methyl 4-(14-phenylpentacen-5-yl)benzoate

C36H24O2 — CID 102261293

IUPACmethyl 4-(14-phenylpentacen-5-yl)benzoate
SMILESCOC(=O)c1ccc(-c2c3ccccc3c(-c3ccccc3)c3cc4cc5ccccc5cc4cc23)cc1
InChIInChI=1S/C36H24O2/c1-38-36(37)25-17-15-24(16-18-25)35-31-14-8-7-13-30(31)34(23-9-3-2-4-10-23)32-21-28-19-26-11-5-6-12-27(26)20-29(28)22-33(32)35/h2-22H,1H3
InChIKeyAUZOHQXMTRYFGC-UHFFFAOYSA-N
MW488.59 g/mol
LogP9.42
Rot. Bonds3

About methyl 4-(14-phenylpentacen-5-yl)benzoate

methyl 4-(14-phenylpentacen-5-yl)benzoate (PubChem CID 102261293) has the molecular formula C36H24O2 and a molecular weight of 488.59 g/mol. Its IUPAC name is methyl 4-(14-phenylpentacen-5-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(14-phenylpentacen-5-yl)benzoate
PubChem CID102261293
Molecular FormulaC36H24O2
Molecular Weight488.59 g/mol
Exact Mass488.18
IUPAC Namemethyl 4-(14-phenylpentacen-5-yl)benzoate
SMILESCOC(=O)c1ccc(-c2c3ccccc3c(-c3ccccc3)c3cc4cc5ccccc5cc4cc23)cc1
InChIInChI=1S/C36H24O2/c1-38-36(37)25-17-15-24(16-18-25)35-31-14-8-7-13-30(31)34(23-9-3-2-4-10-23)32-21-28-19-26-11-5-6-12-27(26)20-29(28)22-33(32)35/h2-22H,1H3
InChIKeyAUZOHQXMTRYFGC-UHFFFAOYSA-N
XLogP9.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.59
LogP ≤ 59.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

5,12-bis[4-(4-phenylphenyl)phenyl]tetracene
CID 140754623
methyl 2-phenylazulene-6-carboxylate
CID 23257786
6,13-bis(4-phenylphenyl)pentacene;ruthenium
CID 161148956
methyl 4-(4-phenylphenoxy)benzoate
CID 15230373
methyl 4-[15,28,41-tris(4-methoxycarbonylphenyl)-53,55-diaza-54,56-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(53),2,4,6,8,10,12,14,16(55),17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51-heptacosaen-2-yl]benzoate;palladium(2+)
CID 22835704
anisole;methyl 4-methoxybenzoate
CID 158093995
5,12-diphenyltetracene;5,6,11,12-tetraphenyltetracene
CID 160818251
methyl 4-[2-(4-methoxyphenyl)-1H-indol-3-yl]benzoate
CID 71517932
ethane;methyl naphthalene-2-carboxylate
CID 143895262
methyl 1-phenylphenanthrene-3-carboxylate
CID 14065000
CID 157228504
CID 157228504
iron;methyl 4-(4-methoxycarbonylphenyl)benzoate
CID 159353152

Frequently Asked Questions

What is the IUPAC name of methyl 4-(14-phenylpentacen-5-yl)benzoate?
The IUPAC name of methyl 4-(14-phenylpentacen-5-yl)benzoate (CID 102261293) is methyl 4-(14-phenylpentacen-5-yl)benzoate.
What is the SMILES notation for methyl 4-(14-phenylpentacen-5-yl)benzoate?
The canonical SMILES for methyl 4-(14-phenylpentacen-5-yl)benzoate is COC(=O)c1ccc(-c2c3ccccc3c(-c3ccccc3)c3cc4cc5ccccc5cc4cc23)cc1.
What is the InChIKey of methyl 4-(14-phenylpentacen-5-yl)benzoate?
The InChIKey is AUZOHQXMTRYFGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H24O2/c1-38-36(37)25-17-15-24(16-18-25)35-31-14-8-7-13-30(31)34(23-9-3-2-4-10-23)32-21-28-19-26-11-5-6-12-27(26)20-29(28)22-33(32)35/h2-22H,1H3.
What are the key properties of methyl 4-(14-phenylpentacen-5-yl)benzoate?
methyl 4-(14-phenylpentacen-5-yl)benzoate has a molecular weight of 488.59 g/mol, XLogP of 9.42, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(14-phenylpentacen-5-yl)benzoate is sourced from PubChem (CID 102261293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).