[4-[4-[2-[4-[5-(4-tert-butylphenyl)sulfanyl-9,10-dioxoanthracen-1-yl]sulfanylphenyl]ethyl]phenyl]cyclohexyl] heptanoate

C51H54O4S2 — CID 59691022

IUPAC[4-[4-[2-[4-[5-(4-tert-butylphenyl)sulfanyl-9,10-dioxoanthracen-1-yl]sulfanylphenyl]ethyl]phenyl]cyclohexyl] heptanoate
SMILESCCCCCCC(=O)OC1CCC(c2ccc(CCc3ccc(Sc4cccc5c4C(=O)c4cccc(Sc6ccc(C(C)(C)C)cc6)c4C5=O)cc3)cc2)CC1
InChIInChI=1S/C51H54O4S2/c1-5-6-7-8-15-46(52)55-39-28-24-37(25-29-39)36-22-18-34(19-23-36)16-17-35-20-30-40(31-21-35)56-44-13-9-11-42-47(44)49(53)43-12-10-14-45(48(43)50(42)54)57-41-32-26-38(27-33-41)51(2,3)4/h9-14,18-23,26-27,30-33,37,39H,5-8,15-17,24-25,28-29H2,1-4H3
InChIKeyOCFZJKIJEOXQMS-UHFFFAOYSA-N
MW795.12 g/mol
LogP13.39
Rot. Bonds14

About [4-[4-[2-[4-[5-(4-tert-butylphenyl)sulfanyl-9,10-dioxoanthracen-1-yl]sulfanylphenyl]ethyl]phenyl]cyclohexyl] heptanoate

[4-[4-[2-[4-[5-(4-tert-butylphenyl)sulfanyl-9,10-dioxoanthracen-1-yl]sulfanylphenyl]ethyl]phenyl]cyclohexyl] heptanoate (PubChem CID 59691022) has the molecular formula C51H54O4S2 and a molecular weight of 795.12 g/mol. Its IUPAC name is [4-[4-[2-[4-[5-(4-tert-butylphenyl)sulfanyl-9,10-dioxoanthracen-1-yl]sulfanylphenyl]ethyl]phenyl]cyclohexyl] heptanoate.

Molecular Properties

Compound Name[4-[4-[2-[4-[5-(4-tert-butylphenyl)sulfanyl-9,10-dioxoanthracen-1-yl]sulfanylphenyl]ethyl]phenyl]cyclohexyl] heptanoate
PubChem CID59691022
Molecular FormulaC51H54O4S2
Molecular Weight795.12 g/mol
Exact Mass794.35
IUPAC Name[4-[4-[2-[4-[5-(4-tert-butylphenyl)sulfanyl-9,10-dioxoanthracen-1-yl]sulfanylphenyl]ethyl]phenyl]cyclohexyl] heptanoate
SMILESCCCCCCC(=O)OC1CCC(c2ccc(CCc3ccc(Sc4cccc5c4C(=O)c4cccc(Sc6ccc(C(C)(C)C)cc6)c4C5=O)cc3)cc2)CC1
InChIInChI=1S/C51H54O4S2/c1-5-6-7-8-15-46(52)55-39-28-24-37(25-29-39)36-22-18-34(19-23-36)16-17-35-20-30-40(31-21-35)56-44-13-9-11-42-47(44)49(53)43-12-10-14-45(48(43)50(42)54)57-41-32-26-38(27-33-41)51(2,3)4/h9-14,18-23,26-27,30-33,37,39H,5-8,15-17,24-25,28-29H2,1-4H3
InChIKeyOCFZJKIJEOXQMS-UHFFFAOYSA-N
XLogP13.39
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.12
LogP ≤ 513.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[2-[4-[5-(4-tert-butylphenyl)sulfanyl-9,10-dioxoanthracen-1-yl]sulfanylphenyl]ethyl]phenyl]cyclohexyl] heptanoate?
The IUPAC name of [4-[4-[2-[4-[5-(4-tert-butylphenyl)sulfanyl-9,10-dioxoanthracen-1-yl]sulfanylphenyl]ethyl]phenyl]cyclohexyl] heptanoate (CID 59691022) is [4-[4-[2-[4-[5-(4-tert-butylphenyl)sulfanyl-9,10-dioxoanthracen-1-yl]sulfanylphenyl]ethyl]phenyl]cyclohexyl] heptanoate.
What is the SMILES notation for [4-[4-[2-[4-[5-(4-tert-butylphenyl)sulfanyl-9,10-dioxoanthracen-1-yl]sulfanylphenyl]ethyl]phenyl]cyclohexyl] heptanoate?
The canonical SMILES for [4-[4-[2-[4-[5-(4-tert-butylphenyl)sulfanyl-9,10-dioxoanthracen-1-yl]sulfanylphenyl]ethyl]phenyl]cyclohexyl] heptanoate is CCCCCCC(=O)OC1CCC(c2ccc(CCc3ccc(Sc4cccc5c4C(=O)c4cccc(Sc6ccc(C(C)(C)C)cc6)c4C5=O)cc3)cc2)CC1.
What is the InChIKey of [4-[4-[2-[4-[5-(4-tert-butylphenyl)sulfanyl-9,10-dioxoanthracen-1-yl]sulfanylphenyl]ethyl]phenyl]cyclohexyl] heptanoate?
The InChIKey is OCFZJKIJEOXQMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H54O4S2/c1-5-6-7-8-15-46(52)55-39-28-24-37(25-29-39)36-22-18-34(19-23-36)16-17-35-20-30-40(31-21-35)56-44-13-9-11-42-47(44)49(53)43-12-10-14-45(48(43)50(42)54)57-41-32-26-38(27-33-41)51(2,3)4/h9-14,18-23,26-27,30-33,37,39H,5-8,15-17,24-25,28-29H2,1-4H3.
What are the key properties of [4-[4-[2-[4-[5-(4-tert-butylphenyl)sulfanyl-9,10-dioxoanthracen-1-yl]sulfanylphenyl]ethyl]phenyl]cyclohexyl] heptanoate?
[4-[4-[2-[4-[5-(4-tert-butylphenyl)sulfanyl-9,10-dioxoanthracen-1-yl]sulfanylphenyl]ethyl]phenyl]cyclohexyl] heptanoate has a molecular weight of 795.12 g/mol, XLogP of 13.39, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[2-[4-[5-(4-tert-butylphenyl)sulfanyl-9,10-dioxoanthracen-1-yl]sulfanylphenyl]ethyl]phenyl]cyclohexyl] heptanoate is sourced from PubChem (CID 59691022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).