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

C47H37BF10N2O3 — CID 140728238

IUPAC[3-(2,4-dimethylphenyl)-5-(4-methoxyphenyl)-2-[(Z)-[3-(4-methylphenyl)isoindol-1-ylidene]-phenylmethyl]pyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane
SMILESCOc1ccc(-c2cc(-c3ccc(C)cc3C)c(/C(=C3\N=C(c4ccc(C)cc4)c4ccccc43)c3ccccc3)n2B(OCC(F)(F)C(F)(F)F)OCC(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C47H37BF10N2O3/c1-28-14-17-33(18-15-28)41-36-12-8-9-13-37(36)42(59-41)40(32-10-6-5-7-11-32)43-38(35-23-16-29(2)24-30(35)3)25-39(31-19-21-34(61-4)22-20-31)60(43)48(62-26-44(49,50)46(53,54)55)63-27-45(51,52)47(56,57)58/h5-25H,26-27H2,1-4H3/b42-40-
InChIKeyUCIZITQZAMWKIW-GTXLIONYSA-N
MW878.62 g/mol
LogP12.78
Rot. Bonds13

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

[3-(2,4-dimethylphenyl)-5-(4-methoxyphenyl)-2-[(Z)-[3-(4-methylphenyl)isoindol-1-ylidene]-phenylmethyl]pyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane (PubChem CID 140728238) has the molecular formula C47H37BF10N2O3 and a molecular weight of 878.62 g/mol. Its IUPAC name is [3-(2,4-dimethylphenyl)-5-(4-methoxyphenyl)-2-[(Z)-[3-(4-methylphenyl)isoindol-1-ylidene]-phenylmethyl]pyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane.

Molecular Properties

Compound Name[3-(2,4-dimethylphenyl)-5-(4-methoxyphenyl)-2-[(Z)-[3-(4-methylphenyl)isoindol-1-ylidene]-phenylmethyl]pyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane
PubChem CID140728238
Molecular FormulaC47H37BF10N2O3
Molecular Weight878.62 g/mol
Exact Mass878.27
IUPAC Name[3-(2,4-dimethylphenyl)-5-(4-methoxyphenyl)-2-[(Z)-[3-(4-methylphenyl)isoindol-1-ylidene]-phenylmethyl]pyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane
SMILESCOc1ccc(-c2cc(-c3ccc(C)cc3C)c(/C(=C3\N=C(c4ccc(C)cc4)c4ccccc43)c3ccccc3)n2B(OCC(F)(F)C(F)(F)F)OCC(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C47H37BF10N2O3/c1-28-14-17-33(18-15-28)41-36-12-8-9-13-37(36)42(59-41)40(32-10-6-5-7-11-32)43-38(35-23-16-29(2)24-30(35)3)25-39(31-19-21-34(61-4)22-20-31)60(43)48(62-26-44(49,50)46(53,54)55)63-27-45(51,52)47(56,57)58/h5-25H,26-27H2,1-4H3/b42-40-
InChIKeyUCIZITQZAMWKIW-GTXLIONYSA-N
XLogP12.78
TPSA44.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500878.62
LogP ≤ 512.78
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-(2,4-dimethylphenyl)-5-(4-methoxyphenyl)-2-[(Z)-[3-(4-methylphenyl)isoindol-1-ylidene]-phenylmethyl]pyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane?
The IUPAC name of [3-(2,4-dimethylphenyl)-5-(4-methoxyphenyl)-2-[(Z)-[3-(4-methylphenyl)isoindol-1-ylidene]-phenylmethyl]pyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane (CID 140728238) is [3-(2,4-dimethylphenyl)-5-(4-methoxyphenyl)-2-[(Z)-[3-(4-methylphenyl)isoindol-1-ylidene]-phenylmethyl]pyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane.
What is the SMILES notation for [3-(2,4-dimethylphenyl)-5-(4-methoxyphenyl)-2-[(Z)-[3-(4-methylphenyl)isoindol-1-ylidene]-phenylmethyl]pyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane?
The canonical SMILES for [3-(2,4-dimethylphenyl)-5-(4-methoxyphenyl)-2-[(Z)-[3-(4-methylphenyl)isoindol-1-ylidene]-phenylmethyl]pyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane is COc1ccc(-c2cc(-c3ccc(C)cc3C)c(/C(=C3\N=C(c4ccc(C)cc4)c4ccccc43)c3ccccc3)n2B(OCC(F)(F)C(F)(F)F)OCC(F)(F)C(F)(F)F)cc1.
What is the InChIKey of [3-(2,4-dimethylphenyl)-5-(4-methoxyphenyl)-2-[(Z)-[3-(4-methylphenyl)isoindol-1-ylidene]-phenylmethyl]pyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane?
The InChIKey is UCIZITQZAMWKIW-GTXLIONYSA-N. The full InChI is InChI=1S/C47H37BF10N2O3/c1-28-14-17-33(18-15-28)41-36-12-8-9-13-37(36)42(59-41)40(32-10-6-5-7-11-32)43-38(35-23-16-29(2)24-30(35)3)25-39(31-19-21-34(61-4)22-20-31)60(43)48(62-26-44(49,50)46(53,54)55)63-27-45(51,52)47(56,57)58/h5-25H,26-27H2,1-4H3/b42-40-.
What are the key properties of [3-(2,4-dimethylphenyl)-5-(4-methoxyphenyl)-2-[(Z)-[3-(4-methylphenyl)isoindol-1-ylidene]-phenylmethyl]pyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane?
[3-(2,4-dimethylphenyl)-5-(4-methoxyphenyl)-2-[(Z)-[3-(4-methylphenyl)isoindol-1-ylidene]-phenylmethyl]pyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane has a molecular weight of 878.62 g/mol, XLogP of 12.78, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,4-dimethylphenyl)-5-(4-methoxyphenyl)-2-[(Z)-[3-(4-methylphenyl)isoindol-1-ylidene]-phenylmethyl]pyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane is sourced from PubChem (CID 140728238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).