[4-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-[4-(naphthalene-1-carbonyloxymethyl)phenyl]thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]methyl naphthalene-1-carboxylate

C51H34F6O4S2 — CID 102106400

IUPAC[4-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-[4-(naphthalene-1-carbonyloxymethyl)phenyl]thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]methyl naphthalene-1-carboxylate
SMILESCc1sc(-c2ccc(COC(=O)c3cccc4ccccc34)cc2)cc1C1=C(c2cc(-c3ccc(COC(=O)c4cccc5ccccc45)cc3)sc2C)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C51H34F6O4S2/c1-29-41(25-43(62-29)35-21-17-31(18-22-35)27-60-47(58)39-15-7-11-33-9-3-5-13-37(33)39)45-46(50(54,55)51(56,57)49(45,52)53)42-26-44(63-30(42)2)36-23-19-32(20-24-36)28-61-48(59)40-16-8-12-34-10-4-6-14-38(34)40/h3-26H,27-28H2,1-2H3
InChIKeyZXJJBHXINWLRTN-UHFFFAOYSA-N
MW888.95 g/mol
LogP14.61
Rot. Bonds10

About [4-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-[4-(naphthalene-1-carbonyloxymethyl)phenyl]thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]methyl naphthalene-1-carboxylate

[4-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-[4-(naphthalene-1-carbonyloxymethyl)phenyl]thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]methyl naphthalene-1-carboxylate (PubChem CID 102106400) has the molecular formula C51H34F6O4S2 and a molecular weight of 888.95 g/mol. Its IUPAC name is [4-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-[4-(naphthalene-1-carbonyloxymethyl)phenyl]thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]methyl naphthalene-1-carboxylate.

Molecular Properties

Compound Name[4-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-[4-(naphthalene-1-carbonyloxymethyl)phenyl]thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]methyl naphthalene-1-carboxylate
PubChem CID102106400
Molecular FormulaC51H34F6O4S2
Molecular Weight888.95 g/mol
Exact Mass888.18
IUPAC Name[4-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-[4-(naphthalene-1-carbonyloxymethyl)phenyl]thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]methyl naphthalene-1-carboxylate
SMILESCc1sc(-c2ccc(COC(=O)c3cccc4ccccc34)cc2)cc1C1=C(c2cc(-c3ccc(COC(=O)c4cccc5ccccc45)cc3)sc2C)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C51H34F6O4S2/c1-29-41(25-43(62-29)35-21-17-31(18-22-35)27-60-47(58)39-15-7-11-33-9-3-5-13-37(33)39)45-46(50(54,55)51(56,57)49(45,52)53)42-26-44(63-30(42)2)36-23-19-32(20-24-36)28-61-48(59)40-16-8-12-34-10-4-6-14-38(34)40/h3-26H,27-28H2,1-2H3
InChIKeyZXJJBHXINWLRTN-UHFFFAOYSA-N
XLogP14.61
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500888.95
LogP ≤ 514.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-[4-(naphthalene-1-carbonyloxymethyl)phenyl]thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]methyl naphthalene-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-[4-(naphthalene-1-carbonyloxymethyl)phenyl]thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]methyl naphthalene-1-carboxylate?
The IUPAC name of [4-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-[4-(naphthalene-1-carbonyloxymethyl)phenyl]thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]methyl naphthalene-1-carboxylate (CID 102106400) is [4-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-[4-(naphthalene-1-carbonyloxymethyl)phenyl]thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]methyl naphthalene-1-carboxylate.
What is the SMILES notation for [4-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-[4-(naphthalene-1-carbonyloxymethyl)phenyl]thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]methyl naphthalene-1-carboxylate?
The canonical SMILES for [4-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-[4-(naphthalene-1-carbonyloxymethyl)phenyl]thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]methyl naphthalene-1-carboxylate is Cc1sc(-c2ccc(COC(=O)c3cccc4ccccc34)cc2)cc1C1=C(c2cc(-c3ccc(COC(=O)c4cccc5ccccc45)cc3)sc2C)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of [4-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-[4-(naphthalene-1-carbonyloxymethyl)phenyl]thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]methyl naphthalene-1-carboxylate?
The InChIKey is ZXJJBHXINWLRTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H34F6O4S2/c1-29-41(25-43(62-29)35-21-17-31(18-22-35)27-60-47(58)39-15-7-11-33-9-3-5-13-37(33)39)45-46(50(54,55)51(56,57)49(45,52)53)42-26-44(63-30(42)2)36-23-19-32(20-24-36)28-61-48(59)40-16-8-12-34-10-4-6-14-38(34)40/h3-26H,27-28H2,1-2H3.
What are the key properties of [4-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-[4-(naphthalene-1-carbonyloxymethyl)phenyl]thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]methyl naphthalene-1-carboxylate?
[4-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-[4-(naphthalene-1-carbonyloxymethyl)phenyl]thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]methyl naphthalene-1-carboxylate has a molecular weight of 888.95 g/mol, XLogP of 14.61, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-[4-(naphthalene-1-carbonyloxymethyl)phenyl]thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]methyl naphthalene-1-carboxylate is sourced from PubChem (CID 102106400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).