1-[4-[4-[4-[4-(4-pentylcyclohexyl)phenyl]cyclohexyl]phenyl]phenyl]sulfanyl-5-[3-(trifluoromethyl)phenyl]sulfanylanthracene-9,10-dione

C56H53F3O2S2 — CID 59690961

IUPAC1-[4-[4-[4-[4-(4-pentylcyclohexyl)phenyl]cyclohexyl]phenyl]phenyl]sulfanyl-5-[3-(trifluoromethyl)phenyl]sulfanylanthracene-9,10-dione
SMILESCCCCCC1CCC(c2ccc(C3CCC(c4ccc(-c5ccc(Sc6cccc7c6C(=O)c6cccc(Sc8cccc(C(F)(F)F)c8)c6C7=O)cc5)cc4)CC3)cc2)CC1
InChIInChI=1S/C56H53F3O2S2/c1-2-3-4-8-36-15-17-37(18-16-36)38-19-21-39(22-20-38)40-23-25-41(26-24-40)42-27-29-43(30-28-42)44-31-33-46(34-32-44)62-50-13-6-11-48-52(50)54(60)49-12-7-14-51(53(49)55(48)61)63-47-10-5-9-45(35-47)56(57,58)59/h5-7,9-14,19-22,27-37,40-41H,2-4,8,15-18,23-26H2,1H3
InChIKeyUINWIFTZFUEVMN-UHFFFAOYSA-N
MW879.17 g/mol
LogP16.75
Rot. Bonds12

About 1-[4-[4-[4-[4-(4-pentylcyclohexyl)phenyl]cyclohexyl]phenyl]phenyl]sulfanyl-5-[3-(trifluoromethyl)phenyl]sulfanylanthracene-9,10-dione

1-[4-[4-[4-[4-(4-pentylcyclohexyl)phenyl]cyclohexyl]phenyl]phenyl]sulfanyl-5-[3-(trifluoromethyl)phenyl]sulfanylanthracene-9,10-dione (PubChem CID 59690961) has the molecular formula C56H53F3O2S2 and a molecular weight of 879.17 g/mol. Its IUPAC name is 1-[4-[4-[4-[4-(4-pentylcyclohexyl)phenyl]cyclohexyl]phenyl]phenyl]sulfanyl-5-[3-(trifluoromethyl)phenyl]sulfanylanthracene-9,10-dione.

Molecular Properties

Compound Name1-[4-[4-[4-[4-(4-pentylcyclohexyl)phenyl]cyclohexyl]phenyl]phenyl]sulfanyl-5-[3-(trifluoromethyl)phenyl]sulfanylanthracene-9,10-dione
PubChem CID59690961
Molecular FormulaC56H53F3O2S2
Molecular Weight879.17 g/mol
Exact Mass878.34
IUPAC Name1-[4-[4-[4-[4-(4-pentylcyclohexyl)phenyl]cyclohexyl]phenyl]phenyl]sulfanyl-5-[3-(trifluoromethyl)phenyl]sulfanylanthracene-9,10-dione
SMILESCCCCCC1CCC(c2ccc(C3CCC(c4ccc(-c5ccc(Sc6cccc7c6C(=O)c6cccc(Sc8cccc(C(F)(F)F)c8)c6C7=O)cc5)cc4)CC3)cc2)CC1
InChIInChI=1S/C56H53F3O2S2/c1-2-3-4-8-36-15-17-37(18-16-36)38-19-21-39(22-20-38)40-23-25-41(26-24-40)42-27-29-43(30-28-42)44-31-33-46(34-32-44)62-50-13-6-11-48-52(50)54(60)49-12-7-14-51(53(49)55(48)61)63-47-10-5-9-45(35-47)56(57,58)59/h5-7,9-14,19-22,27-37,40-41H,2-4,8,15-18,23-26H2,1H3
InChIKeyUINWIFTZFUEVMN-UHFFFAOYSA-N
XLogP16.75
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.17
LogP ≤ 516.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[4-[4-[4-[4-(4-pentylcyclohexyl)phenyl]cyclohexyl]phenyl]phenyl]sulfanyl-5-[3-(trifluoromethyl)phenyl]sulfanylanthracene-9,10-dione with MolForge

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Related Compounds

9,10-Anthracenedione, 1,8-bis(phenylthio)-
CID 83650
9,10-Anthracenedione, 1-(phenylthio)-
CID 25905
14H-anthra[2,1,9-mna]thioxanthen-14-one
CID 85358
Anthraquinone, 2-(phenylthio)-
CID 25906
9,10-Anthracenedione, 1,5-bis(phenylthio)-
CID 91914
2,3-Bis(naphthalen-2-ylsulfanyl)naphthalene-1,4-dione
CID 312602
2,3-Bis[(4-ethylphenyl)sulfanyl]-1,4-difluoro-9,10-dihydroanthracene-9,10-dione
CID 3501334
9,10-Anthracenedione, 1,5-bis[(4-methylphenyl)thio]-
CID 11004910
9,10-Anthracenedione, 1,5-bis[(2-phenylethyl)thio]-
CID 11016320
9,10-Anthracenedione, 1,5-bis[(phenylmethyl)thio]-
CID 11026790
9,10-Anthracenedione, 1,5-bis(ethylthio)-
CID 11142042
9,10-Anthracenedione, 1,5-bis(propylthio)-
CID 11760086

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4-[4-(4-pentylcyclohexyl)phenyl]cyclohexyl]phenyl]phenyl]sulfanyl-5-[3-(trifluoromethyl)phenyl]sulfanylanthracene-9,10-dione?
The IUPAC name of 1-[4-[4-[4-[4-(4-pentylcyclohexyl)phenyl]cyclohexyl]phenyl]phenyl]sulfanyl-5-[3-(trifluoromethyl)phenyl]sulfanylanthracene-9,10-dione (CID 59690961) is 1-[4-[4-[4-[4-(4-pentylcyclohexyl)phenyl]cyclohexyl]phenyl]phenyl]sulfanyl-5-[3-(trifluoromethyl)phenyl]sulfanylanthracene-9,10-dione.
What is the SMILES notation for 1-[4-[4-[4-[4-(4-pentylcyclohexyl)phenyl]cyclohexyl]phenyl]phenyl]sulfanyl-5-[3-(trifluoromethyl)phenyl]sulfanylanthracene-9,10-dione?
The canonical SMILES for 1-[4-[4-[4-[4-(4-pentylcyclohexyl)phenyl]cyclohexyl]phenyl]phenyl]sulfanyl-5-[3-(trifluoromethyl)phenyl]sulfanylanthracene-9,10-dione is CCCCCC1CCC(c2ccc(C3CCC(c4ccc(-c5ccc(Sc6cccc7c6C(=O)c6cccc(Sc8cccc(C(F)(F)F)c8)c6C7=O)cc5)cc4)CC3)cc2)CC1.
What is the InChIKey of 1-[4-[4-[4-[4-(4-pentylcyclohexyl)phenyl]cyclohexyl]phenyl]phenyl]sulfanyl-5-[3-(trifluoromethyl)phenyl]sulfanylanthracene-9,10-dione?
The InChIKey is UINWIFTZFUEVMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H53F3O2S2/c1-2-3-4-8-36-15-17-37(18-16-36)38-19-21-39(22-20-38)40-23-25-41(26-24-40)42-27-29-43(30-28-42)44-31-33-46(34-32-44)62-50-13-6-11-48-52(50)54(60)49-12-7-14-51(53(49)55(48)61)63-47-10-5-9-45(35-47)56(57,58)59/h5-7,9-14,19-22,27-37,40-41H,2-4,8,15-18,23-26H2,1H3.
What are the key properties of 1-[4-[4-[4-[4-(4-pentylcyclohexyl)phenyl]cyclohexyl]phenyl]phenyl]sulfanyl-5-[3-(trifluoromethyl)phenyl]sulfanylanthracene-9,10-dione?
1-[4-[4-[4-[4-(4-pentylcyclohexyl)phenyl]cyclohexyl]phenyl]phenyl]sulfanyl-5-[3-(trifluoromethyl)phenyl]sulfanylanthracene-9,10-dione has a molecular weight of 879.17 g/mol, XLogP of 16.75, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[4-[4-(4-pentylcyclohexyl)phenyl]cyclohexyl]phenyl]phenyl]sulfanyl-5-[3-(trifluoromethyl)phenyl]sulfanylanthracene-9,10-dione is sourced from PubChem (CID 59690961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).