5,8-difluoro-1,3-bis[4-(2-hexyldecyl)thiophen-2-yl]benzo[f][2]benzothiole-4,9-dione

C52H72F2O2S3 — CID 132511034

IUPAC5,8-difluoro-1,3-bis[4-(2-hexyldecyl)thiophen-2-yl]benzo[f][2]benzothiole-4,9-dione
SMILESCCCCCCCCC(CCCCCC)Cc1csc(-c2sc(-c3cc(CC(CCCCCC)CCCCCCCC)cs3)c3c2C(=O)c2c(F)ccc(F)c2C3=O)c1
InChIInChI=1S/C52H72F2O2S3/c1-5-9-13-17-19-23-27-37(25-21-15-11-7-3)31-39-33-43(57-35-39)51-47-48(50(56)46-42(54)30-29-41(53)45(46)49(47)55)52(59-51)44-34-40(36-58-44)32-38(26-22-16-12-8-4)28-24-20-18-14-10-6-2/h29-30,33-38H,5-28,31-32H2,1-4H3
InChIKeyJIRNAFOIDZNMAN-UHFFFAOYSA-N
MW863.34 g/mol
LogP18.02
Rot. Bonds30

About 5,8-difluoro-1,3-bis[4-(2-hexyldecyl)thiophen-2-yl]benzo[f][2]benzothiole-4,9-dione

5,8-difluoro-1,3-bis[4-(2-hexyldecyl)thiophen-2-yl]benzo[f][2]benzothiole-4,9-dione (PubChem CID 132511034) has the molecular formula C52H72F2O2S3 and a molecular weight of 863.34 g/mol. Its IUPAC name is 5,8-difluoro-1,3-bis[4-(2-hexyldecyl)thiophen-2-yl]benzo[f][2]benzothiole-4,9-dione.

Molecular Properties

Compound Name5,8-difluoro-1,3-bis[4-(2-hexyldecyl)thiophen-2-yl]benzo[f][2]benzothiole-4,9-dione
PubChem CID132511034
Molecular FormulaC52H72F2O2S3
Molecular Weight863.34 g/mol
Exact Mass862.47
IUPAC Name5,8-difluoro-1,3-bis[4-(2-hexyldecyl)thiophen-2-yl]benzo[f][2]benzothiole-4,9-dione
SMILESCCCCCCCCC(CCCCCC)Cc1csc(-c2sc(-c3cc(CC(CCCCCC)CCCCCCCC)cs3)c3c2C(=O)c2c(F)ccc(F)c2C3=O)c1
InChIInChI=1S/C52H72F2O2S3/c1-5-9-13-17-19-23-27-37(25-21-15-11-7-3)31-39-33-43(57-35-39)51-47-48(50(56)46-42(54)30-29-41(53)45(46)49(47)55)52(59-51)44-34-40(36-58-44)32-38(26-22-16-12-8-4)28-24-20-18-14-10-6-2/h29-30,33-38H,5-28,31-32H2,1-4H3
InChIKeyJIRNAFOIDZNMAN-UHFFFAOYSA-N
XLogP18.02
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds30
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.34
LogP ≤ 518.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,8-difluoro-1,3-bis[4-(2-hexyldecyl)thiophen-2-yl]benzo[f][2]benzothiole-4,9-dione?
The IUPAC name of 5,8-difluoro-1,3-bis[4-(2-hexyldecyl)thiophen-2-yl]benzo[f][2]benzothiole-4,9-dione (CID 132511034) is 5,8-difluoro-1,3-bis[4-(2-hexyldecyl)thiophen-2-yl]benzo[f][2]benzothiole-4,9-dione.
What is the SMILES notation for 5,8-difluoro-1,3-bis[4-(2-hexyldecyl)thiophen-2-yl]benzo[f][2]benzothiole-4,9-dione?
The canonical SMILES for 5,8-difluoro-1,3-bis[4-(2-hexyldecyl)thiophen-2-yl]benzo[f][2]benzothiole-4,9-dione is CCCCCCCCC(CCCCCC)Cc1csc(-c2sc(-c3cc(CC(CCCCCC)CCCCCCCC)cs3)c3c2C(=O)c2c(F)ccc(F)c2C3=O)c1.
What is the InChIKey of 5,8-difluoro-1,3-bis[4-(2-hexyldecyl)thiophen-2-yl]benzo[f][2]benzothiole-4,9-dione?
The InChIKey is JIRNAFOIDZNMAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H72F2O2S3/c1-5-9-13-17-19-23-27-37(25-21-15-11-7-3)31-39-33-43(57-35-39)51-47-48(50(56)46-42(54)30-29-41(53)45(46)49(47)55)52(59-51)44-34-40(36-58-44)32-38(26-22-16-12-8-4)28-24-20-18-14-10-6-2/h29-30,33-38H,5-28,31-32H2,1-4H3.
What are the key properties of 5,8-difluoro-1,3-bis[4-(2-hexyldecyl)thiophen-2-yl]benzo[f][2]benzothiole-4,9-dione?
5,8-difluoro-1,3-bis[4-(2-hexyldecyl)thiophen-2-yl]benzo[f][2]benzothiole-4,9-dione has a molecular weight of 863.34 g/mol, XLogP of 18.02, 30 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-difluoro-1,3-bis[4-(2-hexyldecyl)thiophen-2-yl]benzo[f][2]benzothiole-4,9-dione is sourced from PubChem (CID 132511034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).