3,7-bis(9,9-dihexylfluoren-2-yl)-2,8-difluorodibenzothiophene 5,5-dioxide

C62H70F2O2S — CID 139184154

IUPAC3,7-bis(9,9-dihexylfluoren-2-yl)-2,8-difluorodibenzothiophene 5,5-dioxide
SMILESCCCCCCC1(CCCCCC)c2ccccc2-c2ccc(-c3cc4c(cc3F)-c3cc(F)c(-c5ccc6c(c5)C(CCCCCC)(CCCCCC)c5ccccc5-6)cc3S4(=O)=O)cc21
InChIInChI=1S/C62H70F2O2S/c1-5-9-13-21-33-61(34-22-14-10-6-2)53-27-19-17-25-45(53)47-31-29-43(37-55(47)61)49-41-59-51(39-57(49)63)52-40-58(64)50(42-60(52)67(59,65)66)44-30-32-48-46-26-18-20-28-54(46)62(56(48)38-44,35-23-15-11-7-3)36-24-16-12-8-4/h17-20,25-32,37-42H,5-16,21-24,33-36H2,1-4H3
InChIKeyPXOVFGVBYKHSQH-UHFFFAOYSA-N
MW917.30 g/mol
LogP18.53
Rot. Bonds22

About 3,7-bis(9,9-dihexylfluoren-2-yl)-2,8-difluorodibenzothiophene 5,5-dioxide

3,7-bis(9,9-dihexylfluoren-2-yl)-2,8-difluorodibenzothiophene 5,5-dioxide (PubChem CID 139184154) has the molecular formula C62H70F2O2S and a molecular weight of 917.30 g/mol. Its IUPAC name is 3,7-bis(9,9-dihexylfluoren-2-yl)-2,8-difluorodibenzothiophene 5,5-dioxide.

Molecular Properties

Compound Name3,7-bis(9,9-dihexylfluoren-2-yl)-2,8-difluorodibenzothiophene 5,5-dioxide
PubChem CID139184154
Molecular FormulaC62H70F2O2S
Molecular Weight917.30 g/mol
Exact Mass916.51
IUPAC Name3,7-bis(9,9-dihexylfluoren-2-yl)-2,8-difluorodibenzothiophene 5,5-dioxide
SMILESCCCCCCC1(CCCCCC)c2ccccc2-c2ccc(-c3cc4c(cc3F)-c3cc(F)c(-c5ccc6c(c5)C(CCCCCC)(CCCCCC)c5ccccc5-6)cc3S4(=O)=O)cc21
InChIInChI=1S/C62H70F2O2S/c1-5-9-13-21-33-61(34-22-14-10-6-2)53-27-19-17-25-45(53)47-31-29-43(37-55(47)61)49-41-59-51(39-57(49)63)52-40-58(64)50(42-60(52)67(59,65)66)44-30-32-48-46-26-18-20-28-54(46)62(56(48)38-44,35-23-15-11-7-3)36-24-16-12-8-4/h17-20,25-32,37-42H,5-16,21-24,33-36H2,1-4H3
InChIKeyPXOVFGVBYKHSQH-UHFFFAOYSA-N
XLogP18.53
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500917.30
LogP ≤ 518.53
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 3,7-bis(9,9-dihexylfluoren-2-yl)-2,8-difluorodibenzothiophene 5,5-dioxide?
The IUPAC name of 3,7-bis(9,9-dihexylfluoren-2-yl)-2,8-difluorodibenzothiophene 5,5-dioxide (CID 139184154) is 3,7-bis(9,9-dihexylfluoren-2-yl)-2,8-difluorodibenzothiophene 5,5-dioxide.
What is the SMILES notation for 3,7-bis(9,9-dihexylfluoren-2-yl)-2,8-difluorodibenzothiophene 5,5-dioxide?
The canonical SMILES for 3,7-bis(9,9-dihexylfluoren-2-yl)-2,8-difluorodibenzothiophene 5,5-dioxide is CCCCCCC1(CCCCCC)c2ccccc2-c2ccc(-c3cc4c(cc3F)-c3cc(F)c(-c5ccc6c(c5)C(CCCCCC)(CCCCCC)c5ccccc5-6)cc3S4(=O)=O)cc21.
What is the InChIKey of 3,7-bis(9,9-dihexylfluoren-2-yl)-2,8-difluorodibenzothiophene 5,5-dioxide?
The InChIKey is PXOVFGVBYKHSQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H70F2O2S/c1-5-9-13-21-33-61(34-22-14-10-6-2)53-27-19-17-25-45(53)47-31-29-43(37-55(47)61)49-41-59-51(39-57(49)63)52-40-58(64)50(42-60(52)67(59,65)66)44-30-32-48-46-26-18-20-28-54(46)62(56(48)38-44,35-23-15-11-7-3)36-24-16-12-8-4/h17-20,25-32,37-42H,5-16,21-24,33-36H2,1-4H3.
What are the key properties of 3,7-bis(9,9-dihexylfluoren-2-yl)-2,8-difluorodibenzothiophene 5,5-dioxide?
3,7-bis(9,9-dihexylfluoren-2-yl)-2,8-difluorodibenzothiophene 5,5-dioxide has a molecular weight of 917.30 g/mol, XLogP of 18.53, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-bis(9,9-dihexylfluoren-2-yl)-2,8-difluorodibenzothiophene 5,5-dioxide is sourced from PubChem (CID 139184154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).