(Z)-3-difluoroboranyloxy-3-[5-(3-octoxyphenyl)-1H-pyrrol-2-yl]-1-[5-[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-1H-pyrrol-2-yl]prop-2-en-1-one

C52H75BF2N2O15 — CID 101478727

IUPAC(Z)-3-difluoroboranyloxy-3-[5-(3-octoxyphenyl)-1H-pyrrol-2-yl]-1-[5-[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-1H-pyrrol-2-yl]prop-2-en-1-one
SMILESCCCCCCCCOc1cccc(-c2ccc(/C(=C/C(=O)c3ccc(-c4cc(OCCOCCOCCOC)c(OCCOCCOCCOC)c(OCCOCCOCCOC)c4)[nH]3)OB(F)F)[nH]2)c1
InChIInChI=1S/C52H75BF2N2O15/c1-5-6-7-8-9-10-18-68-43-13-11-12-41(37-43)44-15-17-47(57-44)49(72-53(54)55)40-48(58)46-16-14-45(56-46)42-38-50(69-34-31-65-28-25-62-22-19-59-2)52(71-36-33-67-30-27-64-24-21-61-4)51(39-42)70-35-32-66-29-26-63-23-20-60-3/h11-17,37-40,56-57H,5-10,18-36H2,1-4H3/b49-40-
InChIKeyXEQPQYXWTWXLQQ-DNUFVLOFSA-N
MW1016.98 g/mol
LogP8.76
Rot. Bonds45

About (Z)-3-difluoroboranyloxy-3-[5-(3-octoxyphenyl)-1H-pyrrol-2-yl]-1-[5-[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-1H-pyrrol-2-yl]prop-2-en-1-one

(Z)-3-difluoroboranyloxy-3-[5-(3-octoxyphenyl)-1H-pyrrol-2-yl]-1-[5-[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-1H-pyrrol-2-yl]prop-2-en-1-one (PubChem CID 101478727) has the molecular formula C52H75BF2N2O15 and a molecular weight of 1016.98 g/mol. Its IUPAC name is (Z)-3-difluoroboranyloxy-3-[5-(3-octoxyphenyl)-1H-pyrrol-2-yl]-1-[5-[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-1H-pyrrol-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-difluoroboranyloxy-3-[5-(3-octoxyphenyl)-1H-pyrrol-2-yl]-1-[5-[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-1H-pyrrol-2-yl]prop-2-en-1-one
PubChem CID101478727
Molecular FormulaC52H75BF2N2O15
Molecular Weight1016.98 g/mol
Exact Mass1016.52
IUPAC Name(Z)-3-difluoroboranyloxy-3-[5-(3-octoxyphenyl)-1H-pyrrol-2-yl]-1-[5-[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-1H-pyrrol-2-yl]prop-2-en-1-one
SMILESCCCCCCCCOc1cccc(-c2ccc(/C(=C/C(=O)c3ccc(-c4cc(OCCOCCOCCOC)c(OCCOCCOCCOC)c(OCCOCCOCCOC)c4)[nH]3)OB(F)F)[nH]2)c1
InChIInChI=1S/C52H75BF2N2O15/c1-5-6-7-8-9-10-18-68-43-13-11-12-41(37-43)44-15-17-47(57-44)49(72-53(54)55)40-48(58)46-16-14-45(56-46)42-38-50(69-34-31-65-28-25-62-22-19-59-2)52(71-36-33-67-30-27-64-24-21-61-4)51(39-42)70-35-32-66-29-26-63-23-20-60-3/h11-17,37-40,56-57H,5-10,18-36H2,1-4H3/b49-40-
InChIKeyXEQPQYXWTWXLQQ-DNUFVLOFSA-N
XLogP8.76
TPSA177.87 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds45
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001016.98
LogP ≤ 58.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-3-difluoroboranyloxy-3-[5-(3-octoxyphenyl)-1H-pyrrol-2-yl]-1-[5-[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-1H-pyrrol-2-yl]prop-2-en-1-one with MolForge

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Related Compounds

(Z)-3-diphenylboranyloxy-1,3-bis[5-(3,4,5-trihexadecoxyphenyl)-1H-pyrrol-2-yl]prop-2-en-1-one
CID 102196597
(Z)-3-hydroxy-1,3-bis[5-(3,4,5-tridodecoxyphenyl)-1H-pyrrol-2-yl]prop-2-en-1-one
CID 101441965
(Z)-1-[3,4-diethyl-5-(3,4,5-trihexadecoxyphenyl)-1H-pyrrol-2-yl]-3-[5-[4-[2-[4-[5-[(E)-3-[3,4-diethyl-5-(3,4,5-trihexadecoxyphenyl)-1H-pyrrol-2-yl]-1-difluoroboranyloxy-3-oxoprop-1-enyl]-3,4-diethyl-1H-pyrrol-2-yl]phenyl]ethynyl]phenyl]-3,4-diethyl-1H-pyrrol-2-yl]-3-difluoroboranyloxyprop-2-en-1-one
CID 177392532
(Z)-1,3-bis[3,4-diethyl-5-[2-(3,4,5-tridodecoxyphenyl)ethynyl]-1H-pyrrol-2-yl]-3-difluoroboranyloxyprop-2-en-1-one
CID 132568058
(Z)-3-difluoroboranyloxy-1,3-bis(4,5,6-trihexadecoxy-3a,11b-dihydro-1H-phenanthro[9,10-b]pyrrol-2-yl)prop-2-en-1-one
CID 177434050
(Z)-3-difluoroboranyloxy-1,3-bis(4,5,6-tridodecoxy-3a,11b-dihydro-1H-phenanthro[9,10-b]pyrrol-2-yl)prop-2-en-1-one
CID 177498736
1,3-bis(2-hexoxyethoxy)benzene
CID 118037379
(E)-1-[4,5-bis(2,5-dimethylthiophen-3-yl)thiophen-2-yl]-3-difluoroboranyloxy-3-(3,4,5-trihexadecoxyphenyl)prop-2-en-1-one
CID 177434756
6,7,15,16,24,25-hexadodecoxy-33-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31(36),32,34-nonadecaene
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methyl 3-octoxybenzoate
CID 72706029
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CID 71777687
3-[2-(2-hexoxyethoxy)ethoxy]-N-methylaniline
CID 58828283

Frequently Asked Questions

What is the IUPAC name of (Z)-3-difluoroboranyloxy-3-[5-(3-octoxyphenyl)-1H-pyrrol-2-yl]-1-[5-[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-1H-pyrrol-2-yl]prop-2-en-1-one?
The IUPAC name of (Z)-3-difluoroboranyloxy-3-[5-(3-octoxyphenyl)-1H-pyrrol-2-yl]-1-[5-[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-1H-pyrrol-2-yl]prop-2-en-1-one (CID 101478727) is (Z)-3-difluoroboranyloxy-3-[5-(3-octoxyphenyl)-1H-pyrrol-2-yl]-1-[5-[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-1H-pyrrol-2-yl]prop-2-en-1-one.
What is the SMILES notation for (Z)-3-difluoroboranyloxy-3-[5-(3-octoxyphenyl)-1H-pyrrol-2-yl]-1-[5-[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-1H-pyrrol-2-yl]prop-2-en-1-one?
The canonical SMILES for (Z)-3-difluoroboranyloxy-3-[5-(3-octoxyphenyl)-1H-pyrrol-2-yl]-1-[5-[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-1H-pyrrol-2-yl]prop-2-en-1-one is CCCCCCCCOc1cccc(-c2ccc(/C(=C/C(=O)c3ccc(-c4cc(OCCOCCOCCOC)c(OCCOCCOCCOC)c(OCCOCCOCCOC)c4)[nH]3)OB(F)F)[nH]2)c1.
What is the InChIKey of (Z)-3-difluoroboranyloxy-3-[5-(3-octoxyphenyl)-1H-pyrrol-2-yl]-1-[5-[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-1H-pyrrol-2-yl]prop-2-en-1-one?
The InChIKey is XEQPQYXWTWXLQQ-DNUFVLOFSA-N. The full InChI is InChI=1S/C52H75BF2N2O15/c1-5-6-7-8-9-10-18-68-43-13-11-12-41(37-43)44-15-17-47(57-44)49(72-53(54)55)40-48(58)46-16-14-45(56-46)42-38-50(69-34-31-65-28-25-62-22-19-59-2)52(71-36-33-67-30-27-64-24-21-61-4)51(39-42)70-35-32-66-29-26-63-23-20-60-3/h11-17,37-40,56-57H,5-10,18-36H2,1-4H3/b49-40-.
What are the key properties of (Z)-3-difluoroboranyloxy-3-[5-(3-octoxyphenyl)-1H-pyrrol-2-yl]-1-[5-[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-1H-pyrrol-2-yl]prop-2-en-1-one?
(Z)-3-difluoroboranyloxy-3-[5-(3-octoxyphenyl)-1H-pyrrol-2-yl]-1-[5-[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-1H-pyrrol-2-yl]prop-2-en-1-one has a molecular weight of 1016.98 g/mol, XLogP of 8.76, 45 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-difluoroboranyloxy-3-[5-(3-octoxyphenyl)-1H-pyrrol-2-yl]-1-[5-[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-1H-pyrrol-2-yl]prop-2-en-1-one is sourced from PubChem (CID 101478727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).