2,2-dimethylpropyl 8-[9-[8-(2,2-dimethylpropoxysulfonyl)octyl]-2-methyl-7-[2,3,5,6-tetrafluoro-4-[2-(2,3,5,6-tetrafluoro-4-methylphenyl)-9,9'-spirobi[fluorene]-2'-yl]phenyl]fluoren-9-yl]octane-1-sulfonate

C78H80F8O6S2 — CID 170657716

IUPAC2,2-dimethylpropyl 8-[9-[8-(2,2-dimethylpropoxysulfonyl)octyl]-2-methyl-7-[2,3,5,6-tetrafluoro-4-[2-(2,3,5,6-tetrafluoro-4-methylphenyl)-9,9'-spirobi[fluorene]-2'-yl]phenyl]fluoren-9-yl]octane-1-sulfonate
SMILESCc1ccc2c(c1)C(CCCCCCCCS(=O)(=O)OCC(C)(C)C)(CCCCCCCCS(=O)(=O)OCC(C)(C)C)c1cc(-c3c(F)c(F)c(-c4ccc5c(c4)C4(c6ccccc6-c6ccc(-c7c(F)c(F)c(C)c(F)c7F)cc64)c4ccccc4-5)c(F)c3F)ccc1-2
InChIInChI=1S/C78H80F8O6S2/c1-47-29-33-54-55-34-30-49(42-61(55)77(60(54)41-47,37-21-13-9-11-15-23-39-93(87,88)91-45-75(3,4)5)38-22-14-10-12-16-24-40-94(89,90)92-46-76(6,7)8)65-71(83)73(85)66(74(86)72(65)84)51-32-36-57-53-26-18-20-28-59(53)78(63(57)44-51)58-27-19-17-25-52(58)56-35-31-50(43-62(56)78)64-69(81)67(79)48(2)68(80)70(64)82/h17-20,25-36,41-44H,9-16,21-24,37-40,45-46H2,1-8H3
InChIKeyCDNVQUCNADIJMV-UHFFFAOYSA-N
MW1329.61 g/mol
LogP21.27
Rot. Bonds25

About 2,2-dimethylpropyl 8-[9-[8-(2,2-dimethylpropoxysulfonyl)octyl]-2-methyl-7-[2,3,5,6-tetrafluoro-4-[2-(2,3,5,6-tetrafluoro-4-methylphenyl)-9,9'-spirobi[fluorene]-2'-yl]phenyl]fluoren-9-yl]octane-1-sulfonate

2,2-dimethylpropyl 8-[9-[8-(2,2-dimethylpropoxysulfonyl)octyl]-2-methyl-7-[2,3,5,6-tetrafluoro-4-[2-(2,3,5,6-tetrafluoro-4-methylphenyl)-9,9'-spirobi[fluorene]-2'-yl]phenyl]fluoren-9-yl]octane-1-sulfonate (PubChem CID 170657716) has the molecular formula C78H80F8O6S2 and a molecular weight of 1329.61 g/mol. Its IUPAC name is 2,2-dimethylpropyl 8-[9-[8-(2,2-dimethylpropoxysulfonyl)octyl]-2-methyl-7-[2,3,5,6-tetrafluoro-4-[2-(2,3,5,6-tetrafluoro-4-methylphenyl)-9,9'-spirobi[fluorene]-2'-yl]phenyl]fluoren-9-yl]octane-1-sulfonate.

Molecular Properties

Compound Name2,2-dimethylpropyl 8-[9-[8-(2,2-dimethylpropoxysulfonyl)octyl]-2-methyl-7-[2,3,5,6-tetrafluoro-4-[2-(2,3,5,6-tetrafluoro-4-methylphenyl)-9,9'-spirobi[fluorene]-2'-yl]phenyl]fluoren-9-yl]octane-1-sulfonate
PubChem CID170657716
Molecular FormulaC78H80F8O6S2
Molecular Weight1329.61 g/mol
Exact Mass1328.53
IUPAC Name2,2-dimethylpropyl 8-[9-[8-(2,2-dimethylpropoxysulfonyl)octyl]-2-methyl-7-[2,3,5,6-tetrafluoro-4-[2-(2,3,5,6-tetrafluoro-4-methylphenyl)-9,9'-spirobi[fluorene]-2'-yl]phenyl]fluoren-9-yl]octane-1-sulfonate
SMILESCc1ccc2c(c1)C(CCCCCCCCS(=O)(=O)OCC(C)(C)C)(CCCCCCCCS(=O)(=O)OCC(C)(C)C)c1cc(-c3c(F)c(F)c(-c4ccc5c(c4)C4(c6ccccc6-c6ccc(-c7c(F)c(F)c(C)c(F)c7F)cc64)c4ccccc4-5)c(F)c3F)ccc1-2
InChIInChI=1S/C78H80F8O6S2/c1-47-29-33-54-55-34-30-49(42-61(55)77(60(54)41-47,37-21-13-9-11-15-23-39-93(87,88)91-45-75(3,4)5)38-22-14-10-12-16-24-40-94(89,90)92-46-76(6,7)8)65-71(83)73(85)66(74(86)72(65)84)51-32-36-57-53-26-18-20-28-59(53)78(63(57)44-51)58-27-19-17-25-52(58)56-35-31-50(43-62(56)78)64-69(81)67(79)48(2)68(80)70(64)82/h17-20,25-36,41-44H,9-16,21-24,37-40,45-46H2,1-8H3
InChIKeyCDNVQUCNADIJMV-UHFFFAOYSA-N
XLogP21.27
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms94
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001329.61
LogP ≤ 521.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 2,2-dimethylpropyl 8-[9-[8-(2,2-dimethylpropoxysulfonyl)octyl]-2-methyl-7-[2,3,5,6-tetrafluoro-4-[2-(2,3,5,6-tetrafluoro-4-methylphenyl)-9,9'-spirobi[fluorene]-2'-yl]phenyl]fluoren-9-yl]octane-1-sulfonate with MolForge

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Related Compounds

8-[2-methyl-9-(8-sulfooctyl)-7-[2,3,5,6-tetrafluoro-4-[2-(2,3,5,6-tetrafluoro-4-methylphenyl)-9,9'-spirobi[fluorene]-2'-yl]phenyl]fluoren-9-yl]octane-1-sulfonic acid
CID 170657709
trimethyl-[10-[2-methyl-7-[2,3,5,6-tetrafluoro-4-[2-(2,3,5,6-tetrafluoro-4-methylphenyl)-9,9'-spirobi[fluorene]-2'-yl]phenyl]-9-[10-(trimethylazaniumyl)decyl]fluoren-9-yl]decyl]azanium
CID 170657708
2-(9,9-dihexylfluoren-2-yl)-7-(9,9-dihexyl-7-methylfluoren-2-yl)-9,9-dihexylfluorene
CID 59512955
2,7-dimethyl-9,9-dioctylfluorene;9,9-dioctylfluorene
CID 162081308
2-[2,3,4,5,6-pentakis(9,9'-spirobi[fluorene]-2-yl)phenyl]-9,9'-spirobi[fluorene]
CID 101469787
2,2',7'-trimethyl-9,9'-spirobi[fluorene]
CID 20807057
9-(9,9-dioctylfluoren-2-yl)-10-(9-heptyl-9-octylfluoren-2-yl)anthracene
CID 142821206
5-[2-[10-(4-methylphenyl)anthracen-9-yl]-9-(5-prop-2-enoyloxypentyl)fluoren-9-yl]pentyl prop-2-enoate
CID 134419462
2,5-bis(9,9-dioctylfluoren-2-yl)thiophene
CID 122383258
2-(9-butyl-7-methyl-9-octylfluoren-2-yl)-7-methyl-9,9-dioctylfluorene
CID 155791402
N-(9,9-dihexylfluoren-2-yl)-9,9-dihexyl-N,7-dimethylfluoren-2-amine
CID 58151400
2-(9,9-dihexylfluoren-2-yl)-5-[5-[5-[5-[5-[5-(9,9-dihexylfluoren-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 102074609

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl 8-[9-[8-(2,2-dimethylpropoxysulfonyl)octyl]-2-methyl-7-[2,3,5,6-tetrafluoro-4-[2-(2,3,5,6-tetrafluoro-4-methylphenyl)-9,9'-spirobi[fluorene]-2'-yl]phenyl]fluoren-9-yl]octane-1-sulfonate?
The IUPAC name of 2,2-dimethylpropyl 8-[9-[8-(2,2-dimethylpropoxysulfonyl)octyl]-2-methyl-7-[2,3,5,6-tetrafluoro-4-[2-(2,3,5,6-tetrafluoro-4-methylphenyl)-9,9'-spirobi[fluorene]-2'-yl]phenyl]fluoren-9-yl]octane-1-sulfonate (CID 170657716) is 2,2-dimethylpropyl 8-[9-[8-(2,2-dimethylpropoxysulfonyl)octyl]-2-methyl-7-[2,3,5,6-tetrafluoro-4-[2-(2,3,5,6-tetrafluoro-4-methylphenyl)-9,9'-spirobi[fluorene]-2'-yl]phenyl]fluoren-9-yl]octane-1-sulfonate.
What is the SMILES notation for 2,2-dimethylpropyl 8-[9-[8-(2,2-dimethylpropoxysulfonyl)octyl]-2-methyl-7-[2,3,5,6-tetrafluoro-4-[2-(2,3,5,6-tetrafluoro-4-methylphenyl)-9,9'-spirobi[fluorene]-2'-yl]phenyl]fluoren-9-yl]octane-1-sulfonate?
The canonical SMILES for 2,2-dimethylpropyl 8-[9-[8-(2,2-dimethylpropoxysulfonyl)octyl]-2-methyl-7-[2,3,5,6-tetrafluoro-4-[2-(2,3,5,6-tetrafluoro-4-methylphenyl)-9,9'-spirobi[fluorene]-2'-yl]phenyl]fluoren-9-yl]octane-1-sulfonate is Cc1ccc2c(c1)C(CCCCCCCCS(=O)(=O)OCC(C)(C)C)(CCCCCCCCS(=O)(=O)OCC(C)(C)C)c1cc(-c3c(F)c(F)c(-c4ccc5c(c4)C4(c6ccccc6-c6ccc(-c7c(F)c(F)c(C)c(F)c7F)cc64)c4ccccc4-5)c(F)c3F)ccc1-2.
What is the InChIKey of 2,2-dimethylpropyl 8-[9-[8-(2,2-dimethylpropoxysulfonyl)octyl]-2-methyl-7-[2,3,5,6-tetrafluoro-4-[2-(2,3,5,6-tetrafluoro-4-methylphenyl)-9,9'-spirobi[fluorene]-2'-yl]phenyl]fluoren-9-yl]octane-1-sulfonate?
The InChIKey is CDNVQUCNADIJMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H80F8O6S2/c1-47-29-33-54-55-34-30-49(42-61(55)77(60(54)41-47,37-21-13-9-11-15-23-39-93(87,88)91-45-75(3,4)5)38-22-14-10-12-16-24-40-94(89,90)92-46-76(6,7)8)65-71(83)73(85)66(74(86)72(65)84)51-32-36-57-53-26-18-20-28-59(53)78(63(57)44-51)58-27-19-17-25-52(58)56-35-31-50(43-62(56)78)64-69(81)67(79)48(2)68(80)70(64)82/h17-20,25-36,41-44H,9-16,21-24,37-40,45-46H2,1-8H3.
What are the key properties of 2,2-dimethylpropyl 8-[9-[8-(2,2-dimethylpropoxysulfonyl)octyl]-2-methyl-7-[2,3,5,6-tetrafluoro-4-[2-(2,3,5,6-tetrafluoro-4-methylphenyl)-9,9'-spirobi[fluorene]-2'-yl]phenyl]fluoren-9-yl]octane-1-sulfonate?
2,2-dimethylpropyl 8-[9-[8-(2,2-dimethylpropoxysulfonyl)octyl]-2-methyl-7-[2,3,5,6-tetrafluoro-4-[2-(2,3,5,6-tetrafluoro-4-methylphenyl)-9,9'-spirobi[fluorene]-2'-yl]phenyl]fluoren-9-yl]octane-1-sulfonate has a molecular weight of 1329.61 g/mol, XLogP of 21.27, 25 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl 8-[9-[8-(2,2-dimethylpropoxysulfonyl)octyl]-2-methyl-7-[2,3,5,6-tetrafluoro-4-[2-(2,3,5,6-tetrafluoro-4-methylphenyl)-9,9'-spirobi[fluorene]-2'-yl]phenyl]fluoren-9-yl]octane-1-sulfonate is sourced from PubChem (CID 170657716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).