[5-[3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-1-[5-[3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-2-[hydroxy(triphenyl)-λ5-phosphanyl]naphthalen-1-yl]naphthalen-2-yl]-hydroxy-triphenyl-λ5-phosphane

C102H68F12O2P2S4 — CID 101445337

IUPAC[5-[3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-1-[5-[3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-2-[hydroxy(triphenyl)-λ5-phosphanyl]naphthalen-1-yl]naphthalen-2-yl]-hydroxy-triphenyl-λ5-phosphane
SMILESCc1sc2ccccc2c1C1=C(c2c(C)sc3cc(-c4cccc5c(-c6c(P(O)(c7ccccc7)(c7ccccc7)c7ccccc7)ccc7c(-c8ccc9c(C%10=C(c%11c(C)sc%12ccccc%11%12)C(F)(F)C(F)(F)C%10(F)F)c(C)sc9c8)cccc67)c(P(O)(c6ccccc6)(c6ccccc6)c6ccccc6)ccc45)ccc23)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C102H68F12O2P2S4/c1-59-87(77-41-23-25-47-83(77)119-59)93-95(99(107,108)101(111,112)97(93,103)104)89-61(3)121-85-57-63(49-51-79(85)89)71-43-27-45-75-73(71)53-55-81(117(115,65-29-11-5-12-30-65,66-31-13-6-14-32-66)67-33-15-7-16-34-67)91(75)92-76-46-28-44-72(74(76)54-56-82(92)118(116,68-35-17-8-18-36-68,69-37-19-9-20-38-69)70-39-21-10-22-40-70)64-50-52-80-86(58-64)122-62(4)90(80)96-94(98(105,106)102(113,114)100(96,109)110)88-60(2)120-84-48-26-24-42-78(84)88/h5-58,115-116H,1-4H3
InChIKeyWWMBMUFJJFOHTA-UHFFFAOYSA-N
MW1743.86 g/mol
LogP26.87
Rot. Bonds15

About [5-[3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-1-[5-[3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-2-[hydroxy(triphenyl)-λ5-phosphanyl]naphthalen-1-yl]naphthalen-2-yl]-hydroxy-triphenyl-λ5-phosphane

[5-[3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-1-[5-[3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-2-[hydroxy(triphenyl)-λ5-phosphanyl]naphthalen-1-yl]naphthalen-2-yl]-hydroxy-triphenyl-λ5-phosphane (PubChem CID 101445337) has the molecular formula C102H68F12O2P2S4 and a molecular weight of 1743.86 g/mol. Its IUPAC name is [5-[3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-1-[5-[3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-2-[hydroxy(triphenyl)-λ5-phosphanyl]naphthalen-1-yl]naphthalen-2-yl]-hydroxy-triphenyl-λ5-phosphane.

Molecular Properties

Compound Name[5-[3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-1-[5-[3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-2-[hydroxy(triphenyl)-λ5-phosphanyl]naphthalen-1-yl]naphthalen-2-yl]-hydroxy-triphenyl-λ5-phosphane
PubChem CID101445337
Molecular FormulaC102H68F12O2P2S4
Molecular Weight1743.86 g/mol
Exact Mass1742.34
IUPAC Name[5-[3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-1-[5-[3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-2-[hydroxy(triphenyl)-λ5-phosphanyl]naphthalen-1-yl]naphthalen-2-yl]-hydroxy-triphenyl-λ5-phosphane
SMILESCc1sc2ccccc2c1C1=C(c2c(C)sc3cc(-c4cccc5c(-c6c(P(O)(c7ccccc7)(c7ccccc7)c7ccccc7)ccc7c(-c8ccc9c(C%10=C(c%11c(C)sc%12ccccc%11%12)C(F)(F)C(F)(F)C%10(F)F)c(C)sc9c8)cccc67)c(P(O)(c6ccccc6)(c6ccccc6)c6ccccc6)ccc45)ccc23)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C102H68F12O2P2S4/c1-59-87(77-41-23-25-47-83(77)119-59)93-95(99(107,108)101(111,112)97(93,103)104)89-61(3)121-85-57-63(49-51-79(85)89)71-43-27-45-75-73(71)53-55-81(117(115,65-29-11-5-12-30-65,66-31-13-6-14-32-66)67-33-15-7-16-34-67)91(75)92-76-46-28-44-72(74(76)54-56-82(92)118(116,68-35-17-8-18-36-68,69-37-19-9-20-38-69)70-39-21-10-22-40-70)64-50-52-80-86(58-64)122-62(4)90(80)96-94(98(105,106)102(113,114)100(96,109)110)88-60(2)120-84-48-26-24-42-78(84)88/h5-58,115-116H,1-4H3
InChIKeyWWMBMUFJJFOHTA-UHFFFAOYSA-N
XLogP26.87
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms122
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001743.86
LogP ≤ 526.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [5-[3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-1-[5-[3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-2-[hydroxy(triphenyl)-λ5-phosphanyl]naphthalen-1-yl]naphthalen-2-yl]-hydroxy-triphenyl-λ5-phosphane with MolForge

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Related Compounds

4-[3-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-6-(2-phenyl-1,3-thiazol-4-yl)-1-benzothiophen-3-yl]cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-2-phenyl-1,3-thiazole
CID 102342594
2-bromo-6-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-3,5-dimethylpyridine
CID 102221499
3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-3H-inden-1-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophene
CID 101389196
3-[3,3,4,4,5,5-hexafluoro-2-(6-iodo-2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-6-iodo-2-methyl-1-benzothiophene
CID 71652754
3-[5-(10-phenylanthracen-9-yl)naphthalen-1-yl]dibenzothiophene
CID 118516709
3-(2-methyl-3-phenylphenyl)dibenzothiophene
CID 146397483
3-[3,3,4,4,5,5-hexafluoro-2-(6-formyl-2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophene-6-carbaldehyde
CID 101211724
5-[5-[3-[3,3,4,4,5,5-hexafluoro-2-[6-[5-(5-formylthiophen-2-yl)thiophen-2-yl]-2-methyl-1-benzothiophen-3-yl]cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]thiophen-2-yl]thiophene-2-carbaldehyde
CID 11029256
3-(2,3,3,4,4,5,5-heptafluorocyclopenten-1-yl)-6-iodo-2-methyl-1-benzothiophene
CID 139643265
3-(2-bromophenyl)-2-methyl-1-benzothiophene
CID 147947842
2-[4-[5-[4-([1]benzothiolo[3,2-b][1]benzothiol-2-yl)phenyl]naphthalen-1-yl]phenyl]-[1]benzothiolo[3,2-b][1]benzothiole
CID 156519950
1-butyl-3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methylindole
CID 129295391

Frequently Asked Questions

What is the IUPAC name of [5-[3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-1-[5-[3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-2-[hydroxy(triphenyl)-λ5-phosphanyl]naphthalen-1-yl]naphthalen-2-yl]-hydroxy-triphenyl-λ5-phosphane?
The IUPAC name of [5-[3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-1-[5-[3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-2-[hydroxy(triphenyl)-λ5-phosphanyl]naphthalen-1-yl]naphthalen-2-yl]-hydroxy-triphenyl-λ5-phosphane (CID 101445337) is [5-[3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-1-[5-[3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-2-[hydroxy(triphenyl)-λ5-phosphanyl]naphthalen-1-yl]naphthalen-2-yl]-hydroxy-triphenyl-λ5-phosphane.
What is the SMILES notation for [5-[3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-1-[5-[3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-2-[hydroxy(triphenyl)-λ5-phosphanyl]naphthalen-1-yl]naphthalen-2-yl]-hydroxy-triphenyl-λ5-phosphane?
The canonical SMILES for [5-[3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-1-[5-[3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-2-[hydroxy(triphenyl)-λ5-phosphanyl]naphthalen-1-yl]naphthalen-2-yl]-hydroxy-triphenyl-λ5-phosphane is Cc1sc2ccccc2c1C1=C(c2c(C)sc3cc(-c4cccc5c(-c6c(P(O)(c7ccccc7)(c7ccccc7)c7ccccc7)ccc7c(-c8ccc9c(C%10=C(c%11c(C)sc%12ccccc%11%12)C(F)(F)C(F)(F)C%10(F)F)c(C)sc9c8)cccc67)c(P(O)(c6ccccc6)(c6ccccc6)c6ccccc6)ccc45)ccc23)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of [5-[3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-1-[5-[3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-2-[hydroxy(triphenyl)-λ5-phosphanyl]naphthalen-1-yl]naphthalen-2-yl]-hydroxy-triphenyl-λ5-phosphane?
The InChIKey is WWMBMUFJJFOHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C102H68F12O2P2S4/c1-59-87(77-41-23-25-47-83(77)119-59)93-95(99(107,108)101(111,112)97(93,103)104)89-61(3)121-85-57-63(49-51-79(85)89)71-43-27-45-75-73(71)53-55-81(117(115,65-29-11-5-12-30-65,66-31-13-6-14-32-66)67-33-15-7-16-34-67)91(75)92-76-46-28-44-72(74(76)54-56-82(92)118(116,68-35-17-8-18-36-68,69-37-19-9-20-38-69)70-39-21-10-22-40-70)64-50-52-80-86(58-64)122-62(4)90(80)96-94(98(105,106)102(113,114)100(96,109)110)88-60(2)120-84-48-26-24-42-78(84)88/h5-58,115-116H,1-4H3.
What are the key properties of [5-[3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-1-[5-[3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-2-[hydroxy(triphenyl)-λ5-phosphanyl]naphthalen-1-yl]naphthalen-2-yl]-hydroxy-triphenyl-λ5-phosphane?
[5-[3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-1-[5-[3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-2-[hydroxy(triphenyl)-λ5-phosphanyl]naphthalen-1-yl]naphthalen-2-yl]-hydroxy-triphenyl-λ5-phosphane has a molecular weight of 1743.86 g/mol, XLogP of 26.87, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-1-[5-[3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-2-[hydroxy(triphenyl)-λ5-phosphanyl]naphthalen-1-yl]naphthalen-2-yl]-hydroxy-triphenyl-λ5-phosphane is sourced from PubChem (CID 101445337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).