4-[1-[2-(4-carboxyphenoxy)-6-phenanthren-9-ylnaphthalen-1-yl]-6-phenanthren-9-ylnaphthalen-2-yl]oxybenzoic acid

C62H38O6 — CID 171488767

IUPAC4-[1-[2-(4-carboxyphenoxy)-6-phenanthren-9-ylnaphthalen-1-yl]-6-phenanthren-9-ylnaphthalen-2-yl]oxybenzoic acid
SMILESO=C(O)c1ccc(Oc2ccc3cc(-c4cc5ccccc5c5ccccc45)ccc3c2-c2c(Oc3ccc(C(=O)O)cc3)ccc3cc(-c4cc5ccccc5c5ccccc45)ccc23)cc1
InChIInChI=1S/C62H38O6/c63-61(64)37-17-25-45(26-18-37)67-57-31-23-41-33-43(55-35-39-9-1-3-11-47(39)51-13-5-7-15-53(51)55)21-29-49(41)59(57)60-50-30-22-44(56-36-40-10-2-4-12-48(40)52-14-6-8-16-54(52)56)34-42(50)24-32-58(60)68-46-27-19-38(20-28-46)62(65)66/h1-36H,(H,63,64)(H,65,66)
InChIKeyZTZQUKXHTQRBJA-UHFFFAOYSA-N
MW878.98 g/mol
LogP16.59
Rot. Bonds9

About 4-[1-[2-(4-carboxyphenoxy)-6-phenanthren-9-ylnaphthalen-1-yl]-6-phenanthren-9-ylnaphthalen-2-yl]oxybenzoic acid

4-[1-[2-(4-carboxyphenoxy)-6-phenanthren-9-ylnaphthalen-1-yl]-6-phenanthren-9-ylnaphthalen-2-yl]oxybenzoic acid (PubChem CID 171488767) has the molecular formula C62H38O6 and a molecular weight of 878.98 g/mol. Its IUPAC name is 4-[1-[2-(4-carboxyphenoxy)-6-phenanthren-9-ylnaphthalen-1-yl]-6-phenanthren-9-ylnaphthalen-2-yl]oxybenzoic acid.

Molecular Properties

Compound Name4-[1-[2-(4-carboxyphenoxy)-6-phenanthren-9-ylnaphthalen-1-yl]-6-phenanthren-9-ylnaphthalen-2-yl]oxybenzoic acid
PubChem CID171488767
Molecular FormulaC62H38O6
Molecular Weight878.98 g/mol
Exact Mass878.27
IUPAC Name4-[1-[2-(4-carboxyphenoxy)-6-phenanthren-9-ylnaphthalen-1-yl]-6-phenanthren-9-ylnaphthalen-2-yl]oxybenzoic acid
SMILESO=C(O)c1ccc(Oc2ccc3cc(-c4cc5ccccc5c5ccccc45)ccc3c2-c2c(Oc3ccc(C(=O)O)cc3)ccc3cc(-c4cc5ccccc5c5ccccc45)ccc23)cc1
InChIInChI=1S/C62H38O6/c63-61(64)37-17-25-45(26-18-37)67-57-31-23-41-33-43(55-35-39-9-1-3-11-47(39)51-13-5-7-15-53(51)55)21-29-49(41)59(57)60-50-30-22-44(56-36-40-10-2-4-12-48(40)52-14-6-8-16-54(52)56)34-42(50)24-32-58(60)68-46-27-19-38(20-28-46)62(65)66/h1-36H,(H,63,64)(H,65,66)
InChIKeyZTZQUKXHTQRBJA-UHFFFAOYSA-N
XLogP16.59
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500878.98
LogP ≤ 516.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-(4-carboxyphenoxy)-6-phenanthren-9-ylnaphthalen-1-yl]-6-phenanthren-9-ylnaphthalen-2-yl]oxybenzoic acid?
The IUPAC name of 4-[1-[2-(4-carboxyphenoxy)-6-phenanthren-9-ylnaphthalen-1-yl]-6-phenanthren-9-ylnaphthalen-2-yl]oxybenzoic acid (CID 171488767) is 4-[1-[2-(4-carboxyphenoxy)-6-phenanthren-9-ylnaphthalen-1-yl]-6-phenanthren-9-ylnaphthalen-2-yl]oxybenzoic acid.
What is the SMILES notation for 4-[1-[2-(4-carboxyphenoxy)-6-phenanthren-9-ylnaphthalen-1-yl]-6-phenanthren-9-ylnaphthalen-2-yl]oxybenzoic acid?
The canonical SMILES for 4-[1-[2-(4-carboxyphenoxy)-6-phenanthren-9-ylnaphthalen-1-yl]-6-phenanthren-9-ylnaphthalen-2-yl]oxybenzoic acid is O=C(O)c1ccc(Oc2ccc3cc(-c4cc5ccccc5c5ccccc45)ccc3c2-c2c(Oc3ccc(C(=O)O)cc3)ccc3cc(-c4cc5ccccc5c5ccccc45)ccc23)cc1.
What is the InChIKey of 4-[1-[2-(4-carboxyphenoxy)-6-phenanthren-9-ylnaphthalen-1-yl]-6-phenanthren-9-ylnaphthalen-2-yl]oxybenzoic acid?
The InChIKey is ZTZQUKXHTQRBJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H38O6/c63-61(64)37-17-25-45(26-18-37)67-57-31-23-41-33-43(55-35-39-9-1-3-11-47(39)51-13-5-7-15-53(51)55)21-29-49(41)59(57)60-50-30-22-44(56-36-40-10-2-4-12-48(40)52-14-6-8-16-54(52)56)34-42(50)24-32-58(60)68-46-27-19-38(20-28-46)62(65)66/h1-36H,(H,63,64)(H,65,66).
What are the key properties of 4-[1-[2-(4-carboxyphenoxy)-6-phenanthren-9-ylnaphthalen-1-yl]-6-phenanthren-9-ylnaphthalen-2-yl]oxybenzoic acid?
4-[1-[2-(4-carboxyphenoxy)-6-phenanthren-9-ylnaphthalen-1-yl]-6-phenanthren-9-ylnaphthalen-2-yl]oxybenzoic acid has a molecular weight of 878.98 g/mol, XLogP of 16.59, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-(4-carboxyphenoxy)-6-phenanthren-9-ylnaphthalen-1-yl]-6-phenanthren-9-ylnaphthalen-2-yl]oxybenzoic acid is sourced from PubChem (CID 171488767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).