4-[10-(dimethylamino)-3-oxobenzo[c]xanthen-7-yl]benzene-1,3-dicarboxylic acid;2-[10-(dimethylamino)-3-oxobenzo[c]xanthen-7-yl]terephthalic acid

C54H38N2O12 — CID 163322598

IUPAC4-[10-(dimethylamino)-3-oxobenzo[c]xanthen-7-yl]benzene-1,3-dicarboxylic acid;2-[10-(dimethylamino)-3-oxobenzo[c]xanthen-7-yl]terephthalic acid
SMILESCN(C)c1ccc2c(-c3cc(C(=O)O)ccc3C(=O)O)c3ccc4cc(=O)ccc4c3oc2c1.CN(C)c1ccc2c(-c3ccc(C(=O)O)cc3C(=O)O)c3ccc4cc(=O)ccc4c3oc2c1
InChIInChI=1S/2C27H19NO6/c1-28(2)16-5-9-20-23(13-16)34-25-18-10-6-17(29)11-14(18)3-8-21(25)24(20)22-12-15(26(30)31)4-7-19(22)27(32)33;1-28(2)16-5-9-20-23(13-16)34-25-18-10-6-17(29)11-14(18)3-8-21(25)24(20)19-7-4-15(26(30)31)12-22(19)27(32)33/h2*3-13H,1-2H3,(H,30,31)(H,32,33)
InChIKeyFRHQULGQLLNPAC-UHFFFAOYSA-N
MW906.90 g/mol
LogP10.46
Rot. Bonds8

About 4-[10-(dimethylamino)-3-oxobenzo[c]xanthen-7-yl]benzene-1,3-dicarboxylic acid;2-[10-(dimethylamino)-3-oxobenzo[c]xanthen-7-yl]terephthalic acid

4-[10-(dimethylamino)-3-oxobenzo[c]xanthen-7-yl]benzene-1,3-dicarboxylic acid;2-[10-(dimethylamino)-3-oxobenzo[c]xanthen-7-yl]terephthalic acid (PubChem CID 163322598) has the molecular formula C54H38N2O12 and a molecular weight of 906.90 g/mol. Its IUPAC name is 4-[10-(dimethylamino)-3-oxobenzo[c]xanthen-7-yl]benzene-1,3-dicarboxylic acid;2-[10-(dimethylamino)-3-oxobenzo[c]xanthen-7-yl]terephthalic acid.

Molecular Properties

Compound Name4-[10-(dimethylamino)-3-oxobenzo[c]xanthen-7-yl]benzene-1,3-dicarboxylic acid;2-[10-(dimethylamino)-3-oxobenzo[c]xanthen-7-yl]terephthalic acid
PubChem CID163322598
Molecular FormulaC54H38N2O12
Molecular Weight906.90 g/mol
Exact Mass906.24
IUPAC Name4-[10-(dimethylamino)-3-oxobenzo[c]xanthen-7-yl]benzene-1,3-dicarboxylic acid;2-[10-(dimethylamino)-3-oxobenzo[c]xanthen-7-yl]terephthalic acid
SMILESCN(C)c1ccc2c(-c3cc(C(=O)O)ccc3C(=O)O)c3ccc4cc(=O)ccc4c3oc2c1.CN(C)c1ccc2c(-c3ccc(C(=O)O)cc3C(=O)O)c3ccc4cc(=O)ccc4c3oc2c1
InChIInChI=1S/2C27H19NO6/c1-28(2)16-5-9-20-23(13-16)34-25-18-10-6-17(29)11-14(18)3-8-21(25)24(20)22-12-15(26(30)31)4-7-19(22)27(32)33;1-28(2)16-5-9-20-23(13-16)34-25-18-10-6-17(29)11-14(18)3-8-21(25)24(20)19-7-4-15(26(30)31)12-22(19)27(32)33/h2*3-13H,1-2H3,(H,30,31)(H,32,33)
InChIKeyFRHQULGQLLNPAC-UHFFFAOYSA-N
XLogP10.46
TPSA216.10 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500906.90
LogP ≤ 510.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

3-[10-(dimethylamino)-3-oxobenzo[c]xanthen-7-yl]phthalic acid
CID 14944479
[9-(5-carbamoyl-2-carboxyphenyl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 100948894
7-(dimethylamino)-2-oxochromene-4-carboxylic acid
CID 46190449
[9-(2,5-dicarboxyphenyl)-6-oxoxanthen-3-yl]azanium chloride
CID 135955112
(2E,3Z)-3-[10-(dimethylamino)-3-oxobenzo[c]xanthen-7-yl]-2-ethylidenehexa-3,5-dienoic acid
CID 130178917
[9-[2-carboxy-4-[[6-[[9-(2,4-dicarboxyphenyl)-3-hydroxy-6-oxoxanthen-4-yl]methylcarbamoyl]-3-pyridinyl]methylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 25078204
3-acetyl-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 58071236
[9-[2-carboxy-4-[5-[[4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]pentylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 89003496
4-[4-[[[5-[[[3-carboxy-4-[3-(dimethylamino)-6-iminoxanthen-9-yl]benzoyl]amino]methyl]-2,3-dihydrofuran-2-carbonyl]amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid
CID 89232365
[9-[4-carboxy-2-(2-methylpropylcarbamoyl)phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 163933384
[9-(3-carboxybenzene-6-id-1-yl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;cobalt
CID 145288134
[9-[2-carboxy-5-[2-(2-hexoxyethoxy)ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 154700563

Frequently Asked Questions

What is the IUPAC name of 4-[10-(dimethylamino)-3-oxobenzo[c]xanthen-7-yl]benzene-1,3-dicarboxylic acid;2-[10-(dimethylamino)-3-oxobenzo[c]xanthen-7-yl]terephthalic acid?
The IUPAC name of 4-[10-(dimethylamino)-3-oxobenzo[c]xanthen-7-yl]benzene-1,3-dicarboxylic acid;2-[10-(dimethylamino)-3-oxobenzo[c]xanthen-7-yl]terephthalic acid (CID 163322598) is 4-[10-(dimethylamino)-3-oxobenzo[c]xanthen-7-yl]benzene-1,3-dicarboxylic acid;2-[10-(dimethylamino)-3-oxobenzo[c]xanthen-7-yl]terephthalic acid.
What is the SMILES notation for 4-[10-(dimethylamino)-3-oxobenzo[c]xanthen-7-yl]benzene-1,3-dicarboxylic acid;2-[10-(dimethylamino)-3-oxobenzo[c]xanthen-7-yl]terephthalic acid?
The canonical SMILES for 4-[10-(dimethylamino)-3-oxobenzo[c]xanthen-7-yl]benzene-1,3-dicarboxylic acid;2-[10-(dimethylamino)-3-oxobenzo[c]xanthen-7-yl]terephthalic acid is CN(C)c1ccc2c(-c3cc(C(=O)O)ccc3C(=O)O)c3ccc4cc(=O)ccc4c3oc2c1.CN(C)c1ccc2c(-c3ccc(C(=O)O)cc3C(=O)O)c3ccc4cc(=O)ccc4c3oc2c1.
What is the InChIKey of 4-[10-(dimethylamino)-3-oxobenzo[c]xanthen-7-yl]benzene-1,3-dicarboxylic acid;2-[10-(dimethylamino)-3-oxobenzo[c]xanthen-7-yl]terephthalic acid?
The InChIKey is FRHQULGQLLNPAC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H19NO6/c1-28(2)16-5-9-20-23(13-16)34-25-18-10-6-17(29)11-14(18)3-8-21(25)24(20)22-12-15(26(30)31)4-7-19(22)27(32)33;1-28(2)16-5-9-20-23(13-16)34-25-18-10-6-17(29)11-14(18)3-8-21(25)24(20)19-7-4-15(26(30)31)12-22(19)27(32)33/h2*3-13H,1-2H3,(H,30,31)(H,32,33).
What are the key properties of 4-[10-(dimethylamino)-3-oxobenzo[c]xanthen-7-yl]benzene-1,3-dicarboxylic acid;2-[10-(dimethylamino)-3-oxobenzo[c]xanthen-7-yl]terephthalic acid?
4-[10-(dimethylamino)-3-oxobenzo[c]xanthen-7-yl]benzene-1,3-dicarboxylic acid;2-[10-(dimethylamino)-3-oxobenzo[c]xanthen-7-yl]terephthalic acid has a molecular weight of 906.90 g/mol, XLogP of 10.46, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[10-(dimethylamino)-3-oxobenzo[c]xanthen-7-yl]benzene-1,3-dicarboxylic acid;2-[10-(dimethylamino)-3-oxobenzo[c]xanthen-7-yl]terephthalic acid is sourced from PubChem (CID 163322598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).