5-[4-[(3Z,6Z)-3,6-bis[cyano-(5,6-dimethyl-1,3-benzothiazol-2-yl)methylidene]-2,5-bis(dibutylboranyl)-4-[4-[5-oxo-5-(trifluoromethylsulfonylamino)pentoxy]phenyl]pyrrolo[3,4-c]pyrrol-1-yl]phenoxy]-N-(trifluoromethylsulfanyl)pentanamide

C68H78B2F6N8O6S4 — CID 149331002

IUPAC5-[4-[(3Z,6Z)-3,6-bis[cyano-(5,6-dimethyl-1,3-benzothiazol-2-yl)methylidene]-2,5-bis(dibutylboranyl)-4-[4-[5-oxo-5-(trifluoromethylsulfonylamino)pentoxy]phenyl]pyrrolo[3,4-c]pyrrol-1-yl]phenoxy]-N-(trifluoromethylsulfanyl)pentanamide
SMILESCCCCB(CCCC)n1c(-c2ccc(OCCCCC(=O)NSC(F)(F)F)cc2)c2/c(=C(\C#N)c3nc4cc(C)c(C)cc4s3)n(B(CCCC)CCCC)c(-c3ccc(OCCCCC(=O)NS(=O)(=O)C(F)(F)F)cc3)c2/c1=C(\C#N)c1nc2cc(C)c(C)cc2s1
InChIInChI=1S/C68H78B2F6N8O6S4/c1-9-13-31-69(32-14-10-2)83-61(47-23-27-49(28-24-47)89-35-19-17-21-57(85)81-93-67(71,72)73)59-60(64(83)52(42-78)66-80-54-38-44(6)46(8)40-56(54)92-66)62(48-25-29-50(30-26-48)90-36-20-18-22-58(86)82-94(87,88)68(74,75)76)84(70(33-15-11-3)34-16-12-4)63(59)51(41-77)65-79-53-37-43(5)45(7)39-55(53)91-65/h23-30,37-40H,9-22,31-36H2,1-8H3,(H,81,85)(H,82,86)/b63-51-,64-52-
InChIKeyYCHPPZKLCDGISA-MNCJSHNPSA-N
MW1367.30 g/mol
LogP16.90
Rot. Bonds32

About 5-[4-[(3Z,6Z)-3,6-bis[cyano-(5,6-dimethyl-1,3-benzothiazol-2-yl)methylidene]-2,5-bis(dibutylboranyl)-4-[4-[5-oxo-5-(trifluoromethylsulfonylamino)pentoxy]phenyl]pyrrolo[3,4-c]pyrrol-1-yl]phenoxy]-N-(trifluoromethylsulfanyl)pentanamide

5-[4-[(3Z,6Z)-3,6-bis[cyano-(5,6-dimethyl-1,3-benzothiazol-2-yl)methylidene]-2,5-bis(dibutylboranyl)-4-[4-[5-oxo-5-(trifluoromethylsulfonylamino)pentoxy]phenyl]pyrrolo[3,4-c]pyrrol-1-yl]phenoxy]-N-(trifluoromethylsulfanyl)pentanamide (PubChem CID 149331002) has the molecular formula C68H78B2F6N8O6S4 and a molecular weight of 1367.30 g/mol. Its IUPAC name is 5-[4-[(3Z,6Z)-3,6-bis[cyano-(5,6-dimethyl-1,3-benzothiazol-2-yl)methylidene]-2,5-bis(dibutylboranyl)-4-[4-[5-oxo-5-(trifluoromethylsulfonylamino)pentoxy]phenyl]pyrrolo[3,4-c]pyrrol-1-yl]phenoxy]-N-(trifluoromethylsulfanyl)pentanamide.

Molecular Properties

Compound Name5-[4-[(3Z,6Z)-3,6-bis[cyano-(5,6-dimethyl-1,3-benzothiazol-2-yl)methylidene]-2,5-bis(dibutylboranyl)-4-[4-[5-oxo-5-(trifluoromethylsulfonylamino)pentoxy]phenyl]pyrrolo[3,4-c]pyrrol-1-yl]phenoxy]-N-(trifluoromethylsulfanyl)pentanamide
PubChem CID149331002
Molecular FormulaC68H78B2F6N8O6S4
Molecular Weight1367.30 g/mol
Exact Mass1366.50
IUPAC Name5-[4-[(3Z,6Z)-3,6-bis[cyano-(5,6-dimethyl-1,3-benzothiazol-2-yl)methylidene]-2,5-bis(dibutylboranyl)-4-[4-[5-oxo-5-(trifluoromethylsulfonylamino)pentoxy]phenyl]pyrrolo[3,4-c]pyrrol-1-yl]phenoxy]-N-(trifluoromethylsulfanyl)pentanamide
SMILESCCCCB(CCCC)n1c(-c2ccc(OCCCCC(=O)NSC(F)(F)F)cc2)c2/c(=C(\C#N)c3nc4cc(C)c(C)cc4s3)n(B(CCCC)CCCC)c(-c3ccc(OCCCCC(=O)NS(=O)(=O)C(F)(F)F)cc3)c2/c1=C(\C#N)c1nc2cc(C)c(C)cc2s1
InChIInChI=1S/C68H78B2F6N8O6S4/c1-9-13-31-69(32-14-10-2)83-61(47-23-27-49(28-24-47)89-35-19-17-21-57(85)81-93-67(71,72)73)59-60(64(83)52(42-78)66-80-54-38-44(6)46(8)40-56(54)92-66)62(48-25-29-50(30-26-48)90-36-20-18-22-58(86)82-94(87,88)68(74,75)76)84(70(33-15-11-3)34-16-12-4)63(59)51(41-77)65-79-53-37-43(5)45(7)39-55(53)91-65/h23-30,37-40H,9-22,31-36H2,1-8H3,(H,81,85)(H,82,86)/b63-51-,64-52-
InChIKeyYCHPPZKLCDGISA-MNCJSHNPSA-N
XLogP16.90
TPSA194.02 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds32
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001367.30
LogP ≤ 516.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 5-[4-[(3Z,6Z)-3,6-bis[cyano-(5,6-dimethyl-1,3-benzothiazol-2-yl)methylidene]-2,5-bis(dibutylboranyl)-4-[4-[5-oxo-5-(trifluoromethylsulfonylamino)pentoxy]phenyl]pyrrolo[3,4-c]pyrrol-1-yl]phenoxy]-N-(trifluoromethylsulfanyl)pentanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(3Z,6Z)-3,6-bis[cyano-(5,6-dimethyl-1,3-benzothiazol-2-yl)methylidene]-2,5-bis(dibutylboranyl)-4-[4-[5-oxo-5-(trifluoromethylsulfonylamino)pentoxy]phenyl]pyrrolo[3,4-c]pyrrol-1-yl]phenoxy]-N-(trifluoromethylsulfanyl)pentanamide?
The IUPAC name of 5-[4-[(3Z,6Z)-3,6-bis[cyano-(5,6-dimethyl-1,3-benzothiazol-2-yl)methylidene]-2,5-bis(dibutylboranyl)-4-[4-[5-oxo-5-(trifluoromethylsulfonylamino)pentoxy]phenyl]pyrrolo[3,4-c]pyrrol-1-yl]phenoxy]-N-(trifluoromethylsulfanyl)pentanamide (CID 149331002) is 5-[4-[(3Z,6Z)-3,6-bis[cyano-(5,6-dimethyl-1,3-benzothiazol-2-yl)methylidene]-2,5-bis(dibutylboranyl)-4-[4-[5-oxo-5-(trifluoromethylsulfonylamino)pentoxy]phenyl]pyrrolo[3,4-c]pyrrol-1-yl]phenoxy]-N-(trifluoromethylsulfanyl)pentanamide.
What is the SMILES notation for 5-[4-[(3Z,6Z)-3,6-bis[cyano-(5,6-dimethyl-1,3-benzothiazol-2-yl)methylidene]-2,5-bis(dibutylboranyl)-4-[4-[5-oxo-5-(trifluoromethylsulfonylamino)pentoxy]phenyl]pyrrolo[3,4-c]pyrrol-1-yl]phenoxy]-N-(trifluoromethylsulfanyl)pentanamide?
The canonical SMILES for 5-[4-[(3Z,6Z)-3,6-bis[cyano-(5,6-dimethyl-1,3-benzothiazol-2-yl)methylidene]-2,5-bis(dibutylboranyl)-4-[4-[5-oxo-5-(trifluoromethylsulfonylamino)pentoxy]phenyl]pyrrolo[3,4-c]pyrrol-1-yl]phenoxy]-N-(trifluoromethylsulfanyl)pentanamide is CCCCB(CCCC)n1c(-c2ccc(OCCCCC(=O)NSC(F)(F)F)cc2)c2/c(=C(\C#N)c3nc4cc(C)c(C)cc4s3)n(B(CCCC)CCCC)c(-c3ccc(OCCCCC(=O)NS(=O)(=O)C(F)(F)F)cc3)c2/c1=C(\C#N)c1nc2cc(C)c(C)cc2s1.
What is the InChIKey of 5-[4-[(3Z,6Z)-3,6-bis[cyano-(5,6-dimethyl-1,3-benzothiazol-2-yl)methylidene]-2,5-bis(dibutylboranyl)-4-[4-[5-oxo-5-(trifluoromethylsulfonylamino)pentoxy]phenyl]pyrrolo[3,4-c]pyrrol-1-yl]phenoxy]-N-(trifluoromethylsulfanyl)pentanamide?
The InChIKey is YCHPPZKLCDGISA-MNCJSHNPSA-N. The full InChI is InChI=1S/C68H78B2F6N8O6S4/c1-9-13-31-69(32-14-10-2)83-61(47-23-27-49(28-24-47)89-35-19-17-21-57(85)81-93-67(71,72)73)59-60(64(83)52(42-78)66-80-54-38-44(6)46(8)40-56(54)92-66)62(48-25-29-50(30-26-48)90-36-20-18-22-58(86)82-94(87,88)68(74,75)76)84(70(33-15-11-3)34-16-12-4)63(59)51(41-77)65-79-53-37-43(5)45(7)39-55(53)91-65/h23-30,37-40H,9-22,31-36H2,1-8H3,(H,81,85)(H,82,86)/b63-51-,64-52-.
What are the key properties of 5-[4-[(3Z,6Z)-3,6-bis[cyano-(5,6-dimethyl-1,3-benzothiazol-2-yl)methylidene]-2,5-bis(dibutylboranyl)-4-[4-[5-oxo-5-(trifluoromethylsulfonylamino)pentoxy]phenyl]pyrrolo[3,4-c]pyrrol-1-yl]phenoxy]-N-(trifluoromethylsulfanyl)pentanamide?
5-[4-[(3Z,6Z)-3,6-bis[cyano-(5,6-dimethyl-1,3-benzothiazol-2-yl)methylidene]-2,5-bis(dibutylboranyl)-4-[4-[5-oxo-5-(trifluoromethylsulfonylamino)pentoxy]phenyl]pyrrolo[3,4-c]pyrrol-1-yl]phenoxy]-N-(trifluoromethylsulfanyl)pentanamide has a molecular weight of 1367.30 g/mol, XLogP of 16.90, 32 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(3Z,6Z)-3,6-bis[cyano-(5,6-dimethyl-1,3-benzothiazol-2-yl)methylidene]-2,5-bis(dibutylboranyl)-4-[4-[5-oxo-5-(trifluoromethylsulfonylamino)pentoxy]phenyl]pyrrolo[3,4-c]pyrrol-1-yl]phenoxy]-N-(trifluoromethylsulfanyl)pentanamide is sourced from PubChem (CID 149331002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).