12-(2,6-dimethylphenyl)-10-(C-hydroxycarbonimidoyl)perylene-3,4,9-tricarboxylic acid

C32H21NO7 — CID 159517620

IUPAC12-(2,6-dimethylphenyl)-10-(C-hydroxycarbonimidoyl)perylene-3,4,9-tricarboxylic acid
SMILES[H]/N=C(\O)c1cc(-c2c(C)cccc2C)c2c3ccc(C(=O)O)c4c(C(=O)O)ccc(c5ccc(C(=O)O)c1c52)c43
InChIInChI=1S/C32H21NO7/c1-13-4-3-5-14(2)23(13)21-12-22(29(33)34)27-20(32(39)40)10-7-16-15-6-9-18(30(35)36)26-19(31(37)38)11-8-17(24(15)26)25(21)28(16)27/h3-12H,1-2H3,(H2,33,34)(H,35,36)(H,37,38)(H,39,40)
InChIKeyMBKDIWMILVJCRS-UHFFFAOYSA-N
MW531.52 g/mol
LogP7.00
Rot. Bonds5

About 12-(2,6-dimethylphenyl)-10-(C-hydroxycarbonimidoyl)perylene-3,4,9-tricarboxylic acid

12-(2,6-dimethylphenyl)-10-(C-hydroxycarbonimidoyl)perylene-3,4,9-tricarboxylic acid (PubChem CID 159517620) has the molecular formula C32H21NO7 and a molecular weight of 531.52 g/mol. Its IUPAC name is 12-(2,6-dimethylphenyl)-10-(C-hydroxycarbonimidoyl)perylene-3,4,9-tricarboxylic acid.

Molecular Properties

Compound Name12-(2,6-dimethylphenyl)-10-(C-hydroxycarbonimidoyl)perylene-3,4,9-tricarboxylic acid
PubChem CID159517620
Molecular FormulaC32H21NO7
Molecular Weight531.52 g/mol
Exact Mass531.13
IUPAC Name12-(2,6-dimethylphenyl)-10-(C-hydroxycarbonimidoyl)perylene-3,4,9-tricarboxylic acid
SMILES[H]/N=C(\O)c1cc(-c2c(C)cccc2C)c2c3ccc(C(=O)O)c4c(C(=O)O)ccc(c5ccc(C(=O)O)c1c52)c43
InChIInChI=1S/C32H21NO7/c1-13-4-3-5-14(2)23(13)21-12-22(29(33)34)27-20(32(39)40)10-7-16-15-6-9-18(30(35)36)26-19(31(37)38)11-8-17(24(15)26)25(21)28(16)27/h3-12H,1-2H3,(H2,33,34)(H,35,36)(H,37,38)(H,39,40)
InChIKeyMBKDIWMILVJCRS-UHFFFAOYSA-N
XLogP7.00
TPSA155.98 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.52
LogP ≤ 57.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

9,10-dicarbamoylperylene-3,4-dicarboxylic acid;1,3-xylene
CID 175255963
perylene-1,4,9,10-tetracarboxylic acid
CID 87368294
1-hydroxyperylene-3,4,9,10-tetracarboxylic acid
CID 12714696
10-ethoxycarbonyl-1,7-dihydroxyperylene-3,4,9-tricarboxylic acid
CID 175260534
2-amino-3-(2,6-dimethylphenyl)benzoic acid
CID 70207656
3,4-dicarbamoylperylene-1,10-dicarboxylic acid
CID 175502614
4,8-bis(ethoxycarbonyl)naphthalene-1,5-dicarboxylic acid
CID 54479928
1,7-diethylperylene-3,4,9,10-tetracarboxylic acid
CID 54491259
CID 175992554
CID 175992554
15,17-dioxo-7-propanoyl-16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-5-carboxylic acid
CID 163590088
1,5-bis(ethoxycarbonyl)naphthalene-2-carboxylic acid
CID 20562968
10-tridecoxycarbonylperylene-3,4,9-tricarboxylic acid
CID 174876879

Frequently Asked Questions

What is the IUPAC name of 12-(2,6-dimethylphenyl)-10-(C-hydroxycarbonimidoyl)perylene-3,4,9-tricarboxylic acid?
The IUPAC name of 12-(2,6-dimethylphenyl)-10-(C-hydroxycarbonimidoyl)perylene-3,4,9-tricarboxylic acid (CID 159517620) is 12-(2,6-dimethylphenyl)-10-(C-hydroxycarbonimidoyl)perylene-3,4,9-tricarboxylic acid.
What is the SMILES notation for 12-(2,6-dimethylphenyl)-10-(C-hydroxycarbonimidoyl)perylene-3,4,9-tricarboxylic acid?
The canonical SMILES for 12-(2,6-dimethylphenyl)-10-(C-hydroxycarbonimidoyl)perylene-3,4,9-tricarboxylic acid is [H]/N=C(\O)c1cc(-c2c(C)cccc2C)c2c3ccc(C(=O)O)c4c(C(=O)O)ccc(c5ccc(C(=O)O)c1c52)c43.
What is the InChIKey of 12-(2,6-dimethylphenyl)-10-(C-hydroxycarbonimidoyl)perylene-3,4,9-tricarboxylic acid?
The InChIKey is MBKDIWMILVJCRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H21NO7/c1-13-4-3-5-14(2)23(13)21-12-22(29(33)34)27-20(32(39)40)10-7-16-15-6-9-18(30(35)36)26-19(31(37)38)11-8-17(24(15)26)25(21)28(16)27/h3-12H,1-2H3,(H2,33,34)(H,35,36)(H,37,38)(H,39,40).
What are the key properties of 12-(2,6-dimethylphenyl)-10-(C-hydroxycarbonimidoyl)perylene-3,4,9-tricarboxylic acid?
12-(2,6-dimethylphenyl)-10-(C-hydroxycarbonimidoyl)perylene-3,4,9-tricarboxylic acid has a molecular weight of 531.52 g/mol, XLogP of 7.00, 5 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(2,6-dimethylphenyl)-10-(C-hydroxycarbonimidoyl)perylene-3,4,9-tricarboxylic acid is sourced from PubChem (CID 159517620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).