5-[4-[(3Z,6E)-3-[cyano-(5-methoxy-1,3-benzothiazol-2-yl)methylidene]-2,5-bis(diphenylboranyl)-6-[isocyano-(5-methoxy-1,3-benzothiazol-2-yl)methylidene]-1-[4-(5-trifluoroboranuidylpentoxy)phenyl]pyrrolo[3,4-c]pyrrol-4-yl]phenoxy]pentyl-trifluoroboranuide

C72H60B4F6N6O4S2-2 — CID 153483432

IUPAC5-[4-[(3Z,6E)-3-[cyano-(5-methoxy-1,3-benzothiazol-2-yl)methylidene]-2,5-bis(diphenylboranyl)-6-[isocyano-(5-methoxy-1,3-benzothiazol-2-yl)methylidene]-1-[4-(5-trifluoroboranuidylpentoxy)phenyl]pyrrolo[3,4-c]pyrrol-4-yl]phenoxy]pentyl-trifluoroboranuide
SMILES[C-]#[N+]/C(c1nc2cc(OC)ccc2s1)=c1\c2c(-c3ccc(OCCCCC[B-](F)(F)F)cc3)n(B(c3ccccc3)c3ccccc3)/c(=C(/C#N)c3nc4cc(OC)ccc4s3)c2c(-c2ccc(OCCCCC[B-](F)(F)F)cc2)n1B(c1ccccc1)c1ccccc1
InChIInChI=1S/C72H60B4F6N6O4S2/c1-84-66(72-86-61-47-58(90-3)39-41-63(61)94-72)70-65-64(67(49-30-34-55(35-31-49)91-44-20-8-18-42-75(77,78)79)88(70)74(53-26-14-6-15-27-53)54-28-16-7-17-29-54)69(59(48-83)71-85-60-46-57(89-2)38-40-62(60)93-71)87(73(51-22-10-4-11-23-51)52-24-12-5-13-25-52)68(65)50-32-36-56(37-33-50)92-45-21-9-19-43-76(80,81)82/h4-7,10-17,22-41,46-47H,8-9,18-21,42-45H2,2-3H3/q-2/b69-59-,70-66+
InChIKeyJENBHQHDFSKMHZ-VCLHIAHSSA-N
MW1294.68 g/mol
LogP14.91
Rot. Bonds26

About 5-[4-[(3Z,6E)-3-[cyano-(5-methoxy-1,3-benzothiazol-2-yl)methylidene]-2,5-bis(diphenylboranyl)-6-[isocyano-(5-methoxy-1,3-benzothiazol-2-yl)methylidene]-1-[4-(5-trifluoroboranuidylpentoxy)phenyl]pyrrolo[3,4-c]pyrrol-4-yl]phenoxy]pentyl-trifluoroboranuide

5-[4-[(3Z,6E)-3-[cyano-(5-methoxy-1,3-benzothiazol-2-yl)methylidene]-2,5-bis(diphenylboranyl)-6-[isocyano-(5-methoxy-1,3-benzothiazol-2-yl)methylidene]-1-[4-(5-trifluoroboranuidylpentoxy)phenyl]pyrrolo[3,4-c]pyrrol-4-yl]phenoxy]pentyl-trifluoroboranuide (PubChem CID 153483432) has the molecular formula C72H60B4F6N6O4S2-2 and a molecular weight of 1294.68 g/mol. Its IUPAC name is 5-[4-[(3Z,6E)-3-[cyano-(5-methoxy-1,3-benzothiazol-2-yl)methylidene]-2,5-bis(diphenylboranyl)-6-[isocyano-(5-methoxy-1,3-benzothiazol-2-yl)methylidene]-1-[4-(5-trifluoroboranuidylpentoxy)phenyl]pyrrolo[3,4-c]pyrrol-4-yl]phenoxy]pentyl-trifluoroboranuide.

Molecular Properties

Compound Name5-[4-[(3Z,6E)-3-[cyano-(5-methoxy-1,3-benzothiazol-2-yl)methylidene]-2,5-bis(diphenylboranyl)-6-[isocyano-(5-methoxy-1,3-benzothiazol-2-yl)methylidene]-1-[4-(5-trifluoroboranuidylpentoxy)phenyl]pyrrolo[3,4-c]pyrrol-4-yl]phenoxy]pentyl-trifluoroboranuide
PubChem CID153483432
Molecular FormulaC72H60B4F6N6O4S2-2
Molecular Weight1294.68 g/mol
Exact Mass1294.44
IUPAC Name5-[4-[(3Z,6E)-3-[cyano-(5-methoxy-1,3-benzothiazol-2-yl)methylidene]-2,5-bis(diphenylboranyl)-6-[isocyano-(5-methoxy-1,3-benzothiazol-2-yl)methylidene]-1-[4-(5-trifluoroboranuidylpentoxy)phenyl]pyrrolo[3,4-c]pyrrol-4-yl]phenoxy]pentyl-trifluoroboranuide
SMILES[C-]#[N+]/C(c1nc2cc(OC)ccc2s1)=c1\c2c(-c3ccc(OCCCCC[B-](F)(F)F)cc3)n(B(c3ccccc3)c3ccccc3)/c(=C(/C#N)c3nc4cc(OC)ccc4s3)c2c(-c2ccc(OCCCCC[B-](F)(F)F)cc2)n1B(c1ccccc1)c1ccccc1
InChIInChI=1S/C72H60B4F6N6O4S2/c1-84-66(72-86-61-47-58(90-3)39-41-63(61)94-72)70-65-64(67(49-30-34-55(35-31-49)91-44-20-8-18-42-75(77,78)79)88(70)74(53-26-14-6-15-27-53)54-28-16-7-17-29-54)69(59(48-83)71-85-60-46-57(89-2)38-40-62(60)93-71)87(73(51-22-10-4-11-23-51)52-24-12-5-13-25-52)68(65)50-32-36-56(37-33-50)92-45-21-9-19-43-76(80,81)82/h4-7,10-17,22-41,46-47H,8-9,18-21,42-45H2,2-3H3/q-2/b69-59-,70-66+
InChIKeyJENBHQHDFSKMHZ-VCLHIAHSSA-N
XLogP14.91
TPSA100.71 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds26
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001294.68
LogP ≤ 514.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 5-[4-[(3Z,6E)-3-[cyano-(5-methoxy-1,3-benzothiazol-2-yl)methylidene]-2,5-bis(diphenylboranyl)-6-[isocyano-(5-methoxy-1,3-benzothiazol-2-yl)methylidene]-1-[4-(5-trifluoroboranuidylpentoxy)phenyl]pyrrolo[3,4-c]pyrrol-4-yl]phenoxy]pentyl-trifluoroboranuide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(3Z,6E)-3-[cyano-(5-methoxy-1,3-benzothiazol-2-yl)methylidene]-2,5-bis(diphenylboranyl)-6-[isocyano-(5-methoxy-1,3-benzothiazol-2-yl)methylidene]-1-[4-(5-trifluoroboranuidylpentoxy)phenyl]pyrrolo[3,4-c]pyrrol-4-yl]phenoxy]pentyl-trifluoroboranuide?
The IUPAC name of 5-[4-[(3Z,6E)-3-[cyano-(5-methoxy-1,3-benzothiazol-2-yl)methylidene]-2,5-bis(diphenylboranyl)-6-[isocyano-(5-methoxy-1,3-benzothiazol-2-yl)methylidene]-1-[4-(5-trifluoroboranuidylpentoxy)phenyl]pyrrolo[3,4-c]pyrrol-4-yl]phenoxy]pentyl-trifluoroboranuide (CID 153483432) is 5-[4-[(3Z,6E)-3-[cyano-(5-methoxy-1,3-benzothiazol-2-yl)methylidene]-2,5-bis(diphenylboranyl)-6-[isocyano-(5-methoxy-1,3-benzothiazol-2-yl)methylidene]-1-[4-(5-trifluoroboranuidylpentoxy)phenyl]pyrrolo[3,4-c]pyrrol-4-yl]phenoxy]pentyl-trifluoroboranuide.
What is the SMILES notation for 5-[4-[(3Z,6E)-3-[cyano-(5-methoxy-1,3-benzothiazol-2-yl)methylidene]-2,5-bis(diphenylboranyl)-6-[isocyano-(5-methoxy-1,3-benzothiazol-2-yl)methylidene]-1-[4-(5-trifluoroboranuidylpentoxy)phenyl]pyrrolo[3,4-c]pyrrol-4-yl]phenoxy]pentyl-trifluoroboranuide?
The canonical SMILES for 5-[4-[(3Z,6E)-3-[cyano-(5-methoxy-1,3-benzothiazol-2-yl)methylidene]-2,5-bis(diphenylboranyl)-6-[isocyano-(5-methoxy-1,3-benzothiazol-2-yl)methylidene]-1-[4-(5-trifluoroboranuidylpentoxy)phenyl]pyrrolo[3,4-c]pyrrol-4-yl]phenoxy]pentyl-trifluoroboranuide is [C-]#[N+]/C(c1nc2cc(OC)ccc2s1)=c1\c2c(-c3ccc(OCCCCC[B-](F)(F)F)cc3)n(B(c3ccccc3)c3ccccc3)/c(=C(/C#N)c3nc4cc(OC)ccc4s3)c2c(-c2ccc(OCCCCC[B-](F)(F)F)cc2)n1B(c1ccccc1)c1ccccc1.
What is the InChIKey of 5-[4-[(3Z,6E)-3-[cyano-(5-methoxy-1,3-benzothiazol-2-yl)methylidene]-2,5-bis(diphenylboranyl)-6-[isocyano-(5-methoxy-1,3-benzothiazol-2-yl)methylidene]-1-[4-(5-trifluoroboranuidylpentoxy)phenyl]pyrrolo[3,4-c]pyrrol-4-yl]phenoxy]pentyl-trifluoroboranuide?
The InChIKey is JENBHQHDFSKMHZ-VCLHIAHSSA-N. The full InChI is InChI=1S/C72H60B4F6N6O4S2/c1-84-66(72-86-61-47-58(90-3)39-41-63(61)94-72)70-65-64(67(49-30-34-55(35-31-49)91-44-20-8-18-42-75(77,78)79)88(70)74(53-26-14-6-15-27-53)54-28-16-7-17-29-54)69(59(48-83)71-85-60-46-57(89-2)38-40-62(60)93-71)87(73(51-22-10-4-11-23-51)52-24-12-5-13-25-52)68(65)50-32-36-56(37-33-50)92-45-21-9-19-43-76(80,81)82/h4-7,10-17,22-41,46-47H,8-9,18-21,42-45H2,2-3H3/q-2/b69-59-,70-66+.
What are the key properties of 5-[4-[(3Z,6E)-3-[cyano-(5-methoxy-1,3-benzothiazol-2-yl)methylidene]-2,5-bis(diphenylboranyl)-6-[isocyano-(5-methoxy-1,3-benzothiazol-2-yl)methylidene]-1-[4-(5-trifluoroboranuidylpentoxy)phenyl]pyrrolo[3,4-c]pyrrol-4-yl]phenoxy]pentyl-trifluoroboranuide?
5-[4-[(3Z,6E)-3-[cyano-(5-methoxy-1,3-benzothiazol-2-yl)methylidene]-2,5-bis(diphenylboranyl)-6-[isocyano-(5-methoxy-1,3-benzothiazol-2-yl)methylidene]-1-[4-(5-trifluoroboranuidylpentoxy)phenyl]pyrrolo[3,4-c]pyrrol-4-yl]phenoxy]pentyl-trifluoroboranuide has a molecular weight of 1294.68 g/mol, XLogP of 14.91, 26 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(3Z,6E)-3-[cyano-(5-methoxy-1,3-benzothiazol-2-yl)methylidene]-2,5-bis(diphenylboranyl)-6-[isocyano-(5-methoxy-1,3-benzothiazol-2-yl)methylidene]-1-[4-(5-trifluoroboranuidylpentoxy)phenyl]pyrrolo[3,4-c]pyrrol-4-yl]phenoxy]pentyl-trifluoroboranuide is sourced from PubChem (CID 153483432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).