[2-[(Z)-(3,5-dimethylpyrrol-2-ylidene)-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]methyl]-3,5-dimethylpyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane

C57H41BF10N2O2 — CID 140728294

IUPAC[2-[(Z)-(3,5-dimethylpyrrol-2-ylidene)-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]methyl]-3,5-dimethylpyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane
SMILESCC1=CC(C)=N/C1=C(/c1ccc(-c2ccc3c4c(cccc24)-c2c-3c(-c3ccccc3)c3ccccc3c2-c2ccccc2)cc1)c1c(C)cc(C)n1B(OCC(F)(F)C(F)(F)F)OCC(F)(F)C(F)(F)F
InChIInChI=1S/C57H41BF10N2O2/c1-32-28-34(3)69-52(32)48(53-33(2)29-35(4)70(53)58(71-30-54(59,60)56(63,64)65)72-31-55(61,62)57(66,67)68)39-24-22-36(23-25-39)40-26-27-45-49-41(40)20-13-21-44(49)50-46(37-14-7-5-8-15-37)42-18-11-12-19-43(42)47(51(45)50)38-16-9-6-10-17-38/h5-29H,30-31H2,1-4H3/b52-48-
InChIKeyXPUXYTBYLKLLPR-RZPOFSESSA-N
MW986.76 g/mol
LogP16.50
Rot. Bonds12

About [2-[(Z)-(3,5-dimethylpyrrol-2-ylidene)-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]methyl]-3,5-dimethylpyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane

[2-[(Z)-(3,5-dimethylpyrrol-2-ylidene)-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]methyl]-3,5-dimethylpyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane (PubChem CID 140728294) has the molecular formula C57H41BF10N2O2 and a molecular weight of 986.76 g/mol. Its IUPAC name is [2-[(Z)-(3,5-dimethylpyrrol-2-ylidene)-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]methyl]-3,5-dimethylpyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane.

Molecular Properties

Compound Name[2-[(Z)-(3,5-dimethylpyrrol-2-ylidene)-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]methyl]-3,5-dimethylpyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane
PubChem CID140728294
Molecular FormulaC57H41BF10N2O2
Molecular Weight986.76 g/mol
Exact Mass986.31
IUPAC Name[2-[(Z)-(3,5-dimethylpyrrol-2-ylidene)-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]methyl]-3,5-dimethylpyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane
SMILESCC1=CC(C)=N/C1=C(/c1ccc(-c2ccc3c4c(cccc24)-c2c-3c(-c3ccccc3)c3ccccc3c2-c2ccccc2)cc1)c1c(C)cc(C)n1B(OCC(F)(F)C(F)(F)F)OCC(F)(F)C(F)(F)F
InChIInChI=1S/C57H41BF10N2O2/c1-32-28-34(3)69-52(32)48(53-33(2)29-35(4)70(53)58(71-30-54(59,60)56(63,64)65)72-31-55(61,62)57(66,67)68)39-24-22-36(23-25-39)40-26-27-45-49-41(40)20-13-21-44(49)50-46(37-14-7-5-8-15-37)42-18-11-12-19-43(42)47(51(45)50)38-16-9-6-10-17-38/h5-29H,30-31H2,1-4H3/b52-48-
InChIKeyXPUXYTBYLKLLPR-RZPOFSESSA-N
XLogP16.50
TPSA35.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500986.76
LogP ≤ 516.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-dimethylpyrrol-2-ylidene)-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]methyl]-3,5-dimethylpyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane?
The IUPAC name of [2-[(Z)-(3,5-dimethylpyrrol-2-ylidene)-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]methyl]-3,5-dimethylpyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane (CID 140728294) is [2-[(Z)-(3,5-dimethylpyrrol-2-ylidene)-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]methyl]-3,5-dimethylpyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane.
What is the SMILES notation for [2-[(Z)-(3,5-dimethylpyrrol-2-ylidene)-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]methyl]-3,5-dimethylpyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane?
The canonical SMILES for [2-[(Z)-(3,5-dimethylpyrrol-2-ylidene)-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]methyl]-3,5-dimethylpyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane is CC1=CC(C)=N/C1=C(/c1ccc(-c2ccc3c4c(cccc24)-c2c-3c(-c3ccccc3)c3ccccc3c2-c2ccccc2)cc1)c1c(C)cc(C)n1B(OCC(F)(F)C(F)(F)F)OCC(F)(F)C(F)(F)F.
What is the InChIKey of [2-[(Z)-(3,5-dimethylpyrrol-2-ylidene)-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]methyl]-3,5-dimethylpyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane?
The InChIKey is XPUXYTBYLKLLPR-RZPOFSESSA-N. The full InChI is InChI=1S/C57H41BF10N2O2/c1-32-28-34(3)69-52(32)48(53-33(2)29-35(4)70(53)58(71-30-54(59,60)56(63,64)65)72-31-55(61,62)57(66,67)68)39-24-22-36(23-25-39)40-26-27-45-49-41(40)20-13-21-44(49)50-46(37-14-7-5-8-15-37)42-18-11-12-19-43(42)47(51(45)50)38-16-9-6-10-17-38/h5-29H,30-31H2,1-4H3/b52-48-.
What are the key properties of [2-[(Z)-(3,5-dimethylpyrrol-2-ylidene)-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]methyl]-3,5-dimethylpyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane?
[2-[(Z)-(3,5-dimethylpyrrol-2-ylidene)-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]methyl]-3,5-dimethylpyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane has a molecular weight of 986.76 g/mol, XLogP of 16.50, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(Z)-(3,5-dimethylpyrrol-2-ylidene)-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]methyl]-3,5-dimethylpyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane is sourced from PubChem (CID 140728294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).