6-(oxan-2-yloxy)hexyl 4-[12-[4-[6-(oxan-2-yloxy)hexoxycarbonyl]phenoxy]-6,11-dioxo-2-phenylsulfanyltetracen-5-yl]oxybenzoate

C60H62O12S — CID 19959612

IUPAC6-(oxan-2-yloxy)hexyl 4-[12-[4-[6-(oxan-2-yloxy)hexoxycarbonyl]phenoxy]-6,11-dioxo-2-phenylsulfanyltetracen-5-yl]oxybenzoate
SMILESO=C(OCCCCCCOC1CCCCO1)c1ccc(Oc2c3c(c(Oc4ccc(C(=O)OCCCCCCOC5CCCCO5)cc4)c4cc(Sc5ccccc5)ccc24)C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C60H62O12S/c61-55-47-20-8-9-21-48(47)56(62)54-53(55)57(71-43-28-24-41(25-29-43)59(63)69-38-14-3-1-12-34-65-51-22-10-16-36-67-51)49-33-32-46(73-45-18-6-5-7-19-45)40-50(49)58(54)72-44-30-26-42(27-31-44)60(64)70-39-15-4-2-13-35-66-52-23-11-17-37-68-52/h5-9,18-21,24-33,40,51-52H,1-4,10-17,22-23,34-39H2
InChIKeyGGFNJEWGCNHEJY-UHFFFAOYSA-N
MW1007.21 g/mol
LogP13.87
Rot. Bonds24

About 6-(oxan-2-yloxy)hexyl 4-[12-[4-[6-(oxan-2-yloxy)hexoxycarbonyl]phenoxy]-6,11-dioxo-2-phenylsulfanyltetracen-5-yl]oxybenzoate

6-(oxan-2-yloxy)hexyl 4-[12-[4-[6-(oxan-2-yloxy)hexoxycarbonyl]phenoxy]-6,11-dioxo-2-phenylsulfanyltetracen-5-yl]oxybenzoate (PubChem CID 19959612) has the molecular formula C60H62O12S and a molecular weight of 1007.21 g/mol. Its IUPAC name is 6-(oxan-2-yloxy)hexyl 4-[12-[4-[6-(oxan-2-yloxy)hexoxycarbonyl]phenoxy]-6,11-dioxo-2-phenylsulfanyltetracen-5-yl]oxybenzoate.

Molecular Properties

Compound Name6-(oxan-2-yloxy)hexyl 4-[12-[4-[6-(oxan-2-yloxy)hexoxycarbonyl]phenoxy]-6,11-dioxo-2-phenylsulfanyltetracen-5-yl]oxybenzoate
PubChem CID19959612
Molecular FormulaC60H62O12S
Molecular Weight1007.21 g/mol
Exact Mass1006.40
IUPAC Name6-(oxan-2-yloxy)hexyl 4-[12-[4-[6-(oxan-2-yloxy)hexoxycarbonyl]phenoxy]-6,11-dioxo-2-phenylsulfanyltetracen-5-yl]oxybenzoate
SMILESO=C(OCCCCCCOC1CCCCO1)c1ccc(Oc2c3c(c(Oc4ccc(C(=O)OCCCCCCOC5CCCCO5)cc4)c4cc(Sc5ccccc5)ccc24)C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C60H62O12S/c61-55-47-20-8-9-21-48(47)56(62)54-53(55)57(71-43-28-24-41(25-29-43)59(63)69-38-14-3-1-12-34-65-51-22-10-16-36-67-51)49-33-32-46(73-45-18-6-5-7-19-45)40-50(49)58(54)72-44-30-26-42(27-31-44)60(64)70-39-15-4-2-13-35-66-52-23-11-17-37-68-52/h5-9,18-21,24-33,40,51-52H,1-4,10-17,22-23,34-39H2
InChIKeyGGFNJEWGCNHEJY-UHFFFAOYSA-N
XLogP13.87
TPSA142.12 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds24
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001007.21
LogP ≤ 513.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 6-(oxan-2-yloxy)hexyl 4-[12-[4-[6-(oxan-2-yloxy)hexoxycarbonyl]phenoxy]-6,11-dioxo-2-phenylsulfanyltetracen-5-yl]oxybenzoate with MolForge

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Related Compounds

6-(oxan-2-yloxy)hexyl 4-(5,12-dioxotetracen-1-yl)oxybenzoate
CID 22075885
8-(oxan-2-yloxy)octyl benzoate
CID 11551737
6-(oxan-2-yloxy)hexyl 4-hydroxybenzoate
CID 19959611
methyl 4-[12-(oxan-2-yloxy)dodecoxy]benzoate
CID 67066837
[4-[6-(oxan-2-yloxy)hexoxy]anilino] 4-nitro-9,10-dioxoanthracene-2-carboxylate
CID 87769331
bis[8-(oxan-2-yloxy)octyl] 5-[(2-methylpropan-2-yl)oxycarbonylamino]benzene-1,3-dicarboxylate
CID 10941543
phenyl 4-(oxan-2-yloxy)butanoate
CID 86032233
2-(oxan-2-yloxy)ethyl 3-hydroxynaphthalene-2-carboxylate
CID 119040609
[4-[2-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenoxy]carbonylphenyl] 4-[6-(oxan-2-yloxy)hexoxy]benzoate
CID 170355638
[4-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethoxy]phenyl]-phenylmethanone
CID 165391674
7-(oxan-2-yloxy)-1-phenylheptan-3-one
CID 14472634
3-[4-(oxan-2-yloxy)butyl]-1,2,3,4-tetrahydroanthracen-2-ol
CID 11089544

Frequently Asked Questions

What is the IUPAC name of 6-(oxan-2-yloxy)hexyl 4-[12-[4-[6-(oxan-2-yloxy)hexoxycarbonyl]phenoxy]-6,11-dioxo-2-phenylsulfanyltetracen-5-yl]oxybenzoate?
The IUPAC name of 6-(oxan-2-yloxy)hexyl 4-[12-[4-[6-(oxan-2-yloxy)hexoxycarbonyl]phenoxy]-6,11-dioxo-2-phenylsulfanyltetracen-5-yl]oxybenzoate (CID 19959612) is 6-(oxan-2-yloxy)hexyl 4-[12-[4-[6-(oxan-2-yloxy)hexoxycarbonyl]phenoxy]-6,11-dioxo-2-phenylsulfanyltetracen-5-yl]oxybenzoate.
What is the SMILES notation for 6-(oxan-2-yloxy)hexyl 4-[12-[4-[6-(oxan-2-yloxy)hexoxycarbonyl]phenoxy]-6,11-dioxo-2-phenylsulfanyltetracen-5-yl]oxybenzoate?
The canonical SMILES for 6-(oxan-2-yloxy)hexyl 4-[12-[4-[6-(oxan-2-yloxy)hexoxycarbonyl]phenoxy]-6,11-dioxo-2-phenylsulfanyltetracen-5-yl]oxybenzoate is O=C(OCCCCCCOC1CCCCO1)c1ccc(Oc2c3c(c(Oc4ccc(C(=O)OCCCCCCOC5CCCCO5)cc4)c4cc(Sc5ccccc5)ccc24)C(=O)c2ccccc2C3=O)cc1.
What is the InChIKey of 6-(oxan-2-yloxy)hexyl 4-[12-[4-[6-(oxan-2-yloxy)hexoxycarbonyl]phenoxy]-6,11-dioxo-2-phenylsulfanyltetracen-5-yl]oxybenzoate?
The InChIKey is GGFNJEWGCNHEJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H62O12S/c61-55-47-20-8-9-21-48(47)56(62)54-53(55)57(71-43-28-24-41(25-29-43)59(63)69-38-14-3-1-12-34-65-51-22-10-16-36-67-51)49-33-32-46(73-45-18-6-5-7-19-45)40-50(49)58(54)72-44-30-26-42(27-31-44)60(64)70-39-15-4-2-13-35-66-52-23-11-17-37-68-52/h5-9,18-21,24-33,40,51-52H,1-4,10-17,22-23,34-39H2.
What are the key properties of 6-(oxan-2-yloxy)hexyl 4-[12-[4-[6-(oxan-2-yloxy)hexoxycarbonyl]phenoxy]-6,11-dioxo-2-phenylsulfanyltetracen-5-yl]oxybenzoate?
6-(oxan-2-yloxy)hexyl 4-[12-[4-[6-(oxan-2-yloxy)hexoxycarbonyl]phenoxy]-6,11-dioxo-2-phenylsulfanyltetracen-5-yl]oxybenzoate has a molecular weight of 1007.21 g/mol, XLogP of 13.87, 24 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(oxan-2-yloxy)hexyl 4-[12-[4-[6-(oxan-2-yloxy)hexoxycarbonyl]phenoxy]-6,11-dioxo-2-phenylsulfanyltetracen-5-yl]oxybenzoate is sourced from PubChem (CID 19959612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).