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

C95H108B2N6O2S2 — CID 153075010

IUPAC(2Z)-2-(1,3-benzothiazol-2-yl)-2-[(3Z)-3-[1,3-benzothiazol-2-yl(cyano)methylidene]-4-[4-[2-(4,4-dimethylpentan-2-yl)-5,6,6-trimethylheptoxy]phenyl]-1-[4-[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctoxy]phenyl]-2,5-bis(diphenylboranyl)pyrrolo[3,4-c]pyrrol-6-ylidene]acetonitrile
SMILESCC(CCC(COc1ccc(-c2c3/c(=C(\C#N)c4nc5ccccc5s4)n(B(c4ccccc4)c4ccccc4)c(-c4ccc(OCC(CCC(C)C(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/C95H108B2N6O2S2/c1-64(57-92(5,6)7)45-47-70(65(2)58-93(8,9)10)62-104-76-53-49-68(50-54-76)86-84-85(89(79(61-99)91-101-81-42-30-32-44-83(81)107-91)102(86)96(72-33-21-17-22-34-72)73-35-23-18-24-36-73)87(69-51-55-77(56-52-69)105-63-71(66(3)59-94(11,12)13)48-46-67(4)95(14,15)16)103(97(74-37-25-19-26-38-74)75-39-27-20-28-40-75)88(84)78(60-98)90-100-80-41-29-31-43-82(80)106-90/h17-44,49-56,64-67,70-71H,45-48,57-59,62-63H2,1-16H3/b88-78-,89-79-
InChIKeyVMCUUYDQIYZLNK-FJTCEMCPSA-N
MW1451.71 g/mol
LogP21.20
Rot. Bonds27

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

(2Z)-2-(1,3-benzothiazol-2-yl)-2-[(3Z)-3-[1,3-benzothiazol-2-yl(cyano)methylidene]-4-[4-[2-(4,4-dimethylpentan-2-yl)-5,6,6-trimethylheptoxy]phenyl]-1-[4-[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctoxy]phenyl]-2,5-bis(diphenylboranyl)pyrrolo[3,4-c]pyrrol-6-ylidene]acetonitrile (PubChem CID 153075010) has the molecular formula C95H108B2N6O2S2 and a molecular weight of 1451.71 g/mol. Its IUPAC name is (2Z)-2-(1,3-benzothiazol-2-yl)-2-[(3Z)-3-[1,3-benzothiazol-2-yl(cyano)methylidene]-4-[4-[2-(4,4-dimethylpentan-2-yl)-5,6,6-trimethylheptoxy]phenyl]-1-[4-[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctoxy]phenyl]-2,5-bis(diphenylboranyl)pyrrolo[3,4-c]pyrrol-6-ylidene]acetonitrile.

Molecular Properties

Compound Name(2Z)-2-(1,3-benzothiazol-2-yl)-2-[(3Z)-3-[1,3-benzothiazol-2-yl(cyano)methylidene]-4-[4-[2-(4,4-dimethylpentan-2-yl)-5,6,6-trimethylheptoxy]phenyl]-1-[4-[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctoxy]phenyl]-2,5-bis(diphenylboranyl)pyrrolo[3,4-c]pyrrol-6-ylidene]acetonitrile
PubChem CID153075010
Molecular FormulaC95H108B2N6O2S2
Molecular Weight1451.71 g/mol
Exact Mass1450.82
IUPAC Name(2Z)-2-(1,3-benzothiazol-2-yl)-2-[(3Z)-3-[1,3-benzothiazol-2-yl(cyano)methylidene]-4-[4-[2-(4,4-dimethylpentan-2-yl)-5,6,6-trimethylheptoxy]phenyl]-1-[4-[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctoxy]phenyl]-2,5-bis(diphenylboranyl)pyrrolo[3,4-c]pyrrol-6-ylidene]acetonitrile
SMILESCC(CCC(COc1ccc(-c2c3/c(=C(\C#N)c4nc5ccccc5s4)n(B(c4ccccc4)c4ccccc4)c(-c4ccc(OCC(CCC(C)C(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/C95H108B2N6O2S2/c1-64(57-92(5,6)7)45-47-70(65(2)58-93(8,9)10)62-104-76-53-49-68(50-54-76)86-84-85(89(79(61-99)91-101-81-42-30-32-44-83(81)107-91)102(86)96(72-33-21-17-22-34-72)73-35-23-18-24-36-73)87(69-51-55-77(56-52-69)105-63-71(66(3)59-94(11,12)13)48-46-67(4)95(14,15)16)103(97(74-37-25-19-26-38-74)75-39-27-20-28-40-75)88(84)78(60-98)90-100-80-41-29-31-43-82(80)106-90/h17-44,49-56,64-67,70-71H,45-48,57-59,62-63H2,1-16H3/b88-78-,89-79-
InChIKeyVMCUUYDQIYZLNK-FJTCEMCPSA-N
XLogP21.20
TPSA101.68 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds27
Heavy Atoms107
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001451.71
LogP ≤ 521.20
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-[(3Z)-3-[1,3-benzothiazol-2-yl(cyano)methylidene]-4-[4-[2-(4,4-dimethylpentan-2-yl)-5,6,6-trimethylheptoxy]phenyl]-1-[4-[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctoxy]phenyl]-2,5-bis(diphenylboranyl)pyrrolo[3,4-c]pyrrol-6-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-[(3Z)-3-[1,3-benzothiazol-2-yl(cyano)methylidene]-4-[4-[2-(4,4-dimethylpentan-2-yl)-5,6,6-trimethylheptoxy]phenyl]-1-[4-[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctoxy]phenyl]-2,5-bis(diphenylboranyl)pyrrolo[3,4-c]pyrrol-6-ylidene]acetonitrile?
The IUPAC name of (2Z)-2-(1,3-benzothiazol-2-yl)-2-[(3Z)-3-[1,3-benzothiazol-2-yl(cyano)methylidene]-4-[4-[2-(4,4-dimethylpentan-2-yl)-5,6,6-trimethylheptoxy]phenyl]-1-[4-[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctoxy]phenyl]-2,5-bis(diphenylboranyl)pyrrolo[3,4-c]pyrrol-6-ylidene]acetonitrile (CID 153075010) is (2Z)-2-(1,3-benzothiazol-2-yl)-2-[(3Z)-3-[1,3-benzothiazol-2-yl(cyano)methylidene]-4-[4-[2-(4,4-dimethylpentan-2-yl)-5,6,6-trimethylheptoxy]phenyl]-1-[4-[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctoxy]phenyl]-2,5-bis(diphenylboranyl)pyrrolo[3,4-c]pyrrol-6-ylidene]acetonitrile.
What is the SMILES notation for (2Z)-2-(1,3-benzothiazol-2-yl)-2-[(3Z)-3-[1,3-benzothiazol-2-yl(cyano)methylidene]-4-[4-[2-(4,4-dimethylpentan-2-yl)-5,6,6-trimethylheptoxy]phenyl]-1-[4-[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctoxy]phenyl]-2,5-bis(diphenylboranyl)pyrrolo[3,4-c]pyrrol-6-ylidene]acetonitrile?
The canonical SMILES for (2Z)-2-(1,3-benzothiazol-2-yl)-2-[(3Z)-3-[1,3-benzothiazol-2-yl(cyano)methylidene]-4-[4-[2-(4,4-dimethylpentan-2-yl)-5,6,6-trimethylheptoxy]phenyl]-1-[4-[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctoxy]phenyl]-2,5-bis(diphenylboranyl)pyrrolo[3,4-c]pyrrol-6-ylidene]acetonitrile is CC(CCC(COc1ccc(-c2c3/c(=C(\C#N)c4nc5ccccc5s4)n(B(c4ccccc4)c4ccccc4)c(-c4ccc(OCC(CCC(C)C(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-[(3Z)-3-[1,3-benzothiazol-2-yl(cyano)methylidene]-4-[4-[2-(4,4-dimethylpentan-2-yl)-5,6,6-trimethylheptoxy]phenyl]-1-[4-[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctoxy]phenyl]-2,5-bis(diphenylboranyl)pyrrolo[3,4-c]pyrrol-6-ylidene]acetonitrile?
The InChIKey is VMCUUYDQIYZLNK-FJTCEMCPSA-N. The full InChI is InChI=1S/C95H108B2N6O2S2/c1-64(57-92(5,6)7)45-47-70(65(2)58-93(8,9)10)62-104-76-53-49-68(50-54-76)86-84-85(89(79(61-99)91-101-81-42-30-32-44-83(81)107-91)102(86)96(72-33-21-17-22-34-72)73-35-23-18-24-36-73)87(69-51-55-77(56-52-69)105-63-71(66(3)59-94(11,12)13)48-46-67(4)95(14,15)16)103(97(74-37-25-19-26-38-74)75-39-27-20-28-40-75)88(84)78(60-98)90-100-80-41-29-31-43-82(80)106-90/h17-44,49-56,64-67,70-71H,45-48,57-59,62-63H2,1-16H3/b88-78-,89-79-.
What are the key properties of (2Z)-2-(1,3-benzothiazol-2-yl)-2-[(3Z)-3-[1,3-benzothiazol-2-yl(cyano)methylidene]-4-[4-[2-(4,4-dimethylpentan-2-yl)-5,6,6-trimethylheptoxy]phenyl]-1-[4-[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctoxy]phenyl]-2,5-bis(diphenylboranyl)pyrrolo[3,4-c]pyrrol-6-ylidene]acetonitrile?
(2Z)-2-(1,3-benzothiazol-2-yl)-2-[(3Z)-3-[1,3-benzothiazol-2-yl(cyano)methylidene]-4-[4-[2-(4,4-dimethylpentan-2-yl)-5,6,6-trimethylheptoxy]phenyl]-1-[4-[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctoxy]phenyl]-2,5-bis(diphenylboranyl)pyrrolo[3,4-c]pyrrol-6-ylidene]acetonitrile has a molecular weight of 1451.71 g/mol, XLogP of 21.20, 27 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-[(3Z)-3-[1,3-benzothiazol-2-yl(cyano)methylidene]-4-[4-[2-(4,4-dimethylpentan-2-yl)-5,6,6-trimethylheptoxy]phenyl]-1-[4-[2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctoxy]phenyl]-2,5-bis(diphenylboranyl)pyrrolo[3,4-c]pyrrol-6-ylidene]acetonitrile is sourced from PubChem (CID 153075010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).