5-[(5-carboxyanthracen-1-yl)methyl]anthracene-1-carboxylic acid

C31H20O4 — CID 88959445

IUPAC5-[(5-carboxyanthracen-1-yl)methyl]anthracene-1-carboxylic acid
SMILESO=C(O)c1cccc2cc3c(Cc4cccc5cc6c(C(=O)O)cccc6cc45)cccc3cc12
InChIInChI=1S/C31H20O4/c32-30(33)24-11-3-9-22-14-26-18(5-1-7-20(26)16-28(22)24)13-19-6-2-8-21-17-29-23(15-27(19)21)10-4-12-25(29)31(34)35/h1-12,14-17H,13H2,(H,32,33)(H,34,35)
InChIKeyGMUXYVYPHQPADQ-UHFFFAOYSA-N
MW456.50 g/mol
LogP7.29
Rot. Bonds4

About 5-[(5-carboxyanthracen-1-yl)methyl]anthracene-1-carboxylic acid

5-[(5-carboxyanthracen-1-yl)methyl]anthracene-1-carboxylic acid (PubChem CID 88959445) has the molecular formula C31H20O4 and a molecular weight of 456.50 g/mol. Its IUPAC name is 5-[(5-carboxyanthracen-1-yl)methyl]anthracene-1-carboxylic acid.

Molecular Properties

Compound Name5-[(5-carboxyanthracen-1-yl)methyl]anthracene-1-carboxylic acid
PubChem CID88959445
Molecular FormulaC31H20O4
Molecular Weight456.50 g/mol
Exact Mass456.14
IUPAC Name5-[(5-carboxyanthracen-1-yl)methyl]anthracene-1-carboxylic acid
SMILESO=C(O)c1cccc2cc3c(Cc4cccc5cc6c(C(=O)O)cccc6cc45)cccc3cc12
InChIInChI=1S/C31H20O4/c32-30(33)24-11-3-9-22-14-26-18(5-1-7-20(26)16-28(22)24)13-19-6-2-8-21-17-29-23(15-27(19)21)10-4-12-25(29)31(34)35/h1-12,14-17H,13H2,(H,32,33)(H,34,35)
InChIKeyGMUXYVYPHQPADQ-UHFFFAOYSA-N
XLogP7.29
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.50
LogP ≤ 57.29
H-Bond Donors ≤ 52
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-iodoanthracene-1-carboxylic acid
CID 139609518
10-bromoanthracene-1-carboxylic acid;(10-bromoanthracen-1-yl)methanol
CID 158614855
6,7-difluoronaphthalene-1-carboxylic acid
CID 10856682
tris(naphthalene-1-carboxylic acid);phosphane
CID 172834804
benzene-1,3,5-tricarboxylic acid;naphthalene-1-carboxylic acid
CID 70544806
7-tert-butylnaphthalene-1-carboxylic acid
CID 130352675
7-borononaphthalene-1-carboxylic acid
CID 71291408
6-chloronaphthalene-1-carboxylic acid
CID 13288328
3,5-bis(prop-2-enyl)naphthalene-2-carboxylic acid
CID 139984848
6-ethynylnaphthalene-1-carboxylic acid
CID 22338976
6-cyanonaphthalene-1-carboxylic acid
CID 22622245
7-ethynylnaphthalene-1,6-dicarboxylic acid
CID 22140191

Frequently Asked Questions

What is the IUPAC name of 5-[(5-carboxyanthracen-1-yl)methyl]anthracene-1-carboxylic acid?
The IUPAC name of 5-[(5-carboxyanthracen-1-yl)methyl]anthracene-1-carboxylic acid (CID 88959445) is 5-[(5-carboxyanthracen-1-yl)methyl]anthracene-1-carboxylic acid.
What is the SMILES notation for 5-[(5-carboxyanthracen-1-yl)methyl]anthracene-1-carboxylic acid?
The canonical SMILES for 5-[(5-carboxyanthracen-1-yl)methyl]anthracene-1-carboxylic acid is O=C(O)c1cccc2cc3c(Cc4cccc5cc6c(C(=O)O)cccc6cc45)cccc3cc12.
What is the InChIKey of 5-[(5-carboxyanthracen-1-yl)methyl]anthracene-1-carboxylic acid?
The InChIKey is GMUXYVYPHQPADQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20O4/c32-30(33)24-11-3-9-22-14-26-18(5-1-7-20(26)16-28(22)24)13-19-6-2-8-21-17-29-23(15-27(19)21)10-4-12-25(29)31(34)35/h1-12,14-17H,13H2,(H,32,33)(H,34,35).
What are the key properties of 5-[(5-carboxyanthracen-1-yl)methyl]anthracene-1-carboxylic acid?
5-[(5-carboxyanthracen-1-yl)methyl]anthracene-1-carboxylic acid has a molecular weight of 456.50 g/mol, XLogP of 7.29, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-carboxyanthracen-1-yl)methyl]anthracene-1-carboxylic acid is sourced from PubChem (CID 88959445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).