(2Z)-2-(1,3-benzothiazol-2-yl)-2-[(6Z)-6-[1,3-benzothiazol-2-yl(cyano)methylidene]-2,5-bis(diphenylboranyl)-1,4-bis[4-(2-methylbutoxy)phenyl]pyrrolo[3,4-c]pyrrol-3-ylidene]acetonitrile;ethane;pentane

C79H82B2N6O2S2 — CID 145027697

IUPAC(2Z)-2-(1,3-benzothiazol-2-yl)-2-[(6Z)-6-[1,3-benzothiazol-2-yl(cyano)methylidene]-2,5-bis(diphenylboranyl)-1,4-bis[4-(2-methylbutoxy)phenyl]pyrrolo[3,4-c]pyrrol-3-ylidene]acetonitrile;ethane;pentane
SMILESCC.CC.CCC(C)COc1ccc(-c2c3/c(=C(\C#N)c4nc5ccccc5s4)n(B(c4ccccc4)c4ccccc4)c(-c4ccc(OCC(C)CC)cc4)c3/c(=C(\C#N)c3nc4ccccc4s3)n2B(c2ccccc2)c2ccccc2)cc1.CCCCC
InChIInChI=1S/C70H58B2N6O2S2.C5H12.2C2H6/c1-5-47(3)45-79-55-39-35-49(36-40-55)65-63-64(68(58(44-74)70-76-60-32-20-22-34-62(60)82-70)77(65)71(51-23-11-7-12-24-51)52-25-13-8-14-26-52)66(50-37-41-56(42-38-50)80-46-48(4)6-2)78(72(53-27-15-9-16-28-53)54-29-17-10-18-30-54)67(63)57(43-73)69-75-59-31-19-21-33-61(59)81-69;1-3-5-4-2;2*1-2/h7-42,47-48H,5-6,45-46H2,1-4H3;3-5H2,1-2H3;2*1-2H3/b67-57-,68-58-;;;
InChIKeyPDWONYFCLHVGFQ-GOFZSMSOSA-N
MW1233.32 g/mol
LogP16.85
Rot. Bonds20

About (2Z)-2-(1,3-benzothiazol-2-yl)-2-[(6Z)-6-[1,3-benzothiazol-2-yl(cyano)methylidene]-2,5-bis(diphenylboranyl)-1,4-bis[4-(2-methylbutoxy)phenyl]pyrrolo[3,4-c]pyrrol-3-ylidene]acetonitrile;ethane;pentane

(2Z)-2-(1,3-benzothiazol-2-yl)-2-[(6Z)-6-[1,3-benzothiazol-2-yl(cyano)methylidene]-2,5-bis(diphenylboranyl)-1,4-bis[4-(2-methylbutoxy)phenyl]pyrrolo[3,4-c]pyrrol-3-ylidene]acetonitrile;ethane;pentane (PubChem CID 145027697) has the molecular formula C79H82B2N6O2S2 and a molecular weight of 1233.32 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(diphenylboranyl)-1,4-bis[4-(2-methylbutoxy)phenyl]pyrrolo[3,4-c]pyrrol-3-ylidene]acetonitrile;ethane;pentane.

Molecular Properties

Compound Name(2Z)-2-(1,3-benzothiazol-2-yl)-2-[(6Z)-6-[1,3-benzothiazol-2-yl(cyano)methylidene]-2,5-bis(diphenylboranyl)-1,4-bis[4-(2-methylbutoxy)phenyl]pyrrolo[3,4-c]pyrrol-3-ylidene]acetonitrile;ethane;pentane
PubChem CID145027697
Molecular FormulaC79H82B2N6O2S2
Molecular Weight1233.32 g/mol
Exact Mass1232.61
IUPAC Name(2Z)-2-(1,3-benzothiazol-2-yl)-2-[(6Z)-6-[1,3-benzothiazol-2-yl(cyano)methylidene]-2,5-bis(diphenylboranyl)-1,4-bis[4-(2-methylbutoxy)phenyl]pyrrolo[3,4-c]pyrrol-3-ylidene]acetonitrile;ethane;pentane
SMILESCC.CC.CCC(C)COc1ccc(-c2c3/c(=C(\C#N)c4nc5ccccc5s4)n(B(c4ccccc4)c4ccccc4)c(-c4ccc(OCC(C)CC)cc4)c3/c(=C(\C#N)c3nc4ccccc4s3)n2B(c2ccccc2)c2ccccc2)cc1.CCCCC
InChIInChI=1S/C70H58B2N6O2S2.C5H12.2C2H6/c1-5-47(3)45-79-55-39-35-49(36-40-55)65-63-64(68(58(44-74)70-76-60-32-20-22-34-62(60)82-70)77(65)71(51-23-11-7-12-24-51)52-25-13-8-14-26-52)66(50-37-41-56(42-38-50)80-46-48(4)6-2)78(72(53-27-15-9-16-28-53)54-29-17-10-18-30-54)67(63)57(43-73)69-75-59-31-19-21-33-61(59)81-69;1-3-5-4-2;2*1-2/h7-42,47-48H,5-6,45-46H2,1-4H3;3-5H2,1-2H3;2*1-2H3/b67-57-,68-58-;;;
InChIKeyPDWONYFCLHVGFQ-GOFZSMSOSA-N
XLogP16.85
TPSA101.68 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms91
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001233.32
LogP ≤ 516.85
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(diphenylboranyl)-1,4-bis[4-(2-methylbutoxy)phenyl]pyrrolo[3,4-c]pyrrol-3-ylidene]acetonitrile;ethane;pentane 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(diphenylboranyl)-1,4-bis[4-(2-methylbutoxy)phenyl]pyrrolo[3,4-c]pyrrol-3-ylidene]acetonitrile;ethane;pentane?
The IUPAC name of (2Z)-2-(1,3-benzothiazol-2-yl)-2-[(6Z)-6-[1,3-benzothiazol-2-yl(cyano)methylidene]-2,5-bis(diphenylboranyl)-1,4-bis[4-(2-methylbutoxy)phenyl]pyrrolo[3,4-c]pyrrol-3-ylidene]acetonitrile;ethane;pentane (CID 145027697) is (2Z)-2-(1,3-benzothiazol-2-yl)-2-[(6Z)-6-[1,3-benzothiazol-2-yl(cyano)methylidene]-2,5-bis(diphenylboranyl)-1,4-bis[4-(2-methylbutoxy)phenyl]pyrrolo[3,4-c]pyrrol-3-ylidene]acetonitrile;ethane;pentane.
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(diphenylboranyl)-1,4-bis[4-(2-methylbutoxy)phenyl]pyrrolo[3,4-c]pyrrol-3-ylidene]acetonitrile;ethane;pentane?
The canonical SMILES for (2Z)-2-(1,3-benzothiazol-2-yl)-2-[(6Z)-6-[1,3-benzothiazol-2-yl(cyano)methylidene]-2,5-bis(diphenylboranyl)-1,4-bis[4-(2-methylbutoxy)phenyl]pyrrolo[3,4-c]pyrrol-3-ylidene]acetonitrile;ethane;pentane is CC.CC.CCC(C)COc1ccc(-c2c3/c(=C(\C#N)c4nc5ccccc5s4)n(B(c4ccccc4)c4ccccc4)c(-c4ccc(OCC(C)CC)cc4)c3/c(=C(\C#N)c3nc4ccccc4s3)n2B(c2ccccc2)c2ccccc2)cc1.CCCCC.
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(diphenylboranyl)-1,4-bis[4-(2-methylbutoxy)phenyl]pyrrolo[3,4-c]pyrrol-3-ylidene]acetonitrile;ethane;pentane?
The InChIKey is PDWONYFCLHVGFQ-GOFZSMSOSA-N. The full InChI is InChI=1S/C70H58B2N6O2S2.C5H12.2C2H6/c1-5-47(3)45-79-55-39-35-49(36-40-55)65-63-64(68(58(44-74)70-76-60-32-20-22-34-62(60)82-70)77(65)71(51-23-11-7-12-24-51)52-25-13-8-14-26-52)66(50-37-41-56(42-38-50)80-46-48(4)6-2)78(72(53-27-15-9-16-28-53)54-29-17-10-18-30-54)67(63)57(43-73)69-75-59-31-19-21-33-61(59)81-69;1-3-5-4-2;2*1-2/h7-42,47-48H,5-6,45-46H2,1-4H3;3-5H2,1-2H3;2*1-2H3/b67-57-,68-58-;;;.
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(diphenylboranyl)-1,4-bis[4-(2-methylbutoxy)phenyl]pyrrolo[3,4-c]pyrrol-3-ylidene]acetonitrile;ethane;pentane?
(2Z)-2-(1,3-benzothiazol-2-yl)-2-[(6Z)-6-[1,3-benzothiazol-2-yl(cyano)methylidene]-2,5-bis(diphenylboranyl)-1,4-bis[4-(2-methylbutoxy)phenyl]pyrrolo[3,4-c]pyrrol-3-ylidene]acetonitrile;ethane;pentane has a molecular weight of 1233.32 g/mol, XLogP of 16.85, 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(diphenylboranyl)-1,4-bis[4-(2-methylbutoxy)phenyl]pyrrolo[3,4-c]pyrrol-3-ylidene]acetonitrile;ethane;pentane is sourced from PubChem (CID 145027697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).