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

C40H31BF10N2O4 — CID 140728283

IUPAC[3,5-bis(4-methoxyphenyl)-2-[(Z)-[3-(4-methylphenyl)isoindol-1-ylidene]methyl]pyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane
SMILESCOc1ccc(-c2cc(-c3ccc(OC)cc3)n(B(OCC(F)(F)C(F)(F)F)OCC(F)(F)C(F)(F)F)c2/C=C2\N=C(c3ccc(C)cc3)c3ccccc32)cc1
InChIInChI=1S/C40H31BF10N2O4/c1-24-8-10-27(11-9-24)36-31-7-5-4-6-30(31)33(52-36)21-35-32(25-12-16-28(54-2)17-13-25)20-34(26-14-18-29(55-3)19-15-26)53(35)41(56-22-37(42,43)39(46,47)48)57-23-38(44,45)40(49,50)51/h4-21H,22-23H2,1-3H3/b33-21-
InChIKeyCWJLNLATWLKLHK-HWIUFGAZSA-N
MW804.49 g/mol
LogP10.76
Rot. Bonds13

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

[3,5-bis(4-methoxyphenyl)-2-[(Z)-[3-(4-methylphenyl)isoindol-1-ylidene]methyl]pyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane (PubChem CID 140728283) has the molecular formula C40H31BF10N2O4 and a molecular weight of 804.49 g/mol. Its IUPAC name is [3,5-bis(4-methoxyphenyl)-2-[(Z)-[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-methoxyphenyl)-2-[(Z)-[3-(4-methylphenyl)isoindol-1-ylidene]methyl]pyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane
PubChem CID140728283
Molecular FormulaC40H31BF10N2O4
Molecular Weight804.49 g/mol
Exact Mass804.22
IUPAC Name[3,5-bis(4-methoxyphenyl)-2-[(Z)-[3-(4-methylphenyl)isoindol-1-ylidene]methyl]pyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane
SMILESCOc1ccc(-c2cc(-c3ccc(OC)cc3)n(B(OCC(F)(F)C(F)(F)F)OCC(F)(F)C(F)(F)F)c2/C=C2\N=C(c3ccc(C)cc3)c3ccccc32)cc1
InChIInChI=1S/C40H31BF10N2O4/c1-24-8-10-27(11-9-24)36-31-7-5-4-6-30(31)33(52-36)21-35-32(25-12-16-28(54-2)17-13-25)20-34(26-14-18-29(55-3)19-15-26)53(35)41(56-22-37(42,43)39(46,47)48)57-23-38(44,45)40(49,50)51/h4-21H,22-23H2,1-3H3/b33-21-
InChIKeyCWJLNLATWLKLHK-HWIUFGAZSA-N
XLogP10.76
TPSA54.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.49
LogP ≤ 510.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis(4-methoxyphenyl)-2-[(Z)-[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-methoxyphenyl)-2-[(Z)-[3-(4-methylphenyl)isoindol-1-ylidene]methyl]pyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane (CID 140728283) is [3,5-bis(4-methoxyphenyl)-2-[(Z)-[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-methoxyphenyl)-2-[(Z)-[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-methoxyphenyl)-2-[(Z)-[3-(4-methylphenyl)isoindol-1-ylidene]methyl]pyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane is COc1ccc(-c2cc(-c3ccc(OC)cc3)n(B(OCC(F)(F)C(F)(F)F)OCC(F)(F)C(F)(F)F)c2/C=C2\N=C(c3ccc(C)cc3)c3ccccc32)cc1.
What is the InChIKey of [3,5-bis(4-methoxyphenyl)-2-[(Z)-[3-(4-methylphenyl)isoindol-1-ylidene]methyl]pyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane?
The InChIKey is CWJLNLATWLKLHK-HWIUFGAZSA-N. The full InChI is InChI=1S/C40H31BF10N2O4/c1-24-8-10-27(11-9-24)36-31-7-5-4-6-30(31)33(52-36)21-35-32(25-12-16-28(54-2)17-13-25)20-34(26-14-18-29(55-3)19-15-26)53(35)41(56-22-37(42,43)39(46,47)48)57-23-38(44,45)40(49,50)51/h4-21H,22-23H2,1-3H3/b33-21-.
What are the key properties of [3,5-bis(4-methoxyphenyl)-2-[(Z)-[3-(4-methylphenyl)isoindol-1-ylidene]methyl]pyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane?
[3,5-bis(4-methoxyphenyl)-2-[(Z)-[3-(4-methylphenyl)isoindol-1-ylidene]methyl]pyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane has a molecular weight of 804.49 g/mol, XLogP of 10.76, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(4-methoxyphenyl)-2-[(Z)-[3-(4-methylphenyl)isoindol-1-ylidene]methyl]pyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane is sourced from PubChem (CID 140728283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).