tris[4-[2-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrol-5-yl]-2,6-dimethylphenyl]borane

C84H108BN3S18 — CID 46896098

IUPACtris[4-[2-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrol-5-yl]-2,6-dimethylphenyl]borane
SMILESCCCCCCSC1=C(SCCCCCC)SC(=C2Sc3cn(-c4cc(C)c(B(c5c(C)cc(-n6cc7c(c6)SC(=C6SC(SCCCCCC)=C(SCCCCCC)S6)S7)cc5C)c5c(C)cc(-n6cc7c(c6)SC(=C6SC(SCCCCCC)=C(SCCCCCC)S6)S7)cc5C)c(C)c4)cc3S2)S1
InChIInChI=1S/C84H108BN3S18/c1-13-19-25-31-37-89-73-74(90-38-32-26-20-14-2)102-82(101-73)79-95-64-49-86(50-65(64)96-79)61-43-55(7)70(56(8)44-61)85(71-57(9)45-62(46-58(71)10)87-51-66-67(52-87)98-80(97-66)83-103-75(91-39-33-27-21-15-3)76(104-83)92-40-34-28-22-16-4)72-59(11)47-63(48-60(72)12)88-53-68-69(54-88)100-81(99-68)84-105-77(93-41-35-29-23-17-5)78(106-84)94-42-36-30-24-18-6/h43-54H,13-42H2,1-12H3
InChIKeyUFDNGZOEWRGVGV-UHFFFAOYSA-N
MW1747.83 g/mol
LogP32.10
Rot. Bonds42

About tris[4-[2-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrol-5-yl]-2,6-dimethylphenyl]borane

tris[4-[2-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrol-5-yl]-2,6-dimethylphenyl]borane (PubChem CID 46896098) has the molecular formula C84H108BN3S18 and a molecular weight of 1747.83 g/mol. Its IUPAC name is tris[4-[2-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrol-5-yl]-2,6-dimethylphenyl]borane.

Molecular Properties

Compound Nametris[4-[2-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrol-5-yl]-2,6-dimethylphenyl]borane
PubChem CID46896098
Molecular FormulaC84H108BN3S18
Molecular Weight1747.83 g/mol
Exact Mass1745.36
IUPAC Nametris[4-[2-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrol-5-yl]-2,6-dimethylphenyl]borane
SMILESCCCCCCSC1=C(SCCCCCC)SC(=C2Sc3cn(-c4cc(C)c(B(c5c(C)cc(-n6cc7c(c6)SC(=C6SC(SCCCCCC)=C(SCCCCCC)S6)S7)cc5C)c5c(C)cc(-n6cc7c(c6)SC(=C6SC(SCCCCCC)=C(SCCCCCC)S6)S7)cc5C)c(C)c4)cc3S2)S1
InChIInChI=1S/C84H108BN3S18/c1-13-19-25-31-37-89-73-74(90-38-32-26-20-14-2)102-82(101-73)79-95-64-49-86(50-65(64)96-79)61-43-55(7)70(56(8)44-61)85(71-57(9)45-62(46-58(71)10)87-51-66-67(52-87)98-80(97-66)83-103-75(91-39-33-27-21-15-3)76(104-83)92-40-34-28-22-16-4)72-59(11)47-63(48-60(72)12)88-53-68-69(54-88)100-81(99-68)84-105-77(93-41-35-29-23-17-5)78(106-84)94-42-36-30-24-18-6/h43-54H,13-42H2,1-12H3
InChIKeyUFDNGZOEWRGVGV-UHFFFAOYSA-N
XLogP32.10
TPSA14.79 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds42
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001747.83
LogP ≤ 532.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tris[4-[2-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrol-5-yl]-2,6-dimethylphenyl]borane?
The IUPAC name of tris[4-[2-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrol-5-yl]-2,6-dimethylphenyl]borane (CID 46896098) is tris[4-[2-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrol-5-yl]-2,6-dimethylphenyl]borane.
What is the SMILES notation for tris[4-[2-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrol-5-yl]-2,6-dimethylphenyl]borane?
The canonical SMILES for tris[4-[2-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrol-5-yl]-2,6-dimethylphenyl]borane is CCCCCCSC1=C(SCCCCCC)SC(=C2Sc3cn(-c4cc(C)c(B(c5c(C)cc(-n6cc7c(c6)SC(=C6SC(SCCCCCC)=C(SCCCCCC)S6)S7)cc5C)c5c(C)cc(-n6cc7c(c6)SC(=C6SC(SCCCCCC)=C(SCCCCCC)S6)S7)cc5C)c(C)c4)cc3S2)S1.
What is the InChIKey of tris[4-[2-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrol-5-yl]-2,6-dimethylphenyl]borane?
The InChIKey is UFDNGZOEWRGVGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H108BN3S18/c1-13-19-25-31-37-89-73-74(90-38-32-26-20-14-2)102-82(101-73)79-95-64-49-86(50-65(64)96-79)61-43-55(7)70(56(8)44-61)85(71-57(9)45-62(46-58(71)10)87-51-66-67(52-87)98-80(97-66)83-103-75(91-39-33-27-21-15-3)76(104-83)92-40-34-28-22-16-4)72-59(11)47-63(48-60(72)12)88-53-68-69(54-88)100-81(99-68)84-105-77(93-41-35-29-23-17-5)78(106-84)94-42-36-30-24-18-6/h43-54H,13-42H2,1-12H3.
What are the key properties of tris[4-[2-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrol-5-yl]-2,6-dimethylphenyl]borane?
tris[4-[2-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrol-5-yl]-2,6-dimethylphenyl]borane has a molecular weight of 1747.83 g/mol, XLogP of 32.10, 42 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for tris[4-[2-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrol-5-yl]-2,6-dimethylphenyl]borane is sourced from PubChem (CID 46896098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).