(2Z)-2-(1,3-benzothiazol-2-yl)-2-[(6Z)-6-[1,3-benzothiazol-2-yl(cyano)methylidene]-2,5-bis(difluoroboranyl)-1,4-bis[4-(2-ethylhexoxy)phenyl]pyrrolo[3,4-c]pyrrol-3-ylidene]acetonitrile

C52H50B2F4N6O2S2 — CID 144582643

IUPAC(2Z)-2-(1,3-benzothiazol-2-yl)-2-[(6Z)-6-[1,3-benzothiazol-2-yl(cyano)methylidene]-2,5-bis(difluoroboranyl)-1,4-bis[4-(2-ethylhexoxy)phenyl]pyrrolo[3,4-c]pyrrol-3-ylidene]acetonitrile
SMILESCCCCC(CC)COc1ccc(-c2c3/c(=C(\C#N)c4nc5ccccc5s4)n(B(F)F)c(-c4ccc(OCC(CC)CCCC)cc4)c3/c(=C(\C#N)c3nc4ccccc4s3)n2B(F)F)cc1
InChIInChI=1S/C52H50B2F4N6O2S2/c1-5-9-15-33(7-3)31-65-37-25-21-35(22-26-37)47-45-46(50(63(47)53(55)56)40(30-60)52-62-42-18-12-14-20-44(42)68-52)48(36-23-27-38(28-24-36)66-32-34(8-4)16-10-6-2)64(54(57)58)49(45)39(29-59)51-61-41-17-11-13-19-43(41)67-51/h11-14,17-28,33-34H,5-10,15-16,31-32H2,1-4H3/b49-39-,50-40-
InChIKeyWTYSWFWZBWZEID-AGMPFDPLSA-N
MW952.76 g/mol
LogP13.18
Rot. Bonds20

About (2Z)-2-(1,3-benzothiazol-2-yl)-2-[(6Z)-6-[1,3-benzothiazol-2-yl(cyano)methylidene]-2,5-bis(difluoroboranyl)-1,4-bis[4-(2-ethylhexoxy)phenyl]pyrrolo[3,4-c]pyrrol-3-ylidene]acetonitrile

(2Z)-2-(1,3-benzothiazol-2-yl)-2-[(6Z)-6-[1,3-benzothiazol-2-yl(cyano)methylidene]-2,5-bis(difluoroboranyl)-1,4-bis[4-(2-ethylhexoxy)phenyl]pyrrolo[3,4-c]pyrrol-3-ylidene]acetonitrile (PubChem CID 144582643) has the molecular formula C52H50B2F4N6O2S2 and a molecular weight of 952.76 g/mol. Its IUPAC name is (2Z)-2-(1,3-benzothiazol-2-yl)-2-[(6Z)-6-[1,3-benzothiazol-2-yl(cyano)methylidene]-2,5-bis(difluoroboranyl)-1,4-bis[4-(2-ethylhexoxy)phenyl]pyrrolo[3,4-c]pyrrol-3-ylidene]acetonitrile.

Molecular Properties

Compound Name(2Z)-2-(1,3-benzothiazol-2-yl)-2-[(6Z)-6-[1,3-benzothiazol-2-yl(cyano)methylidene]-2,5-bis(difluoroboranyl)-1,4-bis[4-(2-ethylhexoxy)phenyl]pyrrolo[3,4-c]pyrrol-3-ylidene]acetonitrile
PubChem CID144582643
Molecular FormulaC52H50B2F4N6O2S2
Molecular Weight952.76 g/mol
Exact Mass952.36
IUPAC Name(2Z)-2-(1,3-benzothiazol-2-yl)-2-[(6Z)-6-[1,3-benzothiazol-2-yl(cyano)methylidene]-2,5-bis(difluoroboranyl)-1,4-bis[4-(2-ethylhexoxy)phenyl]pyrrolo[3,4-c]pyrrol-3-ylidene]acetonitrile
SMILESCCCCC(CC)COc1ccc(-c2c3/c(=C(\C#N)c4nc5ccccc5s4)n(B(F)F)c(-c4ccc(OCC(CC)CCCC)cc4)c3/c(=C(\C#N)c3nc4ccccc4s3)n2B(F)F)cc1
InChIInChI=1S/C52H50B2F4N6O2S2/c1-5-9-15-33(7-3)31-65-37-25-21-35(22-26-37)47-45-46(50(63(47)53(55)56)40(30-60)52-62-42-18-12-14-20-44(42)68-52)48(36-23-27-38(28-24-36)66-32-34(8-4)16-10-6-2)64(54(57)58)49(45)39(29-59)51-61-41-17-11-13-19-43(41)67-51/h11-14,17-28,33-34H,5-10,15-16,31-32H2,1-4H3/b49-39-,50-40-
InChIKeyWTYSWFWZBWZEID-AGMPFDPLSA-N
XLogP13.18
TPSA101.68 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500952.76
LogP ≤ 513.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2Z)-2-(1,3-benzothiazol-2-yl)-2-[(6Z)-6-[1,3-benzothiazol-2-yl(cyano)methylidene]-2,5-bis(difluoroboranyl)-1,4-bis[4-(2-ethylhexoxy)phenyl]pyrrolo[3,4-c]pyrrol-3-ylidene]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(1,3-benzothiazol-2-yl)-2-[(6Z)-6-[1,3-benzothiazol-2-yl(cyano)methylidene]-2,5-bis(difluoroboranyl)-1,4-bis[4-(2-ethylhexoxy)phenyl]pyrrolo[3,4-c]pyrrol-3-ylidene]acetonitrile?
The IUPAC name of (2Z)-2-(1,3-benzothiazol-2-yl)-2-[(6Z)-6-[1,3-benzothiazol-2-yl(cyano)methylidene]-2,5-bis(difluoroboranyl)-1,4-bis[4-(2-ethylhexoxy)phenyl]pyrrolo[3,4-c]pyrrol-3-ylidene]acetonitrile (CID 144582643) is (2Z)-2-(1,3-benzothiazol-2-yl)-2-[(6Z)-6-[1,3-benzothiazol-2-yl(cyano)methylidene]-2,5-bis(difluoroboranyl)-1,4-bis[4-(2-ethylhexoxy)phenyl]pyrrolo[3,4-c]pyrrol-3-ylidene]acetonitrile.
What is the SMILES notation for (2Z)-2-(1,3-benzothiazol-2-yl)-2-[(6Z)-6-[1,3-benzothiazol-2-yl(cyano)methylidene]-2,5-bis(difluoroboranyl)-1,4-bis[4-(2-ethylhexoxy)phenyl]pyrrolo[3,4-c]pyrrol-3-ylidene]acetonitrile?
The canonical SMILES for (2Z)-2-(1,3-benzothiazol-2-yl)-2-[(6Z)-6-[1,3-benzothiazol-2-yl(cyano)methylidene]-2,5-bis(difluoroboranyl)-1,4-bis[4-(2-ethylhexoxy)phenyl]pyrrolo[3,4-c]pyrrol-3-ylidene]acetonitrile is CCCCC(CC)COc1ccc(-c2c3/c(=C(\C#N)c4nc5ccccc5s4)n(B(F)F)c(-c4ccc(OCC(CC)CCCC)cc4)c3/c(=C(\C#N)c3nc4ccccc4s3)n2B(F)F)cc1.
What is the InChIKey of (2Z)-2-(1,3-benzothiazol-2-yl)-2-[(6Z)-6-[1,3-benzothiazol-2-yl(cyano)methylidene]-2,5-bis(difluoroboranyl)-1,4-bis[4-(2-ethylhexoxy)phenyl]pyrrolo[3,4-c]pyrrol-3-ylidene]acetonitrile?
The InChIKey is WTYSWFWZBWZEID-AGMPFDPLSA-N. The full InChI is InChI=1S/C52H50B2F4N6O2S2/c1-5-9-15-33(7-3)31-65-37-25-21-35(22-26-37)47-45-46(50(63(47)53(55)56)40(30-60)52-62-42-18-12-14-20-44(42)68-52)48(36-23-27-38(28-24-36)66-32-34(8-4)16-10-6-2)64(54(57)58)49(45)39(29-59)51-61-41-17-11-13-19-43(41)67-51/h11-14,17-28,33-34H,5-10,15-16,31-32H2,1-4H3/b49-39-,50-40-.
What are the key properties of (2Z)-2-(1,3-benzothiazol-2-yl)-2-[(6Z)-6-[1,3-benzothiazol-2-yl(cyano)methylidene]-2,5-bis(difluoroboranyl)-1,4-bis[4-(2-ethylhexoxy)phenyl]pyrrolo[3,4-c]pyrrol-3-ylidene]acetonitrile?
(2Z)-2-(1,3-benzothiazol-2-yl)-2-[(6Z)-6-[1,3-benzothiazol-2-yl(cyano)methylidene]-2,5-bis(difluoroboranyl)-1,4-bis[4-(2-ethylhexoxy)phenyl]pyrrolo[3,4-c]pyrrol-3-ylidene]acetonitrile has a molecular weight of 952.76 g/mol, XLogP of 13.18, 20 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(1,3-benzothiazol-2-yl)-2-[(6Z)-6-[1,3-benzothiazol-2-yl(cyano)methylidene]-2,5-bis(difluoroboranyl)-1,4-bis[4-(2-ethylhexoxy)phenyl]pyrrolo[3,4-c]pyrrol-3-ylidene]acetonitrile is sourced from PubChem (CID 144582643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).