(2Z)-2-(1,3-benzothiazol-2-yl)-2-[(6Z)-6-[1,3-benzothiazol-2-yl(cyano)methylidene]-1,4-bis[4-[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctoxy]phenyl]-2,5-bis(diphenylboranyl)pyrrolo[3,4-c]pyrrol-3-ylidene]acetonitrile

C96H110B2N6O2S2 — CID 148619615

IUPAC(2Z)-2-(1,3-benzothiazol-2-yl)-2-[(6Z)-6-[1,3-benzothiazol-2-yl(cyano)methylidene]-1,4-bis[4-[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctoxy]phenyl]-2,5-bis(diphenylboranyl)pyrrolo[3,4-c]pyrrol-3-ylidene]acetonitrile
SMILESCC(CCC(COc1ccc(-c2c3/c(=C(\C#N)c4nc5ccccc5s4)n(B(c4ccccc4)c4ccccc4)c(-c4ccc(OCC(CCC(C)CC(C)(C)C)C(C)CC(C)(C)C)cc4)c3/c(=C(\C#N)c3nc4ccccc4s3)n2B(c2ccccc2)c2ccccc2)cc1)C(C)CC(C)(C)C)CC(C)(C)C
InChIInChI=1S/C96H110B2N6O2S2/c1-65(57-93(5,6)7)45-47-71(67(3)59-95(11,12)13)63-105-77-53-49-69(50-54-77)87-85-86(90(80(62-100)92-102-82-42-30-32-44-84(82)108-92)103(87)97(73-33-21-17-22-34-73)74-35-23-18-24-36-74)88(70-51-55-78(56-52-70)106-64-72(68(4)60-96(14,15)16)48-46-66(2)58-94(8,9)10)104(98(75-37-25-19-26-38-75)76-39-27-20-28-40-76)89(85)79(61-99)91-101-81-41-29-31-43-83(81)107-91/h17-44,49-56,65-68,71-72H,45-48,57-60,63-64H2,1-16H3/b89-79-,90-80-
InChIKeyNGABAVGMJAQMDN-VZSUZKMWSA-N
MW1465.73 g/mol
LogP21.59
Rot. Bonds28

About (2Z)-2-(1,3-benzothiazol-2-yl)-2-[(6Z)-6-[1,3-benzothiazol-2-yl(cyano)methylidene]-1,4-bis[4-[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctoxy]phenyl]-2,5-bis(diphenylboranyl)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]-1,4-bis[4-[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctoxy]phenyl]-2,5-bis(diphenylboranyl)pyrrolo[3,4-c]pyrrol-3-ylidene]acetonitrile (PubChem CID 148619615) has the molecular formula C96H110B2N6O2S2 and a molecular weight of 1465.73 g/mol. Its IUPAC name is (2Z)-2-(1,3-benzothiazol-2-yl)-2-[(6Z)-6-[1,3-benzothiazol-2-yl(cyano)methylidene]-1,4-bis[4-[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctoxy]phenyl]-2,5-bis(diphenylboranyl)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]-1,4-bis[4-[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctoxy]phenyl]-2,5-bis(diphenylboranyl)pyrrolo[3,4-c]pyrrol-3-ylidene]acetonitrile
PubChem CID148619615
Molecular FormulaC96H110B2N6O2S2
Molecular Weight1465.73 g/mol
Exact Mass1464.83
IUPAC Name(2Z)-2-(1,3-benzothiazol-2-yl)-2-[(6Z)-6-[1,3-benzothiazol-2-yl(cyano)methylidene]-1,4-bis[4-[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctoxy]phenyl]-2,5-bis(diphenylboranyl)pyrrolo[3,4-c]pyrrol-3-ylidene]acetonitrile
SMILESCC(CCC(COc1ccc(-c2c3/c(=C(\C#N)c4nc5ccccc5s4)n(B(c4ccccc4)c4ccccc4)c(-c4ccc(OCC(CCC(C)CC(C)(C)C)C(C)CC(C)(C)C)cc4)c3/c(=C(\C#N)c3nc4ccccc4s3)n2B(c2ccccc2)c2ccccc2)cc1)C(C)CC(C)(C)C)CC(C)(C)C
InChIInChI=1S/C96H110B2N6O2S2/c1-65(57-93(5,6)7)45-47-71(67(3)59-95(11,12)13)63-105-77-53-49-69(50-54-77)87-85-86(90(80(62-100)92-102-82-42-30-32-44-84(82)108-92)103(87)97(73-33-21-17-22-34-73)74-35-23-18-24-36-74)88(70-51-55-78(56-52-70)106-64-72(68(4)60-96(14,15)16)48-46-66(2)58-94(8,9)10)104(98(75-37-25-19-26-38-75)76-39-27-20-28-40-76)89(85)79(61-99)91-101-81-41-29-31-43-83(81)107-91/h17-44,49-56,65-68,71-72H,45-48,57-60,63-64H2,1-16H3/b89-79-,90-80-
InChIKeyNGABAVGMJAQMDN-VZSUZKMWSA-N
XLogP21.59
TPSA101.68 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds28
Heavy Atoms108
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001465.73
LogP ≤ 521.59
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]-1,4-bis[4-[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctoxy]phenyl]-2,5-bis(diphenylboranyl)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]-1,4-bis[4-[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctoxy]phenyl]-2,5-bis(diphenylboranyl)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]-1,4-bis[4-[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctoxy]phenyl]-2,5-bis(diphenylboranyl)pyrrolo[3,4-c]pyrrol-3-ylidene]acetonitrile (CID 148619615) is (2Z)-2-(1,3-benzothiazol-2-yl)-2-[(6Z)-6-[1,3-benzothiazol-2-yl(cyano)methylidene]-1,4-bis[4-[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctoxy]phenyl]-2,5-bis(diphenylboranyl)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]-1,4-bis[4-[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctoxy]phenyl]-2,5-bis(diphenylboranyl)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]-1,4-bis[4-[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctoxy]phenyl]-2,5-bis(diphenylboranyl)pyrrolo[3,4-c]pyrrol-3-ylidene]acetonitrile is CC(CCC(COc1ccc(-c2c3/c(=C(\C#N)c4nc5ccccc5s4)n(B(c4ccccc4)c4ccccc4)c(-c4ccc(OCC(CCC(C)CC(C)(C)C)C(C)CC(C)(C)C)cc4)c3/c(=C(\C#N)c3nc4ccccc4s3)n2B(c2ccccc2)c2ccccc2)cc1)C(C)CC(C)(C)C)CC(C)(C)C.
What is the InChIKey of (2Z)-2-(1,3-benzothiazol-2-yl)-2-[(6Z)-6-[1,3-benzothiazol-2-yl(cyano)methylidene]-1,4-bis[4-[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctoxy]phenyl]-2,5-bis(diphenylboranyl)pyrrolo[3,4-c]pyrrol-3-ylidene]acetonitrile?
The InChIKey is NGABAVGMJAQMDN-VZSUZKMWSA-N. The full InChI is InChI=1S/C96H110B2N6O2S2/c1-65(57-93(5,6)7)45-47-71(67(3)59-95(11,12)13)63-105-77-53-49-69(50-54-77)87-85-86(90(80(62-100)92-102-82-42-30-32-44-84(82)108-92)103(87)97(73-33-21-17-22-34-73)74-35-23-18-24-36-74)88(70-51-55-78(56-52-70)106-64-72(68(4)60-96(14,15)16)48-46-66(2)58-94(8,9)10)104(98(75-37-25-19-26-38-75)76-39-27-20-28-40-76)89(85)79(61-99)91-101-81-41-29-31-43-83(81)107-91/h17-44,49-56,65-68,71-72H,45-48,57-60,63-64H2,1-16H3/b89-79-,90-80-.
What are the key properties of (2Z)-2-(1,3-benzothiazol-2-yl)-2-[(6Z)-6-[1,3-benzothiazol-2-yl(cyano)methylidene]-1,4-bis[4-[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctoxy]phenyl]-2,5-bis(diphenylboranyl)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]-1,4-bis[4-[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctoxy]phenyl]-2,5-bis(diphenylboranyl)pyrrolo[3,4-c]pyrrol-3-ylidene]acetonitrile has a molecular weight of 1465.73 g/mol, XLogP of 21.59, 28 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]-1,4-bis[4-[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctoxy]phenyl]-2,5-bis(diphenylboranyl)pyrrolo[3,4-c]pyrrol-3-ylidene]acetonitrile is sourced from PubChem (CID 148619615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).