4-(4-perylen-3-ylbutanoyloxy)butyl 1-difluoroboranyl-5-[(Z)-[3,5-dimethyl-4-[4-(4-perylen-3-ylbutanoyloxy)butoxycarbonyl]pyrrol-2-ylidene]-(2,6-dimethylphenyl)methyl]-2,4-dimethylpyrrole-3-carboxylate

C79H71BF2N2O8 — CID 174020674

IUPAC4-(4-perylen-3-ylbutanoyloxy)butyl 1-difluoroboranyl-5-[(Z)-[3,5-dimethyl-4-[4-(4-perylen-3-ylbutanoyloxy)butoxycarbonyl]pyrrol-2-ylidene]-(2,6-dimethylphenyl)methyl]-2,4-dimethylpyrrole-3-carboxylate
SMILESCC1=N/C(=C(/c2c(C)cccc2C)c2c(C)c(C(=O)OCCCCOC(=O)CCCc3ccc4c5cccc6cccc(c7cccc3c74)c65)c(C)n2B(F)F)C(C)=C1C(=O)OCCCCOC(=O)CCCc1ccc2c3cccc4cccc(c5cccc1c52)c43
InChIInChI=1S/C79H71BF2N2O8/c1-46-20-11-21-47(2)68(46)75(76-48(3)69(50(5)83-76)78(87)91-44-9-7-42-89-66(85)36-16-22-52-38-40-64-60-32-14-26-54-24-12-30-58(71(54)60)62-34-18-28-56(52)73(62)64)77-49(4)70(51(6)84(77)80(81)82)79(88)92-45-10-8-43-90-67(86)37-17-23-53-39-41-65-61-33-15-27-55-25-13-31-59(72(55)61)63-35-19-29-57(53)74(63)65/h11-15,18-21,24-35,38-41H,7-10,16-17,22-23,36-37,42-45H2,1-6H3/b76-75-
InChIKeyFQDPOTFMGAIAHV-HBZTYOSISA-N
MW1225.25 g/mol
LogP18.54
Rot. Bonds23

About 4-(4-perylen-3-ylbutanoyloxy)butyl 1-difluoroboranyl-5-[(Z)-[3,5-dimethyl-4-[4-(4-perylen-3-ylbutanoyloxy)butoxycarbonyl]pyrrol-2-ylidene]-(2,6-dimethylphenyl)methyl]-2,4-dimethylpyrrole-3-carboxylate

4-(4-perylen-3-ylbutanoyloxy)butyl 1-difluoroboranyl-5-[(Z)-[3,5-dimethyl-4-[4-(4-perylen-3-ylbutanoyloxy)butoxycarbonyl]pyrrol-2-ylidene]-(2,6-dimethylphenyl)methyl]-2,4-dimethylpyrrole-3-carboxylate (PubChem CID 174020674) has the molecular formula C79H71BF2N2O8 and a molecular weight of 1225.25 g/mol. Its IUPAC name is 4-(4-perylen-3-ylbutanoyloxy)butyl 1-difluoroboranyl-5-[(Z)-[3,5-dimethyl-4-[4-(4-perylen-3-ylbutanoyloxy)butoxycarbonyl]pyrrol-2-ylidene]-(2,6-dimethylphenyl)methyl]-2,4-dimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Name4-(4-perylen-3-ylbutanoyloxy)butyl 1-difluoroboranyl-5-[(Z)-[3,5-dimethyl-4-[4-(4-perylen-3-ylbutanoyloxy)butoxycarbonyl]pyrrol-2-ylidene]-(2,6-dimethylphenyl)methyl]-2,4-dimethylpyrrole-3-carboxylate
PubChem CID174020674
Molecular FormulaC79H71BF2N2O8
Molecular Weight1225.25 g/mol
Exact Mass1224.53
IUPAC Name4-(4-perylen-3-ylbutanoyloxy)butyl 1-difluoroboranyl-5-[(Z)-[3,5-dimethyl-4-[4-(4-perylen-3-ylbutanoyloxy)butoxycarbonyl]pyrrol-2-ylidene]-(2,6-dimethylphenyl)methyl]-2,4-dimethylpyrrole-3-carboxylate
SMILESCC1=N/C(=C(/c2c(C)cccc2C)c2c(C)c(C(=O)OCCCCOC(=O)CCCc3ccc4c5cccc6cccc(c7cccc3c74)c65)c(C)n2B(F)F)C(C)=C1C(=O)OCCCCOC(=O)CCCc1ccc2c3cccc4cccc(c5cccc1c52)c43
InChIInChI=1S/C79H71BF2N2O8/c1-46-20-11-21-47(2)68(46)75(76-48(3)69(50(5)83-76)78(87)91-44-9-7-42-89-66(85)36-16-22-52-38-40-64-60-32-14-26-54-24-12-30-58(71(54)60)62-34-18-28-56(52)73(62)64)77-49(4)70(51(6)84(77)80(81)82)79(88)92-45-10-8-43-90-67(86)37-17-23-53-39-41-65-61-33-15-27-55-25-13-31-59(72(55)61)63-35-19-29-57(53)74(63)65/h11-15,18-21,24-35,38-41H,7-10,16-17,22-23,36-37,42-45H2,1-6H3/b76-75-
InChIKeyFQDPOTFMGAIAHV-HBZTYOSISA-N
XLogP18.54
TPSA122.49 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001225.25
LogP ≤ 518.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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 4-(4-perylen-3-ylbutanoyloxy)butyl 1-difluoroboranyl-5-[(Z)-[3,5-dimethyl-4-[4-(4-perylen-3-ylbutanoyloxy)butoxycarbonyl]pyrrol-2-ylidene]-(2,6-dimethylphenyl)methyl]-2,4-dimethylpyrrole-3-carboxylate?
The IUPAC name of 4-(4-perylen-3-ylbutanoyloxy)butyl 1-difluoroboranyl-5-[(Z)-[3,5-dimethyl-4-[4-(4-perylen-3-ylbutanoyloxy)butoxycarbonyl]pyrrol-2-ylidene]-(2,6-dimethylphenyl)methyl]-2,4-dimethylpyrrole-3-carboxylate (CID 174020674) is 4-(4-perylen-3-ylbutanoyloxy)butyl 1-difluoroboranyl-5-[(Z)-[3,5-dimethyl-4-[4-(4-perylen-3-ylbutanoyloxy)butoxycarbonyl]pyrrol-2-ylidene]-(2,6-dimethylphenyl)methyl]-2,4-dimethylpyrrole-3-carboxylate.
What is the SMILES notation for 4-(4-perylen-3-ylbutanoyloxy)butyl 1-difluoroboranyl-5-[(Z)-[3,5-dimethyl-4-[4-(4-perylen-3-ylbutanoyloxy)butoxycarbonyl]pyrrol-2-ylidene]-(2,6-dimethylphenyl)methyl]-2,4-dimethylpyrrole-3-carboxylate?
The canonical SMILES for 4-(4-perylen-3-ylbutanoyloxy)butyl 1-difluoroboranyl-5-[(Z)-[3,5-dimethyl-4-[4-(4-perylen-3-ylbutanoyloxy)butoxycarbonyl]pyrrol-2-ylidene]-(2,6-dimethylphenyl)methyl]-2,4-dimethylpyrrole-3-carboxylate is CC1=N/C(=C(/c2c(C)cccc2C)c2c(C)c(C(=O)OCCCCOC(=O)CCCc3ccc4c5cccc6cccc(c7cccc3c74)c65)c(C)n2B(F)F)C(C)=C1C(=O)OCCCCOC(=O)CCCc1ccc2c3cccc4cccc(c5cccc1c52)c43.
What is the InChIKey of 4-(4-perylen-3-ylbutanoyloxy)butyl 1-difluoroboranyl-5-[(Z)-[3,5-dimethyl-4-[4-(4-perylen-3-ylbutanoyloxy)butoxycarbonyl]pyrrol-2-ylidene]-(2,6-dimethylphenyl)methyl]-2,4-dimethylpyrrole-3-carboxylate?
The InChIKey is FQDPOTFMGAIAHV-HBZTYOSISA-N. The full InChI is InChI=1S/C79H71BF2N2O8/c1-46-20-11-21-47(2)68(46)75(76-48(3)69(50(5)83-76)78(87)91-44-9-7-42-89-66(85)36-16-22-52-38-40-64-60-32-14-26-54-24-12-30-58(71(54)60)62-34-18-28-56(52)73(62)64)77-49(4)70(51(6)84(77)80(81)82)79(88)92-45-10-8-43-90-67(86)37-17-23-53-39-41-65-61-33-15-27-55-25-13-31-59(72(55)61)63-35-19-29-57(53)74(63)65/h11-15,18-21,24-35,38-41H,7-10,16-17,22-23,36-37,42-45H2,1-6H3/b76-75-.
What are the key properties of 4-(4-perylen-3-ylbutanoyloxy)butyl 1-difluoroboranyl-5-[(Z)-[3,5-dimethyl-4-[4-(4-perylen-3-ylbutanoyloxy)butoxycarbonyl]pyrrol-2-ylidene]-(2,6-dimethylphenyl)methyl]-2,4-dimethylpyrrole-3-carboxylate?
4-(4-perylen-3-ylbutanoyloxy)butyl 1-difluoroboranyl-5-[(Z)-[3,5-dimethyl-4-[4-(4-perylen-3-ylbutanoyloxy)butoxycarbonyl]pyrrol-2-ylidene]-(2,6-dimethylphenyl)methyl]-2,4-dimethylpyrrole-3-carboxylate has a molecular weight of 1225.25 g/mol, XLogP of 18.54, 23 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-perylen-3-ylbutanoyloxy)butyl 1-difluoroboranyl-5-[(Z)-[3,5-dimethyl-4-[4-(4-perylen-3-ylbutanoyloxy)butoxycarbonyl]pyrrol-2-ylidene]-(2,6-dimethylphenyl)methyl]-2,4-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 174020674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).