bis(3-decoxycarbonyl-5-hydroxyphenyl) 1,12-dimethylbenzo[c]phenanthrene-5,8-dicarboxylate

C56H64O10 — CID 102142303

IUPACbis(3-decoxycarbonyl-5-hydroxyphenyl) 1,12-dimethylbenzo[c]phenanthrene-5,8-dicarboxylate
SMILESCCCCCCCCCCOC(=O)c1cc(O)cc(OC(=O)c2cc3cc(C(=O)Oc4cc(O)cc(C(=O)OCCCCCCCCCC)c4)c4cccc(C)c4c3c3c(C)cccc23)c1
InChIInChI=1S/C56H64O10/c1-5-7-9-11-13-15-17-19-27-63-53(59)40-29-42(57)35-44(31-40)65-55(61)48-33-39-34-49(47-26-22-24-38(4)51(47)52(39)50-37(3)23-21-25-46(48)50)56(62)66-45-32-41(30-43(58)36-45)54(60)64-28-20-18-16-14-12-10-8-6-2/h21-26,29-36,57-58H,5-20,27-28H2,1-4H3
InChIKeyBONPDDROHVBQNP-UHFFFAOYSA-N
MW897.12 g/mol
LogP14.21
Rot. Bonds24

About bis(3-decoxycarbonyl-5-hydroxyphenyl) 1,12-dimethylbenzo[c]phenanthrene-5,8-dicarboxylate

bis(3-decoxycarbonyl-5-hydroxyphenyl) 1,12-dimethylbenzo[c]phenanthrene-5,8-dicarboxylate (PubChem CID 102142303) has the molecular formula C56H64O10 and a molecular weight of 897.12 g/mol. Its IUPAC name is bis(3-decoxycarbonyl-5-hydroxyphenyl) 1,12-dimethylbenzo[c]phenanthrene-5,8-dicarboxylate.

Molecular Properties

Compound Namebis(3-decoxycarbonyl-5-hydroxyphenyl) 1,12-dimethylbenzo[c]phenanthrene-5,8-dicarboxylate
PubChem CID102142303
Molecular FormulaC56H64O10
Molecular Weight897.12 g/mol
Exact Mass896.45
IUPAC Namebis(3-decoxycarbonyl-5-hydroxyphenyl) 1,12-dimethylbenzo[c]phenanthrene-5,8-dicarboxylate
SMILESCCCCCCCCCCOC(=O)c1cc(O)cc(OC(=O)c2cc3cc(C(=O)Oc4cc(O)cc(C(=O)OCCCCCCCCCC)c4)c4cccc(C)c4c3c3c(C)cccc23)c1
InChIInChI=1S/C56H64O10/c1-5-7-9-11-13-15-17-19-27-63-53(59)40-29-42(57)35-44(31-40)65-55(61)48-33-39-34-49(47-26-22-24-38(4)51(47)52(39)50-37(3)23-21-25-46(48)50)56(62)66-45-32-41(30-43(58)36-45)54(60)64-28-20-18-16-14-12-10-8-6-2/h21-26,29-36,57-58H,5-20,27-28H2,1-4H3
InChIKeyBONPDDROHVBQNP-UHFFFAOYSA-N
XLogP14.21
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500897.12
LogP ≤ 514.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze bis(3-decoxycarbonyl-5-hydroxyphenyl) 1,12-dimethylbenzo[c]phenanthrene-5,8-dicarboxylate with MolForge

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

Launch Full Analysis

Related Compounds

tetradecyl coronene-1-carboxylate
CID 141183394
3-O-octyl 1-O-propyl benzene-1,3-dicarboxylate
CID 91734111
3-O-(3,4-dimethylphenyl) 1-O-nonyl benzene-1,3-dicarboxylate
CID 91740425
dioctyl benzene-1,2-dicarboxylate;naphthalen-1-ol
CID 174622604
4-O-(3,5-dimethylphenyl) 1-O-hexyl benzene-1,4-dicarboxylate
CID 91736924
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
3-O-(4-methoxyphenyl) 1-O-nonyl benzene-1,3-dicarboxylate
CID 91740458
1-O-heptyl 2-O-naphthalen-1-yl benzene-1,2-dicarboxylate
CID 6423492
azane;dodecyl naphthalene-1-carboxylate
CID 172795658
triheptyl benzene-1,3,5-tricarboxylate
CID 139819124
trihexadecyl benzene-1,3,5-tricarboxylate
CID 130473305
3-O-decyl 1-O-ethyl benzene-1,3-dicarboxylate
CID 525144

Frequently Asked Questions

What is the IUPAC name of bis(3-decoxycarbonyl-5-hydroxyphenyl) 1,12-dimethylbenzo[c]phenanthrene-5,8-dicarboxylate?
The IUPAC name of bis(3-decoxycarbonyl-5-hydroxyphenyl) 1,12-dimethylbenzo[c]phenanthrene-5,8-dicarboxylate (CID 102142303) is bis(3-decoxycarbonyl-5-hydroxyphenyl) 1,12-dimethylbenzo[c]phenanthrene-5,8-dicarboxylate.
What is the SMILES notation for bis(3-decoxycarbonyl-5-hydroxyphenyl) 1,12-dimethylbenzo[c]phenanthrene-5,8-dicarboxylate?
The canonical SMILES for bis(3-decoxycarbonyl-5-hydroxyphenyl) 1,12-dimethylbenzo[c]phenanthrene-5,8-dicarboxylate is CCCCCCCCCCOC(=O)c1cc(O)cc(OC(=O)c2cc3cc(C(=O)Oc4cc(O)cc(C(=O)OCCCCCCCCCC)c4)c4cccc(C)c4c3c3c(C)cccc23)c1.
What is the InChIKey of bis(3-decoxycarbonyl-5-hydroxyphenyl) 1,12-dimethylbenzo[c]phenanthrene-5,8-dicarboxylate?
The InChIKey is BONPDDROHVBQNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H64O10/c1-5-7-9-11-13-15-17-19-27-63-53(59)40-29-42(57)35-44(31-40)65-55(61)48-33-39-34-49(47-26-22-24-38(4)51(47)52(39)50-37(3)23-21-25-46(48)50)56(62)66-45-32-41(30-43(58)36-45)54(60)64-28-20-18-16-14-12-10-8-6-2/h21-26,29-36,57-58H,5-20,27-28H2,1-4H3.
What are the key properties of bis(3-decoxycarbonyl-5-hydroxyphenyl) 1,12-dimethylbenzo[c]phenanthrene-5,8-dicarboxylate?
bis(3-decoxycarbonyl-5-hydroxyphenyl) 1,12-dimethylbenzo[c]phenanthrene-5,8-dicarboxylate has a molecular weight of 897.12 g/mol, XLogP of 14.21, 24 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-decoxycarbonyl-5-hydroxyphenyl) 1,12-dimethylbenzo[c]phenanthrene-5,8-dicarboxylate is sourced from PubChem (CID 102142303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).