(Z)-3-difluoroboranyloxy-3-[5-[5-[5-[(E)-1-difluoroboranyloxy-3-(3,4-difluoro-1H-pyrrol-2-yl)-3-oxoprop-1-enyl]-3,4-difluoro-1H-pyrrol-2-yl]-1H-pyrrol-2-yl]-3,4-difluoro-1H-pyrrol-2-yl]-1-(3,4-difluoro-1H-pyrrol-2-yl)prop-2-en-1-one

C26H11B2F12N5O4 — CID 177479952

IUPAC(Z)-3-difluoroboranyloxy-3-[5-[5-[5-[(E)-1-difluoroboranyloxy-3-(3,4-difluoro-1H-pyrrol-2-yl)-3-oxoprop-1-enyl]-3,4-difluoro-1H-pyrrol-2-yl]-1H-pyrrol-2-yl]-3,4-difluoro-1H-pyrrol-2-yl]-1-(3,4-difluoro-1H-pyrrol-2-yl)prop-2-en-1-one
SMILESO=C(/C=C(\OB(F)F)c1[nH]c(-c2ccc(-c3[nH]c(/C(=C\C(=O)c4[nH]cc(F)c4F)OB(F)F)c(F)c3F)[nH]2)c(F)c1F)c1[nH]cc(F)c1F
InChIInChI=1S/C26H11B2F12N5O4/c29-7-5-41-23(15(7)31)11(46)3-13(48-27(37)38)25-19(35)17(33)21(44-25)9-1-2-10(43-9)22-18(34)20(36)26(45-22)14(49-28(39)40)4-12(47)24-16(32)8(30)6-42-24/h1-6,41-45H/b13-3-,14-4+
InChIKeyPLAVYWFRMZEKBM-YJGGCFATSA-N
MW707.00 g/mol
LogP7.10
Rot. Bonds12

About (Z)-3-difluoroboranyloxy-3-[5-[5-[5-[(E)-1-difluoroboranyloxy-3-(3,4-difluoro-1H-pyrrol-2-yl)-3-oxoprop-1-enyl]-3,4-difluoro-1H-pyrrol-2-yl]-1H-pyrrol-2-yl]-3,4-difluoro-1H-pyrrol-2-yl]-1-(3,4-difluoro-1H-pyrrol-2-yl)prop-2-en-1-one

(Z)-3-difluoroboranyloxy-3-[5-[5-[5-[(E)-1-difluoroboranyloxy-3-(3,4-difluoro-1H-pyrrol-2-yl)-3-oxoprop-1-enyl]-3,4-difluoro-1H-pyrrol-2-yl]-1H-pyrrol-2-yl]-3,4-difluoro-1H-pyrrol-2-yl]-1-(3,4-difluoro-1H-pyrrol-2-yl)prop-2-en-1-one (PubChem CID 177479952) has the molecular formula C26H11B2F12N5O4 and a molecular weight of 707.00 g/mol. Its IUPAC name is (Z)-3-difluoroboranyloxy-3-[5-[5-[5-[(E)-1-difluoroboranyloxy-3-(3,4-difluoro-1H-pyrrol-2-yl)-3-oxoprop-1-enyl]-3,4-difluoro-1H-pyrrol-2-yl]-1H-pyrrol-2-yl]-3,4-difluoro-1H-pyrrol-2-yl]-1-(3,4-difluoro-1H-pyrrol-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-difluoroboranyloxy-3-[5-[5-[5-[(E)-1-difluoroboranyloxy-3-(3,4-difluoro-1H-pyrrol-2-yl)-3-oxoprop-1-enyl]-3,4-difluoro-1H-pyrrol-2-yl]-1H-pyrrol-2-yl]-3,4-difluoro-1H-pyrrol-2-yl]-1-(3,4-difluoro-1H-pyrrol-2-yl)prop-2-en-1-one
PubChem CID177479952
Molecular FormulaC26H11B2F12N5O4
Molecular Weight707.00 g/mol
Exact Mass707.08
IUPAC Name(Z)-3-difluoroboranyloxy-3-[5-[5-[5-[(E)-1-difluoroboranyloxy-3-(3,4-difluoro-1H-pyrrol-2-yl)-3-oxoprop-1-enyl]-3,4-difluoro-1H-pyrrol-2-yl]-1H-pyrrol-2-yl]-3,4-difluoro-1H-pyrrol-2-yl]-1-(3,4-difluoro-1H-pyrrol-2-yl)prop-2-en-1-one
SMILESO=C(/C=C(\OB(F)F)c1[nH]c(-c2ccc(-c3[nH]c(/C(=C\C(=O)c4[nH]cc(F)c4F)OB(F)F)c(F)c3F)[nH]2)c(F)c1F)c1[nH]cc(F)c1F
InChIInChI=1S/C26H11B2F12N5O4/c29-7-5-41-23(15(7)31)11(46)3-13(48-27(37)38)25-19(35)17(33)21(44-25)9-1-2-10(43-9)22-18(34)20(36)26(45-22)14(49-28(39)40)4-12(47)24-16(32)8(30)6-42-24/h1-6,41-45H/b13-3-,14-4+
InChIKeyPLAVYWFRMZEKBM-YJGGCFATSA-N
XLogP7.10
TPSA131.55 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.00
LogP ≤ 57.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-difluoroboranyloxy-3-[5-[5-[5-[(E)-1-difluoroboranyloxy-3-(3,4-difluoro-1H-pyrrol-2-yl)-3-oxoprop-1-enyl]-3,4-difluoro-1H-pyrrol-2-yl]-1H-pyrrol-2-yl]-3,4-difluoro-1H-pyrrol-2-yl]-1-(3,4-difluoro-1H-pyrrol-2-yl)prop-2-en-1-one?
The IUPAC name of (Z)-3-difluoroboranyloxy-3-[5-[5-[5-[(E)-1-difluoroboranyloxy-3-(3,4-difluoro-1H-pyrrol-2-yl)-3-oxoprop-1-enyl]-3,4-difluoro-1H-pyrrol-2-yl]-1H-pyrrol-2-yl]-3,4-difluoro-1H-pyrrol-2-yl]-1-(3,4-difluoro-1H-pyrrol-2-yl)prop-2-en-1-one (CID 177479952) is (Z)-3-difluoroboranyloxy-3-[5-[5-[5-[(E)-1-difluoroboranyloxy-3-(3,4-difluoro-1H-pyrrol-2-yl)-3-oxoprop-1-enyl]-3,4-difluoro-1H-pyrrol-2-yl]-1H-pyrrol-2-yl]-3,4-difluoro-1H-pyrrol-2-yl]-1-(3,4-difluoro-1H-pyrrol-2-yl)prop-2-en-1-one.
What is the SMILES notation for (Z)-3-difluoroboranyloxy-3-[5-[5-[5-[(E)-1-difluoroboranyloxy-3-(3,4-difluoro-1H-pyrrol-2-yl)-3-oxoprop-1-enyl]-3,4-difluoro-1H-pyrrol-2-yl]-1H-pyrrol-2-yl]-3,4-difluoro-1H-pyrrol-2-yl]-1-(3,4-difluoro-1H-pyrrol-2-yl)prop-2-en-1-one?
The canonical SMILES for (Z)-3-difluoroboranyloxy-3-[5-[5-[5-[(E)-1-difluoroboranyloxy-3-(3,4-difluoro-1H-pyrrol-2-yl)-3-oxoprop-1-enyl]-3,4-difluoro-1H-pyrrol-2-yl]-1H-pyrrol-2-yl]-3,4-difluoro-1H-pyrrol-2-yl]-1-(3,4-difluoro-1H-pyrrol-2-yl)prop-2-en-1-one is O=C(/C=C(\OB(F)F)c1[nH]c(-c2ccc(-c3[nH]c(/C(=C\C(=O)c4[nH]cc(F)c4F)OB(F)F)c(F)c3F)[nH]2)c(F)c1F)c1[nH]cc(F)c1F.
What is the InChIKey of (Z)-3-difluoroboranyloxy-3-[5-[5-[5-[(E)-1-difluoroboranyloxy-3-(3,4-difluoro-1H-pyrrol-2-yl)-3-oxoprop-1-enyl]-3,4-difluoro-1H-pyrrol-2-yl]-1H-pyrrol-2-yl]-3,4-difluoro-1H-pyrrol-2-yl]-1-(3,4-difluoro-1H-pyrrol-2-yl)prop-2-en-1-one?
The InChIKey is PLAVYWFRMZEKBM-YJGGCFATSA-N. The full InChI is InChI=1S/C26H11B2F12N5O4/c29-7-5-41-23(15(7)31)11(46)3-13(48-27(37)38)25-19(35)17(33)21(44-25)9-1-2-10(43-9)22-18(34)20(36)26(45-22)14(49-28(39)40)4-12(47)24-16(32)8(30)6-42-24/h1-6,41-45H/b13-3-,14-4+.
What are the key properties of (Z)-3-difluoroboranyloxy-3-[5-[5-[5-[(E)-1-difluoroboranyloxy-3-(3,4-difluoro-1H-pyrrol-2-yl)-3-oxoprop-1-enyl]-3,4-difluoro-1H-pyrrol-2-yl]-1H-pyrrol-2-yl]-3,4-difluoro-1H-pyrrol-2-yl]-1-(3,4-difluoro-1H-pyrrol-2-yl)prop-2-en-1-one?
(Z)-3-difluoroboranyloxy-3-[5-[5-[5-[(E)-1-difluoroboranyloxy-3-(3,4-difluoro-1H-pyrrol-2-yl)-3-oxoprop-1-enyl]-3,4-difluoro-1H-pyrrol-2-yl]-1H-pyrrol-2-yl]-3,4-difluoro-1H-pyrrol-2-yl]-1-(3,4-difluoro-1H-pyrrol-2-yl)prop-2-en-1-one has a molecular weight of 707.00 g/mol, XLogP of 7.10, 12 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-difluoroboranyloxy-3-[5-[5-[5-[(E)-1-difluoroboranyloxy-3-(3,4-difluoro-1H-pyrrol-2-yl)-3-oxoprop-1-enyl]-3,4-difluoro-1H-pyrrol-2-yl]-1H-pyrrol-2-yl]-3,4-difluoro-1H-pyrrol-2-yl]-1-(3,4-difluoro-1H-pyrrol-2-yl)prop-2-en-1-one is sourced from PubChem (CID 177479952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).