benzyl 1-difluoroboranyl-5-[(Z)-[4-(2,2-difluoro-2-perylen-3-ylacetyl)oxy-2,6-dimethylphenyl]-(3,5-dimethyl-4-phenylmethoxycarbonylpyrrol-2-ylidene)methyl]-2,4-dimethylpyrrole-3-carboxylate

C59H45BF4N2O6 — CID 155711149

IUPACbenzyl 1-difluoroboranyl-5-[(Z)-[4-(2,2-difluoro-2-perylen-3-ylacetyl)oxy-2,6-dimethylphenyl]-(3,5-dimethyl-4-phenylmethoxycarbonylpyrrol-2-ylidene)methyl]-2,4-dimethylpyrrole-3-carboxylate
SMILESCC1=N/C(=C(/c2c(C)cc(OC(=O)C(F)(F)c3ccc4c5cccc6cccc(c7cccc3c74)c65)cc2C)c2c(C)c(C(=O)OCc3ccccc3)c(C)n2B(F)F)C(C)=C1C(=O)OCc1ccccc1
InChIInChI=1S/C59H45BF4N2O6/c1-32-28-41(72-58(69)59(61,62)47-27-26-45-43-23-14-21-40-20-13-22-42(51(40)43)44-24-15-25-46(47)52(44)45)29-33(2)48(32)53(54-34(3)49(36(5)65-54)56(67)70-30-38-16-9-7-10-17-38)55-35(4)50(37(6)66(55)60(63)64)57(68)71-31-39-18-11-8-12-19-39/h7-29H,30-31H2,1-6H3/b54-53-
InChIKeyAMFVSHPCRLKHKE-QOLNFUTBSA-N
MW964.82 g/mol
LogP13.89
Rot. Bonds12

About benzyl 1-difluoroboranyl-5-[(Z)-[4-(2,2-difluoro-2-perylen-3-ylacetyl)oxy-2,6-dimethylphenyl]-(3,5-dimethyl-4-phenylmethoxycarbonylpyrrol-2-ylidene)methyl]-2,4-dimethylpyrrole-3-carboxylate

benzyl 1-difluoroboranyl-5-[(Z)-[4-(2,2-difluoro-2-perylen-3-ylacetyl)oxy-2,6-dimethylphenyl]-(3,5-dimethyl-4-phenylmethoxycarbonylpyrrol-2-ylidene)methyl]-2,4-dimethylpyrrole-3-carboxylate (PubChem CID 155711149) has the molecular formula C59H45BF4N2O6 and a molecular weight of 964.82 g/mol. Its IUPAC name is benzyl 1-difluoroboranyl-5-[(Z)-[4-(2,2-difluoro-2-perylen-3-ylacetyl)oxy-2,6-dimethylphenyl]-(3,5-dimethyl-4-phenylmethoxycarbonylpyrrol-2-ylidene)methyl]-2,4-dimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Namebenzyl 1-difluoroboranyl-5-[(Z)-[4-(2,2-difluoro-2-perylen-3-ylacetyl)oxy-2,6-dimethylphenyl]-(3,5-dimethyl-4-phenylmethoxycarbonylpyrrol-2-ylidene)methyl]-2,4-dimethylpyrrole-3-carboxylate
PubChem CID155711149
Molecular FormulaC59H45BF4N2O6
Molecular Weight964.82 g/mol
Exact Mass964.33
IUPAC Namebenzyl 1-difluoroboranyl-5-[(Z)-[4-(2,2-difluoro-2-perylen-3-ylacetyl)oxy-2,6-dimethylphenyl]-(3,5-dimethyl-4-phenylmethoxycarbonylpyrrol-2-ylidene)methyl]-2,4-dimethylpyrrole-3-carboxylate
SMILESCC1=N/C(=C(/c2c(C)cc(OC(=O)C(F)(F)c3ccc4c5cccc6cccc(c7cccc3c74)c65)cc2C)c2c(C)c(C(=O)OCc3ccccc3)c(C)n2B(F)F)C(C)=C1C(=O)OCc1ccccc1
InChIInChI=1S/C59H45BF4N2O6/c1-32-28-41(72-58(69)59(61,62)47-27-26-45-43-23-14-21-40-20-13-22-42(51(40)43)44-24-15-25-46(47)52(44)45)29-33(2)48(32)53(54-34(3)49(36(5)65-54)56(67)70-30-38-16-9-7-10-17-38)55-35(4)50(37(6)66(55)60(63)64)57(68)71-31-39-18-11-8-12-19-39/h7-29H,30-31H2,1-6H3/b54-53-
InChIKeyAMFVSHPCRLKHKE-QOLNFUTBSA-N
XLogP13.89
TPSA96.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500964.82
LogP ≤ 513.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl 1-difluoroboranyl-5-[(Z)-[4-(2,2-difluoro-2-perylen-3-ylacetyl)oxy-2,6-dimethylphenyl]-(3,5-dimethyl-4-phenylmethoxycarbonylpyrrol-2-ylidene)methyl]-2,4-dimethylpyrrole-3-carboxylate?
The IUPAC name of benzyl 1-difluoroboranyl-5-[(Z)-[4-(2,2-difluoro-2-perylen-3-ylacetyl)oxy-2,6-dimethylphenyl]-(3,5-dimethyl-4-phenylmethoxycarbonylpyrrol-2-ylidene)methyl]-2,4-dimethylpyrrole-3-carboxylate (CID 155711149) is benzyl 1-difluoroboranyl-5-[(Z)-[4-(2,2-difluoro-2-perylen-3-ylacetyl)oxy-2,6-dimethylphenyl]-(3,5-dimethyl-4-phenylmethoxycarbonylpyrrol-2-ylidene)methyl]-2,4-dimethylpyrrole-3-carboxylate.
What is the SMILES notation for benzyl 1-difluoroboranyl-5-[(Z)-[4-(2,2-difluoro-2-perylen-3-ylacetyl)oxy-2,6-dimethylphenyl]-(3,5-dimethyl-4-phenylmethoxycarbonylpyrrol-2-ylidene)methyl]-2,4-dimethylpyrrole-3-carboxylate?
The canonical SMILES for benzyl 1-difluoroboranyl-5-[(Z)-[4-(2,2-difluoro-2-perylen-3-ylacetyl)oxy-2,6-dimethylphenyl]-(3,5-dimethyl-4-phenylmethoxycarbonylpyrrol-2-ylidene)methyl]-2,4-dimethylpyrrole-3-carboxylate is CC1=N/C(=C(/c2c(C)cc(OC(=O)C(F)(F)c3ccc4c5cccc6cccc(c7cccc3c74)c65)cc2C)c2c(C)c(C(=O)OCc3ccccc3)c(C)n2B(F)F)C(C)=C1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 1-difluoroboranyl-5-[(Z)-[4-(2,2-difluoro-2-perylen-3-ylacetyl)oxy-2,6-dimethylphenyl]-(3,5-dimethyl-4-phenylmethoxycarbonylpyrrol-2-ylidene)methyl]-2,4-dimethylpyrrole-3-carboxylate?
The InChIKey is AMFVSHPCRLKHKE-QOLNFUTBSA-N. The full InChI is InChI=1S/C59H45BF4N2O6/c1-32-28-41(72-58(69)59(61,62)47-27-26-45-43-23-14-21-40-20-13-22-42(51(40)43)44-24-15-25-46(47)52(44)45)29-33(2)48(32)53(54-34(3)49(36(5)65-54)56(67)70-30-38-16-9-7-10-17-38)55-35(4)50(37(6)66(55)60(63)64)57(68)71-31-39-18-11-8-12-19-39/h7-29H,30-31H2,1-6H3/b54-53-.
What are the key properties of benzyl 1-difluoroboranyl-5-[(Z)-[4-(2,2-difluoro-2-perylen-3-ylacetyl)oxy-2,6-dimethylphenyl]-(3,5-dimethyl-4-phenylmethoxycarbonylpyrrol-2-ylidene)methyl]-2,4-dimethylpyrrole-3-carboxylate?
benzyl 1-difluoroboranyl-5-[(Z)-[4-(2,2-difluoro-2-perylen-3-ylacetyl)oxy-2,6-dimethylphenyl]-(3,5-dimethyl-4-phenylmethoxycarbonylpyrrol-2-ylidene)methyl]-2,4-dimethylpyrrole-3-carboxylate has a molecular weight of 964.82 g/mol, XLogP of 13.89, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-difluoroboranyl-5-[(Z)-[4-(2,2-difluoro-2-perylen-3-ylacetyl)oxy-2,6-dimethylphenyl]-(3,5-dimethyl-4-phenylmethoxycarbonylpyrrol-2-ylidene)methyl]-2,4-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 155711149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).