ethyl 7-[2-[4-[(Z)-(1-difluoroboranyl-4-ethyl-3,5-dimethylpyrrol-2-yl)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)methyl]phenyl]-7-(N-phenylanilino)carbazol-9-yl]heptanoate

C56H59BF2N4O2 — CID 102360862

IUPACethyl 7-[2-[4-[(Z)-(1-difluoroboranyl-4-ethyl-3,5-dimethylpyrrol-2-yl)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)methyl]phenyl]-7-(N-phenylanilino)carbazol-9-yl]heptanoate
SMILESCCOC(=O)CCCCCCn1c2cc(-c3ccc(/C(=C4/N=C(C)C(CC)=C4C)c4c(C)c(CC)c(C)n4B(F)F)cc3)ccc2c2ccc(N(c3ccccc3)c3ccccc3)cc21
InChIInChI=1S/C56H59BF2N4O2/c1-8-47-37(4)55(60-39(47)6)54(56-38(5)48(9-2)40(7)63(56)57(58)59)42-28-26-41(27-29-42)43-30-32-49-50-33-31-46(62(44-21-15-13-16-22-44)45-23-17-14-18-24-45)36-52(50)61(51(49)35-43)34-20-12-11-19-25-53(64)65-10-3/h13-18,21-24,26-33,35-36H,8-12,19-20,25,34H2,1-7H3/b55-54-
InChIKeyLRYMKFBOXYGZDG-MBAZFIDOSA-N
MW868.92 g/mol
LogP15.16
Rot. Bonds17

About ethyl 7-[2-[4-[(Z)-(1-difluoroboranyl-4-ethyl-3,5-dimethylpyrrol-2-yl)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)methyl]phenyl]-7-(N-phenylanilino)carbazol-9-yl]heptanoate

ethyl 7-[2-[4-[(Z)-(1-difluoroboranyl-4-ethyl-3,5-dimethylpyrrol-2-yl)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)methyl]phenyl]-7-(N-phenylanilino)carbazol-9-yl]heptanoate (PubChem CID 102360862) has the molecular formula C56H59BF2N4O2 and a molecular weight of 868.92 g/mol. Its IUPAC name is ethyl 7-[2-[4-[(Z)-(1-difluoroboranyl-4-ethyl-3,5-dimethylpyrrol-2-yl)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)methyl]phenyl]-7-(N-phenylanilino)carbazol-9-yl]heptanoate.

Molecular Properties

Compound Nameethyl 7-[2-[4-[(Z)-(1-difluoroboranyl-4-ethyl-3,5-dimethylpyrrol-2-yl)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)methyl]phenyl]-7-(N-phenylanilino)carbazol-9-yl]heptanoate
PubChem CID102360862
Molecular FormulaC56H59BF2N4O2
Molecular Weight868.92 g/mol
Exact Mass868.47
IUPAC Nameethyl 7-[2-[4-[(Z)-(1-difluoroboranyl-4-ethyl-3,5-dimethylpyrrol-2-yl)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)methyl]phenyl]-7-(N-phenylanilino)carbazol-9-yl]heptanoate
SMILESCCOC(=O)CCCCCCn1c2cc(-c3ccc(/C(=C4/N=C(C)C(CC)=C4C)c4c(C)c(CC)c(C)n4B(F)F)cc3)ccc2c2ccc(N(c3ccccc3)c3ccccc3)cc21
InChIInChI=1S/C56H59BF2N4O2/c1-8-47-37(4)55(60-39(47)6)54(56-38(5)48(9-2)40(7)63(56)57(58)59)42-28-26-41(27-29-42)43-30-32-49-50-33-31-46(62(44-21-15-13-16-22-44)45-23-17-14-18-24-45)36-52(50)61(51(49)35-43)34-20-12-11-19-25-53(64)65-10-3/h13-18,21-24,26-33,35-36H,8-12,19-20,25,34H2,1-7H3/b55-54-
InChIKeyLRYMKFBOXYGZDG-MBAZFIDOSA-N
XLogP15.16
TPSA51.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500868.92
LogP ≤ 515.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze ethyl 7-[2-[4-[(Z)-(1-difluoroboranyl-4-ethyl-3,5-dimethylpyrrol-2-yl)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)methyl]phenyl]-7-(N-phenylanilino)carbazol-9-yl]heptanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-[2-[4-[(Z)-(1-difluoroboranyl-4-ethyl-3,5-dimethylpyrrol-2-yl)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)methyl]phenyl]-7-(N-phenylanilino)carbazol-9-yl]heptanoate?
The IUPAC name of ethyl 7-[2-[4-[(Z)-(1-difluoroboranyl-4-ethyl-3,5-dimethylpyrrol-2-yl)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)methyl]phenyl]-7-(N-phenylanilino)carbazol-9-yl]heptanoate (CID 102360862) is ethyl 7-[2-[4-[(Z)-(1-difluoroboranyl-4-ethyl-3,5-dimethylpyrrol-2-yl)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)methyl]phenyl]-7-(N-phenylanilino)carbazol-9-yl]heptanoate.
What is the SMILES notation for ethyl 7-[2-[4-[(Z)-(1-difluoroboranyl-4-ethyl-3,5-dimethylpyrrol-2-yl)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)methyl]phenyl]-7-(N-phenylanilino)carbazol-9-yl]heptanoate?
The canonical SMILES for ethyl 7-[2-[4-[(Z)-(1-difluoroboranyl-4-ethyl-3,5-dimethylpyrrol-2-yl)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)methyl]phenyl]-7-(N-phenylanilino)carbazol-9-yl]heptanoate is CCOC(=O)CCCCCCn1c2cc(-c3ccc(/C(=C4/N=C(C)C(CC)=C4C)c4c(C)c(CC)c(C)n4B(F)F)cc3)ccc2c2ccc(N(c3ccccc3)c3ccccc3)cc21.
What is the InChIKey of ethyl 7-[2-[4-[(Z)-(1-difluoroboranyl-4-ethyl-3,5-dimethylpyrrol-2-yl)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)methyl]phenyl]-7-(N-phenylanilino)carbazol-9-yl]heptanoate?
The InChIKey is LRYMKFBOXYGZDG-MBAZFIDOSA-N. The full InChI is InChI=1S/C56H59BF2N4O2/c1-8-47-37(4)55(60-39(47)6)54(56-38(5)48(9-2)40(7)63(56)57(58)59)42-28-26-41(27-29-42)43-30-32-49-50-33-31-46(62(44-21-15-13-16-22-44)45-23-17-14-18-24-45)36-52(50)61(51(49)35-43)34-20-12-11-19-25-53(64)65-10-3/h13-18,21-24,26-33,35-36H,8-12,19-20,25,34H2,1-7H3/b55-54-.
What are the key properties of ethyl 7-[2-[4-[(Z)-(1-difluoroboranyl-4-ethyl-3,5-dimethylpyrrol-2-yl)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)methyl]phenyl]-7-(N-phenylanilino)carbazol-9-yl]heptanoate?
ethyl 7-[2-[4-[(Z)-(1-difluoroboranyl-4-ethyl-3,5-dimethylpyrrol-2-yl)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)methyl]phenyl]-7-(N-phenylanilino)carbazol-9-yl]heptanoate has a molecular weight of 868.92 g/mol, XLogP of 15.16, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[2-[4-[(Z)-(1-difluoroboranyl-4-ethyl-3,5-dimethylpyrrol-2-yl)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)methyl]phenyl]-7-(N-phenylanilino)carbazol-9-yl]heptanoate is sourced from PubChem (CID 102360862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).