(2Z)-2-(1,3-benzothiazol-2-yl)-2-[(6E)-6-[1,3-benzothiazol-2-yl(isocyano)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-3-ylidene]acetonitrile

C95H108B2N6O2S2 — CID 140934730

IUPAC(2Z)-2-(1,3-benzothiazol-2-yl)-2-[(6E)-6-[1,3-benzothiazol-2-yl(isocyano)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-3-ylidene]acetonitrile
SMILES[C-]#[N+]/C(c1nc2ccccc2s1)=c1\c2c(-c3ccc(OCC(CCC(C)CC(C)(C)C)C(C)CC(C)(C)C)cc3)n(B(c3ccccc3)c3ccccc3)/c(=C(/C#N)c3nc4ccccc4s3)c2c(-c2ccc(OCC(CCC(C)C(C)(C)C)C(C)CC(C)(C)C)cc2)n1B(c1ccccc1)c1ccccc1
InChIInChI=1S/C95H108B2N6O2S2/c1-64(58-92(5,6)7)46-48-70(65(2)59-93(8,9)10)62-104-76-56-52-69(53-57-76)87-84-83(88(78(61-98)90-100-79-42-30-32-44-81(79)106-90)102(87)96(72-34-22-18-23-35-72)73-36-24-19-25-37-73)86(68-50-54-77(55-51-68)105-63-71(66(3)60-94(11,12)13)49-47-67(4)95(14,15)16)103(97(74-38-26-20-27-39-74)75-40-28-21-29-41-75)89(84)85(99-17)91-101-80-43-31-33-45-82(80)107-91/h18-45,50-57,64-67,70-71H,46-49,58-60,62-63H2,1-16H3/b88-78-,89-85+
InChIKeyCZALJVGSGZKLQH-VGGJKYQHSA-N
MW1451.71 g/mol
LogP21.55
Rot. Bonds27

About (2Z)-2-(1,3-benzothiazol-2-yl)-2-[(6E)-6-[1,3-benzothiazol-2-yl(isocyano)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-3-ylidene]acetonitrile

(2Z)-2-(1,3-benzothiazol-2-yl)-2-[(6E)-6-[1,3-benzothiazol-2-yl(isocyano)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-3-ylidene]acetonitrile (PubChem CID 140934730) 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-[(6E)-6-[1,3-benzothiazol-2-yl(isocyano)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-3-ylidene]acetonitrile.

Molecular Properties

Compound Name(2Z)-2-(1,3-benzothiazol-2-yl)-2-[(6E)-6-[1,3-benzothiazol-2-yl(isocyano)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-3-ylidene]acetonitrile
PubChem CID140934730
Molecular FormulaC95H108B2N6O2S2
Molecular Weight1451.71 g/mol
Exact Mass1450.82
IUPAC Name(2Z)-2-(1,3-benzothiazol-2-yl)-2-[(6E)-6-[1,3-benzothiazol-2-yl(isocyano)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-3-ylidene]acetonitrile
SMILES[C-]#[N+]/C(c1nc2ccccc2s1)=c1\c2c(-c3ccc(OCC(CCC(C)CC(C)(C)C)C(C)CC(C)(C)C)cc3)n(B(c3ccccc3)c3ccccc3)/c(=C(/C#N)c3nc4ccccc4s3)c2c(-c2ccc(OCC(CCC(C)C(C)(C)C)C(C)CC(C)(C)C)cc2)n1B(c1ccccc1)c1ccccc1
InChIInChI=1S/C95H108B2N6O2S2/c1-64(58-92(5,6)7)46-48-70(65(2)59-93(8,9)10)62-104-76-56-52-69(53-57-76)87-84-83(88(78(61-98)90-100-79-42-30-32-44-81(79)106-90)102(87)96(72-34-22-18-23-35-72)73-36-24-19-25-37-73)86(68-50-54-77(55-51-68)105-63-71(66(3)60-94(11,12)13)49-47-67(4)95(14,15)16)103(97(74-38-26-20-27-39-74)75-40-28-21-29-41-75)89(84)85(99-17)91-101-80-43-31-33-45-82(80)107-91/h18-45,50-57,64-67,70-71H,46-49,58-60,62-63H2,1-16H3/b88-78-,89-85+
InChIKeyCZALJVGSGZKLQH-VGGJKYQHSA-N
XLogP21.55
TPSA82.25 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds27
Heavy Atoms107
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001451.71
LogP ≤ 521.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2Z)-2-(1,3-benzothiazol-2-yl)-2-[(6E)-6-[1,3-benzothiazol-2-yl(isocyano)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-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-[(6E)-6-[1,3-benzothiazol-2-yl(isocyano)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-3-ylidene]acetonitrile?
The IUPAC name of (2Z)-2-(1,3-benzothiazol-2-yl)-2-[(6E)-6-[1,3-benzothiazol-2-yl(isocyano)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-3-ylidene]acetonitrile (CID 140934730) is (2Z)-2-(1,3-benzothiazol-2-yl)-2-[(6E)-6-[1,3-benzothiazol-2-yl(isocyano)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-3-ylidene]acetonitrile.
What is the SMILES notation for (2Z)-2-(1,3-benzothiazol-2-yl)-2-[(6E)-6-[1,3-benzothiazol-2-yl(isocyano)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-3-ylidene]acetonitrile?
The canonical SMILES for (2Z)-2-(1,3-benzothiazol-2-yl)-2-[(6E)-6-[1,3-benzothiazol-2-yl(isocyano)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-3-ylidene]acetonitrile is [C-]#[N+]/C(c1nc2ccccc2s1)=c1\c2c(-c3ccc(OCC(CCC(C)CC(C)(C)C)C(C)CC(C)(C)C)cc3)n(B(c3ccccc3)c3ccccc3)/c(=C(/C#N)c3nc4ccccc4s3)c2c(-c2ccc(OCC(CCC(C)C(C)(C)C)C(C)CC(C)(C)C)cc2)n1B(c1ccccc1)c1ccccc1.
What is the InChIKey of (2Z)-2-(1,3-benzothiazol-2-yl)-2-[(6E)-6-[1,3-benzothiazol-2-yl(isocyano)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-3-ylidene]acetonitrile?
The InChIKey is CZALJVGSGZKLQH-VGGJKYQHSA-N. The full InChI is InChI=1S/C95H108B2N6O2S2/c1-64(58-92(5,6)7)46-48-70(65(2)59-93(8,9)10)62-104-76-56-52-69(53-57-76)87-84-83(88(78(61-98)90-100-79-42-30-32-44-81(79)106-90)102(87)96(72-34-22-18-23-35-72)73-36-24-19-25-37-73)86(68-50-54-77(55-51-68)105-63-71(66(3)60-94(11,12)13)49-47-67(4)95(14,15)16)103(97(74-38-26-20-27-39-74)75-40-28-21-29-41-75)89(84)85(99-17)91-101-80-43-31-33-45-82(80)107-91/h18-45,50-57,64-67,70-71H,46-49,58-60,62-63H2,1-16H3/b88-78-,89-85+.
What are the key properties of (2Z)-2-(1,3-benzothiazol-2-yl)-2-[(6E)-6-[1,3-benzothiazol-2-yl(isocyano)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-3-ylidene]acetonitrile?
(2Z)-2-(1,3-benzothiazol-2-yl)-2-[(6E)-6-[1,3-benzothiazol-2-yl(isocyano)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-3-ylidene]acetonitrile has a molecular weight of 1451.71 g/mol, XLogP of 21.55, 27 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(1,3-benzothiazol-2-yl)-2-[(6E)-6-[1,3-benzothiazol-2-yl(isocyano)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-3-ylidene]acetonitrile is sourced from PubChem (CID 140934730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).