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

C44H54BNS6 — CID 46896097

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

[4-[2-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrol-5-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane (PubChem CID 46896097) has the molecular formula C44H54BNS6 and a molecular weight of 800.14 g/mol. Its IUPAC name is [4-[2-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrol-5-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane.

Molecular Properties

• Compound Name: [4-[2-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrol-5-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane
• PubChem CID: 46896097
• Molecular Formula: C44H54BNS6
• Molecular Weight: 800.14 g/mol
• Exact Mass: 799.27
• IUPAC Name: [4-[2-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrol-5-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane
• SMILES: CCCCCCSC1=C(SCCCCCC)SC(=C2Sc3cn(-c4ccc(B(c5c(C)cc(C)cc5C)c5c(C)cc(C)cc5C)cc4)cc3S2)S1
• InChI: InChI=1S/C44H54BNS6/c1-9-11-13-15-21-47-41-42(48-22-16-14-12-10-2)52-44(51-41)43-49-37-27-46(28-38(37)50-43)36-19-17-35(18-20-36)45(39-31(5)23-29(3)24-32(39)6)40-33(7)25-30(4)26-34(40)8/h17-20,23-28H,9-16,21-22H2,1-8H3
• InChIKey: UXVVNUYSEAZTFT-UHFFFAOYSA-N
• XLogP: 13.40
• TPSA: 4.93 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.14
LogP ≤ 5	13.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrol-5-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane?

The IUPAC name of [4-[2-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrol-5-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane (CID 46896097) is [4-[2-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrol-5-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane.

What is the SMILES notation for [4-[2-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrol-5-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane?

The canonical SMILES for [4-[2-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrol-5-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane is CCCCCCSC1=C(SCCCCCC)SC(=C2Sc3cn(-c4ccc(B(c5c(C)cc(C)cc5C)c5c(C)cc(C)cc5C)cc4)cc3S2)S1.

What is the InChIKey of [4-[2-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrol-5-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane?

The InChIKey is UXVVNUYSEAZTFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H54BNS6/c1-9-11-13-15-21-47-41-42(48-22-16-14-12-10-2)52-44(51-41)43-49-37-27-46(28-38(37)50-43)36-19-17-35(18-20-36)45(39-31(5)23-29(3)24-32(39)6)40-33(7)25-30(4)26-34(40)8/h17-20,23-28H,9-16,21-22H2,1-8H3.

What are the key properties of [4-[2-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrol-5-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane?

[4-[2-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrol-5-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane has a molecular weight of 800.14 g/mol, XLogP of 13.40, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrol-5-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane is sourced from PubChem (CID 46896097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).