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

C51H37BF10N2O2 — CID 140728268

IUPAC[2-[(Z)-(3,5-dimethylpyrrol-2-ylidene)-(7,12-diphenylbenzo[k]fluoranthen-3-yl)methyl]-3,5-dimethylpyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane
SMILESCC1=CC(C)=N/C1=C(/c1ccc2c3c(cccc13)-c1c-2c(-c2ccccc2)c2ccccc2c1-c1ccccc1)c1c(C)cc(C)n1B(OCC(F)(F)C(F)(F)F)OCC(F)(F)C(F)(F)F
InChIInChI=1S/C51H37BF10N2O2/c1-28-24-30(3)63-46(28)45(47-29(2)25-31(4)64(47)52(65-26-48(53,54)50(57,58)59)66-27-49(55,56)51(60,61)62)37-22-23-39-42-36(37)20-13-21-38(42)43-40(32-14-7-5-8-15-32)34-18-11-12-19-35(34)41(44(39)43)33-16-9-6-10-17-33/h5-25H,26-27H2,1-4H3/b46-45-
InChIKeyQFVAETOBQJQAGV-KZXRXFMCSA-N
MW910.66 g/mol
LogP14.83
Rot. Bonds11

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

[2-[(Z)-(3,5-dimethylpyrrol-2-ylidene)-(7,12-diphenylbenzo[k]fluoranthen-3-yl)methyl]-3,5-dimethylpyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane (PubChem CID 140728268) has the molecular formula C51H37BF10N2O2 and a molecular weight of 910.66 g/mol. Its IUPAC name is [2-[(Z)-(3,5-dimethylpyrrol-2-ylidene)-(7,12-diphenylbenzo[k]fluoranthen-3-yl)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)-(7,12-diphenylbenzo[k]fluoranthen-3-yl)methyl]-3,5-dimethylpyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane
PubChem CID140728268
Molecular FormulaC51H37BF10N2O2
Molecular Weight910.66 g/mol
Exact Mass910.28
IUPAC Name[2-[(Z)-(3,5-dimethylpyrrol-2-ylidene)-(7,12-diphenylbenzo[k]fluoranthen-3-yl)methyl]-3,5-dimethylpyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane
SMILESCC1=CC(C)=N/C1=C(/c1ccc2c3c(cccc13)-c1c-2c(-c2ccccc2)c2ccccc2c1-c1ccccc1)c1c(C)cc(C)n1B(OCC(F)(F)C(F)(F)F)OCC(F)(F)C(F)(F)F
InChIInChI=1S/C51H37BF10N2O2/c1-28-24-30(3)63-46(28)45(47-29(2)25-31(4)64(47)52(65-26-48(53,54)50(57,58)59)66-27-49(55,56)51(60,61)62)37-22-23-39-42-36(37)20-13-21-38(42)43-40(32-14-7-5-8-15-32)34-18-11-12-19-35(34)41(44(39)43)33-16-9-6-10-17-33/h5-25H,26-27H2,1-4H3/b46-45-
InChIKeyQFVAETOBQJQAGV-KZXRXFMCSA-N
XLogP14.83
TPSA35.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500910.66
LogP ≤ 514.83
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)-(7,12-diphenylbenzo[k]fluoranthen-3-yl)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)-(7,12-diphenylbenzo[k]fluoranthen-3-yl)methyl]-3,5-dimethylpyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane (CID 140728268) is [2-[(Z)-(3,5-dimethylpyrrol-2-ylidene)-(7,12-diphenylbenzo[k]fluoranthen-3-yl)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)-(7,12-diphenylbenzo[k]fluoranthen-3-yl)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)-(7,12-diphenylbenzo[k]fluoranthen-3-yl)methyl]-3,5-dimethylpyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane is CC1=CC(C)=N/C1=C(/c1ccc2c3c(cccc13)-c1c-2c(-c2ccccc2)c2ccccc2c1-c1ccccc1)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)-(7,12-diphenylbenzo[k]fluoranthen-3-yl)methyl]-3,5-dimethylpyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane?
The InChIKey is QFVAETOBQJQAGV-KZXRXFMCSA-N. The full InChI is InChI=1S/C51H37BF10N2O2/c1-28-24-30(3)63-46(28)45(47-29(2)25-31(4)64(47)52(65-26-48(53,54)50(57,58)59)66-27-49(55,56)51(60,61)62)37-22-23-39-42-36(37)20-13-21-38(42)43-40(32-14-7-5-8-15-32)34-18-11-12-19-35(34)41(44(39)43)33-16-9-6-10-17-33/h5-25H,26-27H2,1-4H3/b46-45-.
What are the key properties of [2-[(Z)-(3,5-dimethylpyrrol-2-ylidene)-(7,12-diphenylbenzo[k]fluoranthen-3-yl)methyl]-3,5-dimethylpyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane?
[2-[(Z)-(3,5-dimethylpyrrol-2-ylidene)-(7,12-diphenylbenzo[k]fluoranthen-3-yl)methyl]-3,5-dimethylpyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane has a molecular weight of 910.66 g/mol, XLogP of 14.83, 11 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)-(7,12-diphenylbenzo[k]fluoranthen-3-yl)methyl]-3,5-dimethylpyrrol-1-yl]-bis(2,2,3,3,3-pentafluoropropoxy)borane is sourced from PubChem (CID 140728268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).