[2-[(Z)-(3,5-diphenylpyrrol-2-ylidene)-(2-methoxyphenyl)methyl]-3,5-diphenylpyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane

C46H33BF10N2O3 — CID 140728235

IUPAC[2-[(Z)-(3,5-diphenylpyrrol-2-ylidene)-(2-methoxyphenyl)methyl]-3,5-diphenylpyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane
SMILESCOc1ccccc1/C(=C1/N=C(c2ccccc2)C=C1c1ccccc1)c1c(-c2ccccc2)cc(-c2ccccc2)n1B(OCC(F)(F)C(F)(F)F)OCC(F)(F)C(F)(F)F
InChIInChI=1S/C46H33BF10N2O3/c1-60-39-25-15-14-24-34(39)40(41-35(30-16-6-2-7-17-30)26-37(58-41)32-20-10-4-11-21-32)42-36(31-18-8-3-9-19-31)27-38(33-22-12-5-13-23-33)59(42)47(61-28-43(48,49)45(52,53)54)62-29-44(50,51)46(55,56)57/h2-27H,28-29H2,1H3/b41-40-
InChIKeyDLJORGNHUXNRGN-NSJNLYRLSA-N
MW862.57 g/mol
LogP12.44
Rot. Bonds14

About [2-[(Z)-(3,5-diphenylpyrrol-2-ylidene)-(2-methoxyphenyl)methyl]-3,5-diphenylpyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane

[2-[(Z)-(3,5-diphenylpyrrol-2-ylidene)-(2-methoxyphenyl)methyl]-3,5-diphenylpyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane (PubChem CID 140728235) has the molecular formula C46H33BF10N2O3 and a molecular weight of 862.57 g/mol. Its IUPAC name is [2-[(Z)-(3,5-diphenylpyrrol-2-ylidene)-(2-methoxyphenyl)methyl]-3,5-diphenylpyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane.

Molecular Properties

Compound Name[2-[(Z)-(3,5-diphenylpyrrol-2-ylidene)-(2-methoxyphenyl)methyl]-3,5-diphenylpyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane
PubChem CID140728235
Molecular FormulaC46H33BF10N2O3
Molecular Weight862.57 g/mol
Exact Mass862.24
IUPAC Name[2-[(Z)-(3,5-diphenylpyrrol-2-ylidene)-(2-methoxyphenyl)methyl]-3,5-diphenylpyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane
SMILESCOc1ccccc1/C(=C1/N=C(c2ccccc2)C=C1c1ccccc1)c1c(-c2ccccc2)cc(-c2ccccc2)n1B(OCC(F)(F)C(F)(F)F)OCC(F)(F)C(F)(F)F
InChIInChI=1S/C46H33BF10N2O3/c1-60-39-25-15-14-24-34(39)40(41-35(30-16-6-2-7-17-30)26-37(58-41)32-20-10-4-11-21-32)42-36(31-18-8-3-9-19-31)27-38(33-22-12-5-13-23-33)59(42)47(61-28-43(48,49)45(52,53)54)62-29-44(50,51)46(55,56)57/h2-27H,28-29H2,1H3/b41-40-
InChIKeyDLJORGNHUXNRGN-NSJNLYRLSA-N
XLogP12.44
TPSA44.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500862.57
LogP ≤ 512.44
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'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(Z)-(3,5-diphenylpyrrol-2-ylidene)-(2-methoxyphenyl)methyl]-3,5-diphenylpyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane?
The IUPAC name of [2-[(Z)-(3,5-diphenylpyrrol-2-ylidene)-(2-methoxyphenyl)methyl]-3,5-diphenylpyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane (CID 140728235) is [2-[(Z)-(3,5-diphenylpyrrol-2-ylidene)-(2-methoxyphenyl)methyl]-3,5-diphenylpyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane.
What is the SMILES notation for [2-[(Z)-(3,5-diphenylpyrrol-2-ylidene)-(2-methoxyphenyl)methyl]-3,5-diphenylpyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane?
The canonical SMILES for [2-[(Z)-(3,5-diphenylpyrrol-2-ylidene)-(2-methoxyphenyl)methyl]-3,5-diphenylpyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane is COc1ccccc1/C(=C1/N=C(c2ccccc2)C=C1c1ccccc1)c1c(-c2ccccc2)cc(-c2ccccc2)n1B(OCC(F)(F)C(F)(F)F)OCC(F)(F)C(F)(F)F.
What is the InChIKey of [2-[(Z)-(3,5-diphenylpyrrol-2-ylidene)-(2-methoxyphenyl)methyl]-3,5-diphenylpyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane?
The InChIKey is DLJORGNHUXNRGN-NSJNLYRLSA-N. The full InChI is InChI=1S/C46H33BF10N2O3/c1-60-39-25-15-14-24-34(39)40(41-35(30-16-6-2-7-17-30)26-37(58-41)32-20-10-4-11-21-32)42-36(31-18-8-3-9-19-31)27-38(33-22-12-5-13-23-33)59(42)47(61-28-43(48,49)45(52,53)54)62-29-44(50,51)46(55,56)57/h2-27H,28-29H2,1H3/b41-40-.
What are the key properties of [2-[(Z)-(3,5-diphenylpyrrol-2-ylidene)-(2-methoxyphenyl)methyl]-3,5-diphenylpyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane?
[2-[(Z)-(3,5-diphenylpyrrol-2-ylidene)-(2-methoxyphenyl)methyl]-3,5-diphenylpyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane has a molecular weight of 862.57 g/mol, XLogP of 12.44, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(Z)-(3,5-diphenylpyrrol-2-ylidene)-(2-methoxyphenyl)methyl]-3,5-diphenylpyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane is sourced from PubChem (CID 140728235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).