[3,5-bis(4-tert-butylphenyl)-2-[(Z)-(4-methoxyphenyl)-[3-(4-methylphenyl)isoindol-1-ylidene]methyl]pyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane

C53H49BF10N2O3 — CID 140728241

IUPAC[3,5-bis(4-tert-butylphenyl)-2-[(Z)-(4-methoxyphenyl)-[3-(4-methylphenyl)isoindol-1-ylidene]methyl]pyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane
SMILESCOc1ccc(/C(=C2/N=C(c3ccc(C)cc3)c3ccccc32)c2c(-c3ccc(C(C)(C)C)cc3)cc(-c3ccc(C(C)(C)C)cc3)n2B(OCC(F)(F)C(F)(F)F)OCC(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C53H49BF10N2O3/c1-32-13-15-36(16-14-32)45-40-11-9-10-12-41(40)46(65-45)44(35-21-27-39(67-8)28-22-35)47-42(33-17-23-37(24-18-33)48(2,3)4)29-43(34-19-25-38(26-20-34)49(5,6)7)66(47)54(68-30-50(55,56)52(59,60)61)69-31-51(57,58)53(62,63)64/h9-29H,30-31H2,1-8H3/b46-44-
InChIKeyOVWZBGRXNYETDY-LRKGMWOTSA-N
MW962.78 g/mol
LogP14.76
Rot. Bonds13

About [3,5-bis(4-tert-butylphenyl)-2-[(Z)-(4-methoxyphenyl)-[3-(4-methylphenyl)isoindol-1-ylidene]methyl]pyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane

[3,5-bis(4-tert-butylphenyl)-2-[(Z)-(4-methoxyphenyl)-[3-(4-methylphenyl)isoindol-1-ylidene]methyl]pyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane (PubChem CID 140728241) has the molecular formula C53H49BF10N2O3 and a molecular weight of 962.78 g/mol. Its IUPAC name is [3,5-bis(4-tert-butylphenyl)-2-[(Z)-(4-methoxyphenyl)-[3-(4-methylphenyl)isoindol-1-ylidene]methyl]pyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane.

Molecular Properties

Compound Name[3,5-bis(4-tert-butylphenyl)-2-[(Z)-(4-methoxyphenyl)-[3-(4-methylphenyl)isoindol-1-ylidene]methyl]pyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane
PubChem CID140728241
Molecular FormulaC53H49BF10N2O3
Molecular Weight962.78 g/mol
Exact Mass962.37
IUPAC Name[3,5-bis(4-tert-butylphenyl)-2-[(Z)-(4-methoxyphenyl)-[3-(4-methylphenyl)isoindol-1-ylidene]methyl]pyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane
SMILESCOc1ccc(/C(=C2/N=C(c3ccc(C)cc3)c3ccccc32)c2c(-c3ccc(C(C)(C)C)cc3)cc(-c3ccc(C(C)(C)C)cc3)n2B(OCC(F)(F)C(F)(F)F)OCC(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C53H49BF10N2O3/c1-32-13-15-36(16-14-32)45-40-11-9-10-12-41(40)46(65-45)44(35-21-27-39(67-8)28-22-35)47-42(33-17-23-37(24-18-33)48(2,3)4)29-43(34-19-25-38(26-20-34)49(5,6)7)66(47)54(68-30-50(55,56)52(59,60)61)69-31-51(57,58)53(62,63)64/h9-29H,30-31H2,1-8H3/b46-44-
InChIKeyOVWZBGRXNYETDY-LRKGMWOTSA-N
XLogP14.76
TPSA44.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500962.78
LogP ≤ 514.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis(4-tert-butylphenyl)-2-[(Z)-(4-methoxyphenyl)-[3-(4-methylphenyl)isoindol-1-ylidene]methyl]pyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane?
The IUPAC name of [3,5-bis(4-tert-butylphenyl)-2-[(Z)-(4-methoxyphenyl)-[3-(4-methylphenyl)isoindol-1-ylidene]methyl]pyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane (CID 140728241) is [3,5-bis(4-tert-butylphenyl)-2-[(Z)-(4-methoxyphenyl)-[3-(4-methylphenyl)isoindol-1-ylidene]methyl]pyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane.
What is the SMILES notation for [3,5-bis(4-tert-butylphenyl)-2-[(Z)-(4-methoxyphenyl)-[3-(4-methylphenyl)isoindol-1-ylidene]methyl]pyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane?
The canonical SMILES for [3,5-bis(4-tert-butylphenyl)-2-[(Z)-(4-methoxyphenyl)-[3-(4-methylphenyl)isoindol-1-ylidene]methyl]pyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane is COc1ccc(/C(=C2/N=C(c3ccc(C)cc3)c3ccccc32)c2c(-c3ccc(C(C)(C)C)cc3)cc(-c3ccc(C(C)(C)C)cc3)n2B(OCC(F)(F)C(F)(F)F)OCC(F)(F)C(F)(F)F)cc1.
What is the InChIKey of [3,5-bis(4-tert-butylphenyl)-2-[(Z)-(4-methoxyphenyl)-[3-(4-methylphenyl)isoindol-1-ylidene]methyl]pyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane?
The InChIKey is OVWZBGRXNYETDY-LRKGMWOTSA-N. The full InChI is InChI=1S/C53H49BF10N2O3/c1-32-13-15-36(16-14-32)45-40-11-9-10-12-41(40)46(65-45)44(35-21-27-39(67-8)28-22-35)47-42(33-17-23-37(24-18-33)48(2,3)4)29-43(34-19-25-38(26-20-34)49(5,6)7)66(47)54(68-30-50(55,56)52(59,60)61)69-31-51(57,58)53(62,63)64/h9-29H,30-31H2,1-8H3/b46-44-.
What are the key properties of [3,5-bis(4-tert-butylphenyl)-2-[(Z)-(4-methoxyphenyl)-[3-(4-methylphenyl)isoindol-1-ylidene]methyl]pyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane?
[3,5-bis(4-tert-butylphenyl)-2-[(Z)-(4-methoxyphenyl)-[3-(4-methylphenyl)isoindol-1-ylidene]methyl]pyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane has a molecular weight of 962.78 g/mol, XLogP of 14.76, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(4-tert-butylphenyl)-2-[(Z)-(4-methoxyphenyl)-[3-(4-methylphenyl)isoindol-1-ylidene]methyl]pyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane is sourced from PubChem (CID 140728241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).