5,10-didodecyl-1,6-diphenyl-[1]benzothiolo[7,6-g][1]benzothiole

C50H64S2 — CID 58151117

IUPAC5,10-didodecyl-1,6-diphenyl-[1]benzothiolo[7,6-g][1]benzothiole
SMILESCCCCCCCCCCCCc1cc2c(cc(CCCCCCCCCCCC)c3c(-c4ccccc4)csc32)c2scc(-c3ccccc3)c12
InChIInChI=1S/C50H64S2/c1-3-5-7-9-11-13-15-17-19-23-33-41-35-43-44(49-47(41)45(37-51-49)39-29-25-21-26-30-39)36-42(34-24-20-18-16-14-12-10-8-6-4-2)48-46(38-52-50(43)48)40-31-27-22-28-32-40/h21-22,25-32,35-38H,3-20,23-24,33-34H2,1-2H3
InChIKeyXAHSZVZFABFDTF-UHFFFAOYSA-N
MW729.20 g/mol
LogP17.53
Rot. Bonds24

About 5,10-didodecyl-1,6-diphenyl-[1]benzothiolo[7,6-g][1]benzothiole

5,10-didodecyl-1,6-diphenyl-[1]benzothiolo[7,6-g][1]benzothiole (PubChem CID 58151117) has the molecular formula C50H64S2 and a molecular weight of 729.20 g/mol. Its IUPAC name is 5,10-didodecyl-1,6-diphenyl-[1]benzothiolo[7,6-g][1]benzothiole.

Molecular Properties

Compound Name5,10-didodecyl-1,6-diphenyl-[1]benzothiolo[7,6-g][1]benzothiole
PubChem CID58151117
Molecular FormulaC50H64S2
Molecular Weight729.20 g/mol
Exact Mass728.44
IUPAC Name5,10-didodecyl-1,6-diphenyl-[1]benzothiolo[7,6-g][1]benzothiole
SMILESCCCCCCCCCCCCc1cc2c(cc(CCCCCCCCCCCC)c3c(-c4ccccc4)csc32)c2scc(-c3ccccc3)c12
InChIInChI=1S/C50H64S2/c1-3-5-7-9-11-13-15-17-19-23-33-41-35-43-44(49-47(41)45(37-51-49)39-29-25-21-26-30-39)36-42(34-24-20-18-16-14-12-10-8-6-4-2)48-46(38-52-50(43)48)40-31-27-22-28-32-40/h21-22,25-32,35-38H,3-20,23-24,33-34H2,1-2H3
InChIKeyXAHSZVZFABFDTF-UHFFFAOYSA-N
XLogP17.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.20
LogP ≤ 517.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,10-didodecyl-1,6-diphenyl-[1]benzothiolo[7,6-g][1]benzothiole?
The IUPAC name of 5,10-didodecyl-1,6-diphenyl-[1]benzothiolo[7,6-g][1]benzothiole (CID 58151117) is 5,10-didodecyl-1,6-diphenyl-[1]benzothiolo[7,6-g][1]benzothiole.
What is the SMILES notation for 5,10-didodecyl-1,6-diphenyl-[1]benzothiolo[7,6-g][1]benzothiole?
The canonical SMILES for 5,10-didodecyl-1,6-diphenyl-[1]benzothiolo[7,6-g][1]benzothiole is CCCCCCCCCCCCc1cc2c(cc(CCCCCCCCCCCC)c3c(-c4ccccc4)csc32)c2scc(-c3ccccc3)c12.
What is the InChIKey of 5,10-didodecyl-1,6-diphenyl-[1]benzothiolo[7,6-g][1]benzothiole?
The InChIKey is XAHSZVZFABFDTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H64S2/c1-3-5-7-9-11-13-15-17-19-23-33-41-35-43-44(49-47(41)45(37-51-49)39-29-25-21-26-30-39)36-42(34-24-20-18-16-14-12-10-8-6-4-2)48-46(38-52-50(43)48)40-31-27-22-28-32-40/h21-22,25-32,35-38H,3-20,23-24,33-34H2,1-2H3.
What are the key properties of 5,10-didodecyl-1,6-diphenyl-[1]benzothiolo[7,6-g][1]benzothiole?
5,10-didodecyl-1,6-diphenyl-[1]benzothiolo[7,6-g][1]benzothiole has a molecular weight of 729.20 g/mol, XLogP of 17.53, 24 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10-didodecyl-1,6-diphenyl-[1]benzothiolo[7,6-g][1]benzothiole is sourced from PubChem (CID 58151117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).