4-[3-[10-[3,5-bis(4-carboxyphenyl)phenyl]anthracen-9-yl]-5-(4-carboxyphenyl)phenyl]benzoic acid

C54H34O8 — CID 102102515

IUPAC4-[3-[10-[3,5-bis(4-carboxyphenyl)phenyl]anthracen-9-yl]-5-(4-carboxyphenyl)phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2cc(-c3ccc(C(=O)O)cc3)cc(-c3c4ccccc4c(-c4cc(-c5ccc(C(=O)O)cc5)cc(-c5ccc(C(=O)O)cc5)c4)c4ccccc34)c2)cc1
InChIInChI=1S/C54H34O8/c55-51(56)35-17-9-31(10-18-35)39-25-40(32-11-19-36(20-12-32)52(57)58)28-43(27-39)49-45-5-1-2-6-46(45)50(48-8-4-3-7-47(48)49)44-29-41(33-13-21-37(22-14-33)53(59)60)26-42(30-44)34-15-23-38(24-16-34)54(61)62/h1-30H,(H,55,56)(H,57,58)(H,59,60)(H,61,62)
InChIKeyVBYOYAJNZNBKCO-UHFFFAOYSA-N
MW810.86 g/mol
LogP12.79
Rot. Bonds10

About 4-[3-[10-[3,5-bis(4-carboxyphenyl)phenyl]anthracen-9-yl]-5-(4-carboxyphenyl)phenyl]benzoic acid

4-[3-[10-[3,5-bis(4-carboxyphenyl)phenyl]anthracen-9-yl]-5-(4-carboxyphenyl)phenyl]benzoic acid (PubChem CID 102102515) has the molecular formula C54H34O8 and a molecular weight of 810.86 g/mol. Its IUPAC name is 4-[3-[10-[3,5-bis(4-carboxyphenyl)phenyl]anthracen-9-yl]-5-(4-carboxyphenyl)phenyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[10-[3,5-bis(4-carboxyphenyl)phenyl]anthracen-9-yl]-5-(4-carboxyphenyl)phenyl]benzoic acid
PubChem CID102102515
Molecular FormulaC54H34O8
Molecular Weight810.86 g/mol
Exact Mass810.23
IUPAC Name4-[3-[10-[3,5-bis(4-carboxyphenyl)phenyl]anthracen-9-yl]-5-(4-carboxyphenyl)phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2cc(-c3ccc(C(=O)O)cc3)cc(-c3c4ccccc4c(-c4cc(-c5ccc(C(=O)O)cc5)cc(-c5ccc(C(=O)O)cc5)c4)c4ccccc34)c2)cc1
InChIInChI=1S/C54H34O8/c55-51(56)35-17-9-31(10-18-35)39-25-40(32-11-19-36(20-12-32)52(57)58)28-43(27-39)49-45-5-1-2-6-46(45)50(48-8-4-3-7-47(48)49)44-29-41(33-13-21-37(22-14-33)53(59)60)26-42(30-44)34-15-23-38(24-16-34)54(61)62/h1-30H,(H,55,56)(H,57,58)(H,59,60)(H,61,62)
InChIKeyVBYOYAJNZNBKCO-UHFFFAOYSA-N
XLogP12.79
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.86
LogP ≤ 512.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[10-[3,5-bis(4-carboxyphenyl)phenyl]anthracen-9-yl]-5-(4-carboxyphenyl)phenyl]benzoic acid?
The IUPAC name of 4-[3-[10-[3,5-bis(4-carboxyphenyl)phenyl]anthracen-9-yl]-5-(4-carboxyphenyl)phenyl]benzoic acid (CID 102102515) is 4-[3-[10-[3,5-bis(4-carboxyphenyl)phenyl]anthracen-9-yl]-5-(4-carboxyphenyl)phenyl]benzoic acid.
What is the SMILES notation for 4-[3-[10-[3,5-bis(4-carboxyphenyl)phenyl]anthracen-9-yl]-5-(4-carboxyphenyl)phenyl]benzoic acid?
The canonical SMILES for 4-[3-[10-[3,5-bis(4-carboxyphenyl)phenyl]anthracen-9-yl]-5-(4-carboxyphenyl)phenyl]benzoic acid is O=C(O)c1ccc(-c2cc(-c3ccc(C(=O)O)cc3)cc(-c3c4ccccc4c(-c4cc(-c5ccc(C(=O)O)cc5)cc(-c5ccc(C(=O)O)cc5)c4)c4ccccc34)c2)cc1.
What is the InChIKey of 4-[3-[10-[3,5-bis(4-carboxyphenyl)phenyl]anthracen-9-yl]-5-(4-carboxyphenyl)phenyl]benzoic acid?
The InChIKey is VBYOYAJNZNBKCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H34O8/c55-51(56)35-17-9-31(10-18-35)39-25-40(32-11-19-36(20-12-32)52(57)58)28-43(27-39)49-45-5-1-2-6-46(45)50(48-8-4-3-7-47(48)49)44-29-41(33-13-21-37(22-14-33)53(59)60)26-42(30-44)34-15-23-38(24-16-34)54(61)62/h1-30H,(H,55,56)(H,57,58)(H,59,60)(H,61,62).
What are the key properties of 4-[3-[10-[3,5-bis(4-carboxyphenyl)phenyl]anthracen-9-yl]-5-(4-carboxyphenyl)phenyl]benzoic acid?
4-[3-[10-[3,5-bis(4-carboxyphenyl)phenyl]anthracen-9-yl]-5-(4-carboxyphenyl)phenyl]benzoic acid has a molecular weight of 810.86 g/mol, XLogP of 12.79, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[10-[3,5-bis(4-carboxyphenyl)phenyl]anthracen-9-yl]-5-(4-carboxyphenyl)phenyl]benzoic acid is sourced from PubChem (CID 102102515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).