of [3-(4-tert-butylphenyl)-2-[(E)-[3-(4-tert-butylphenyl)-5-(4-methoxyphenyl)pyrrol-2-ylidene]-thiophen-2-ylmethyl]-5-(4-methoxyphenyl)pyrrol-1-yl]-difluoroborane?
[3-(4-tert-butylphenyl)-2-[(E)-[3-(4-tert-butylphenyl)-5-(4-methoxyphenyl)pyrrol-2-ylidene]-thiophen-2-ylmethyl]-5-(4-methoxyphenyl)pyrrol-1-yl]-difluoroborane has a molecular weight of 750.76 g/mol, XLogP of 12.61, 9 rotatable bonds, 0 hydrogen bond donors, and 5 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]-thiophen-2-ylmethyl]-5-(4-methoxyphenyl)pyrrol-1-yl]-difluoroborane is sourced from PubChem (CID 145222984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).