6-hydroxyhexyl 4-[12-[4-(6-hydroxyhexoxycarbonyl)phenoxy]-6,11-dioxo-2-phenylsulfanyltetracen-5-yl]oxybenzoate

C50H46O10S — CID 18991435

IUPAC6-hydroxyhexyl 4-[12-[4-(6-hydroxyhexoxycarbonyl)phenoxy]-6,11-dioxo-2-phenylsulfanyltetracen-5-yl]oxybenzoate
SMILESO=C(OCCCCCCO)c1ccc(Oc2c3c(c(Oc4ccc(C(=O)OCCCCCCO)cc4)c4cc(Sc5ccccc5)ccc24)C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C50H46O10S/c51-28-10-1-3-12-30-57-49(55)33-18-22-35(23-19-33)59-47-41-27-26-38(61-37-14-6-5-7-15-37)32-42(41)48(44-43(47)45(53)39-16-8-9-17-40(39)46(44)54)60-36-24-20-34(21-25-36)50(56)58-31-13-4-2-11-29-52/h5-9,14-27,32,51-52H,1-4,10-13,28-31H2
InChIKeyAOWPSKBTGOPXDA-UHFFFAOYSA-N
MW838.97 g/mol
LogP10.77
Rot. Bonds20

About 6-hydroxyhexyl 4-[12-[4-(6-hydroxyhexoxycarbonyl)phenoxy]-6,11-dioxo-2-phenylsulfanyltetracen-5-yl]oxybenzoate

6-hydroxyhexyl 4-[12-[4-(6-hydroxyhexoxycarbonyl)phenoxy]-6,11-dioxo-2-phenylsulfanyltetracen-5-yl]oxybenzoate (PubChem CID 18991435) has the molecular formula C50H46O10S and a molecular weight of 838.97 g/mol. Its IUPAC name is 6-hydroxyhexyl 4-[12-[4-(6-hydroxyhexoxycarbonyl)phenoxy]-6,11-dioxo-2-phenylsulfanyltetracen-5-yl]oxybenzoate.

Molecular Properties

Compound Name6-hydroxyhexyl 4-[12-[4-(6-hydroxyhexoxycarbonyl)phenoxy]-6,11-dioxo-2-phenylsulfanyltetracen-5-yl]oxybenzoate
PubChem CID18991435
Molecular FormulaC50H46O10S
Molecular Weight838.97 g/mol
Exact Mass838.28
IUPAC Name6-hydroxyhexyl 4-[12-[4-(6-hydroxyhexoxycarbonyl)phenoxy]-6,11-dioxo-2-phenylsulfanyltetracen-5-yl]oxybenzoate
SMILESO=C(OCCCCCCO)c1ccc(Oc2c3c(c(Oc4ccc(C(=O)OCCCCCCO)cc4)c4cc(Sc5ccccc5)ccc24)C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C50H46O10S/c51-28-10-1-3-12-30-57-49(55)33-18-22-35(23-19-33)59-47-41-27-26-38(61-37-14-6-5-7-15-37)32-42(41)48(44-43(47)45(53)39-16-8-9-17-40(39)46(44)54)60-36-24-20-34(21-25-36)50(56)58-31-13-4-2-11-29-52/h5-9,14-27,32,51-52H,1-4,10-13,28-31H2
InChIKeyAOWPSKBTGOPXDA-UHFFFAOYSA-N
XLogP10.77
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500838.97
LogP ≤ 510.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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 6-hydroxyhexyl 4-[12-[4-(6-hydroxyhexoxycarbonyl)phenoxy]-6,11-dioxo-2-phenylsulfanyltetracen-5-yl]oxybenzoate?
The IUPAC name of 6-hydroxyhexyl 4-[12-[4-(6-hydroxyhexoxycarbonyl)phenoxy]-6,11-dioxo-2-phenylsulfanyltetracen-5-yl]oxybenzoate (CID 18991435) is 6-hydroxyhexyl 4-[12-[4-(6-hydroxyhexoxycarbonyl)phenoxy]-6,11-dioxo-2-phenylsulfanyltetracen-5-yl]oxybenzoate.
What is the SMILES notation for 6-hydroxyhexyl 4-[12-[4-(6-hydroxyhexoxycarbonyl)phenoxy]-6,11-dioxo-2-phenylsulfanyltetracen-5-yl]oxybenzoate?
The canonical SMILES for 6-hydroxyhexyl 4-[12-[4-(6-hydroxyhexoxycarbonyl)phenoxy]-6,11-dioxo-2-phenylsulfanyltetracen-5-yl]oxybenzoate is O=C(OCCCCCCO)c1ccc(Oc2c3c(c(Oc4ccc(C(=O)OCCCCCCO)cc4)c4cc(Sc5ccccc5)ccc24)C(=O)c2ccccc2C3=O)cc1.
What is the InChIKey of 6-hydroxyhexyl 4-[12-[4-(6-hydroxyhexoxycarbonyl)phenoxy]-6,11-dioxo-2-phenylsulfanyltetracen-5-yl]oxybenzoate?
The InChIKey is AOWPSKBTGOPXDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H46O10S/c51-28-10-1-3-12-30-57-49(55)33-18-22-35(23-19-33)59-47-41-27-26-38(61-37-14-6-5-7-15-37)32-42(41)48(44-43(47)45(53)39-16-8-9-17-40(39)46(44)54)60-36-24-20-34(21-25-36)50(56)58-31-13-4-2-11-29-52/h5-9,14-27,32,51-52H,1-4,10-13,28-31H2.
What are the key properties of 6-hydroxyhexyl 4-[12-[4-(6-hydroxyhexoxycarbonyl)phenoxy]-6,11-dioxo-2-phenylsulfanyltetracen-5-yl]oxybenzoate?
6-hydroxyhexyl 4-[12-[4-(6-hydroxyhexoxycarbonyl)phenoxy]-6,11-dioxo-2-phenylsulfanyltetracen-5-yl]oxybenzoate has a molecular weight of 838.97 g/mol, XLogP of 10.77, 20 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxyhexyl 4-[12-[4-(6-hydroxyhexoxycarbonyl)phenoxy]-6,11-dioxo-2-phenylsulfanyltetracen-5-yl]oxybenzoate is sourced from PubChem (CID 18991435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).