6-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-5-methyl-4-thiapentacyclo[11.8.0.02,10.03,7.014,19]henicosa-1(13),2(10),3(7),5,8,11,14,16,18,20-decaene

C35H20F6S2 — CID 101355897

IUPAC6-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-5-methyl-4-thiapentacyclo[11.8.0.02,10.03,7.014,19]henicosa-1(13),2(10),3(7),5,8,11,14,16,18,20-decaene
SMILESCc1sc2ccccc2c1C1=C(c2c(C)sc3c2ccc2ccc4c5ccccc5ccc4c23)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C35H20F6S2/c1-17-27(24-9-5-6-10-26(24)42-17)30-31(34(38,39)35(40,41)33(30,36)37)28-18(2)43-32-25(28)16-13-20-12-14-22-21-8-4-3-7-19(21)11-15-23(22)29(20)32/h3-16H,1-2H3
InChIKeyPYCNZKXTLIQABS-UHFFFAOYSA-N
MW618.67 g/mol
LogP12.02
Rot. Bonds2

About 6-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-5-methyl-4-thiapentacyclo[11.8.0.02,10.03,7.014,19]henicosa-1(13),2(10),3(7),5,8,11,14,16,18,20-decaene

6-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-5-methyl-4-thiapentacyclo[11.8.0.02,10.03,7.014,19]henicosa-1(13),2(10),3(7),5,8,11,14,16,18,20-decaene (PubChem CID 101355897) has the molecular formula C35H20F6S2 and a molecular weight of 618.67 g/mol. Its IUPAC name is 6-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-5-methyl-4-thiapentacyclo[11.8.0.02,10.03,7.014,19]henicosa-1(13),2(10),3(7),5,8,11,14,16,18,20-decaene.

Molecular Properties

Compound Name6-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-5-methyl-4-thiapentacyclo[11.8.0.02,10.03,7.014,19]henicosa-1(13),2(10),3(7),5,8,11,14,16,18,20-decaene
PubChem CID101355897
Molecular FormulaC35H20F6S2
Molecular Weight618.67 g/mol
Exact Mass618.09
IUPAC Name6-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-5-methyl-4-thiapentacyclo[11.8.0.02,10.03,7.014,19]henicosa-1(13),2(10),3(7),5,8,11,14,16,18,20-decaene
SMILESCc1sc2ccccc2c1C1=C(c2c(C)sc3c2ccc2ccc4c5ccccc5ccc4c23)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C35H20F6S2/c1-17-27(24-9-5-6-10-26(24)42-17)30-31(34(38,39)35(40,41)33(30,36)37)28-18(2)43-32-25(28)16-13-20-12-14-22-21-8-4-3-7-19(21)11-15-23(22)29(20)32/h3-16H,1-2H3
InChIKeyPYCNZKXTLIQABS-UHFFFAOYSA-N
XLogP12.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.67
LogP ≤ 512.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 6-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-5-methyl-4-thiapentacyclo[11.8.0.02,10.03,7.014,19]henicosa-1(13),2(10),3(7),5,8,11,14,16,18,20-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-5-methyl-4-thiapentacyclo[11.8.0.02,10.03,7.014,19]henicosa-1(13),2(10),3(7),5,8,11,14,16,18,20-decaene?
The IUPAC name of 6-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-5-methyl-4-thiapentacyclo[11.8.0.02,10.03,7.014,19]henicosa-1(13),2(10),3(7),5,8,11,14,16,18,20-decaene (CID 101355897) is 6-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-5-methyl-4-thiapentacyclo[11.8.0.02,10.03,7.014,19]henicosa-1(13),2(10),3(7),5,8,11,14,16,18,20-decaene.
What is the SMILES notation for 6-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-5-methyl-4-thiapentacyclo[11.8.0.02,10.03,7.014,19]henicosa-1(13),2(10),3(7),5,8,11,14,16,18,20-decaene?
The canonical SMILES for 6-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-5-methyl-4-thiapentacyclo[11.8.0.02,10.03,7.014,19]henicosa-1(13),2(10),3(7),5,8,11,14,16,18,20-decaene is Cc1sc2ccccc2c1C1=C(c2c(C)sc3c2ccc2ccc4c5ccccc5ccc4c23)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of 6-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-5-methyl-4-thiapentacyclo[11.8.0.02,10.03,7.014,19]henicosa-1(13),2(10),3(7),5,8,11,14,16,18,20-decaene?
The InChIKey is PYCNZKXTLIQABS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H20F6S2/c1-17-27(24-9-5-6-10-26(24)42-17)30-31(34(38,39)35(40,41)33(30,36)37)28-18(2)43-32-25(28)16-13-20-12-14-22-21-8-4-3-7-19(21)11-15-23(22)29(20)32/h3-16H,1-2H3.
What are the key properties of 6-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-5-methyl-4-thiapentacyclo[11.8.0.02,10.03,7.014,19]henicosa-1(13),2(10),3(7),5,8,11,14,16,18,20-decaene?
6-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-5-methyl-4-thiapentacyclo[11.8.0.02,10.03,7.014,19]henicosa-1(13),2(10),3(7),5,8,11,14,16,18,20-decaene has a molecular weight of 618.67 g/mol, XLogP of 12.02, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-5-methyl-4-thiapentacyclo[11.8.0.02,10.03,7.014,19]henicosa-1(13),2(10),3(7),5,8,11,14,16,18,20-decaene is sourced from PubChem (CID 101355897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).