4-[4-[[[4-[[[4-(3-amino-6-iminoxanthen-9-yl)-3-carboxy-2,5-dichlorobenzoyl]amino]methyl]benzoyl]amino]methyl]-6-hydroxy-3-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid

C51H32Cl2N4O12 — CID 20755947

IUPAC4-[4-[[[4-[[[4-(3-amino-6-iminoxanthen-9-yl)-3-carboxy-2,5-dichlorobenzoyl]amino]methyl]benzoyl]amino]methyl]-6-hydroxy-3-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid
SMILES[H]/N=c1/ccc2c(-c3c(Cl)cc(C(=O)NCc4ccc(C(=O)NCc5c6oc7cc(O)ccc7c(-c7ccc(C(=O)O)cc7C(=O)O)c-6ccc5=O)cc4)c(Cl)c3C(=O)O)c3ccc(N)cc3oc-2c1
InChIInChI=1S/C51H32Cl2N4O12/c52-36-19-34(45(53)44(51(66)67)43(36)42-30-10-6-25(54)16-38(30)68-39-17-26(55)7-11-31(39)42)48(61)56-20-22-1-3-23(4-2-22)47(60)57-21-35-37(59)14-13-32-41(29-12-8-27(58)18-40(29)69-46(32)35)28-9-5-24(49(62)63)15-33(28)50(64)65/h1-19,54,58H,20-21,55H2,(H,56,61)(H,57,60)(H,62,63)(H,64,65)(H,66,67)/b54-25-
InChIKeyCQMFEWXHEAPBIT-VWOXTACBSA-N
MW963.74 g/mol
LogP9.11
Rot. Bonds11

About 4-[4-[[[4-[[[4-(3-amino-6-iminoxanthen-9-yl)-3-carboxy-2,5-dichlorobenzoyl]amino]methyl]benzoyl]amino]methyl]-6-hydroxy-3-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid

4-[4-[[[4-[[[4-(3-amino-6-iminoxanthen-9-yl)-3-carboxy-2,5-dichlorobenzoyl]amino]methyl]benzoyl]amino]methyl]-6-hydroxy-3-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid (PubChem CID 20755947) has the molecular formula C51H32Cl2N4O12 and a molecular weight of 963.74 g/mol. Its IUPAC name is 4-[4-[[[4-[[[4-(3-amino-6-iminoxanthen-9-yl)-3-carboxy-2,5-dichlorobenzoyl]amino]methyl]benzoyl]amino]methyl]-6-hydroxy-3-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-[4-[[[4-[[[4-(3-amino-6-iminoxanthen-9-yl)-3-carboxy-2,5-dichlorobenzoyl]amino]methyl]benzoyl]amino]methyl]-6-hydroxy-3-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid
PubChem CID20755947
Molecular FormulaC51H32Cl2N4O12
Molecular Weight963.74 g/mol
Exact Mass962.14
IUPAC Name4-[4-[[[4-[[[4-(3-amino-6-iminoxanthen-9-yl)-3-carboxy-2,5-dichlorobenzoyl]amino]methyl]benzoyl]amino]methyl]-6-hydroxy-3-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid
SMILES[H]/N=c1/ccc2c(-c3c(Cl)cc(C(=O)NCc4ccc(C(=O)NCc5c6oc7cc(O)ccc7c(-c7ccc(C(=O)O)cc7C(=O)O)c-6ccc5=O)cc4)c(Cl)c3C(=O)O)c3ccc(N)cc3oc-2c1
InChIInChI=1S/C51H32Cl2N4O12/c52-36-19-34(45(53)44(51(66)67)43(36)42-30-10-6-25(54)16-38(30)68-39-17-26(55)7-11-31(39)42)48(61)56-20-22-1-3-23(4-2-22)47(60)57-21-35-37(59)14-13-32-41(29-12-8-27(58)18-40(29)69-46(32)35)28-9-5-24(49(62)63)15-33(28)50(64)65/h1-19,54,58H,20-21,55H2,(H,56,61)(H,57,60)(H,62,63)(H,64,65)(H,66,67)/b54-25-
InChIKeyCQMFEWXHEAPBIT-VWOXTACBSA-N
XLogP9.11
TPSA283.55 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms69
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500963.74
LogP ≤ 59.11
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 4-[4-[[[4-[[[4-(3-amino-6-iminoxanthen-9-yl)-3-carboxy-2,5-dichlorobenzoyl]amino]methyl]benzoyl]amino]methyl]-6-hydroxy-3-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid with MolForge

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Related Compounds

2-[5-[[[4-[[[4-(3-amino-6-iminoxanthen-9-yl)-3-carboxy-2,5-dichlorobenzoyl]amino]methyl]benzoyl]amino]methyl]-3,6-dioxo-4H-xanthen-9-yl]-5-(2-but-2-ynoxyethylcarbamoyl)benzoate
CID 90770527
2-(3-amino-6-methyliminoxanthen-9-yl)-5-[2-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]ethylcarbamoyl]-3,6-dichlorobenzoic acid
CID 89386259
[6-amino-9-[2-carboxy-3,6-dichloro-5-[[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]methylcarbamoyl]phenyl]xanthen-3-ylidene]azanium
CID 59180824
5-[[5-[[4-(3-amino-6-iminoxanthen-9-yl)-3-carboxybenzoyl]amino]-5-carboxypentyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 89333832
4-[4-[[[5-[[3-carboxy-2,5-dichloro-4-[3-(dimethylamino)-6-methylidenexanthen-9-yl]benzoyl]amino]naphthalene-2-carbonyl]amino]methyl]-6-hydroxy-3-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid
CID 20716853
2-(3-amino-6-iminoxanthen-9-yl)-N-[2-oxo-2-[[4-(propylaminocarbamoyl)phenyl]methylamino]ethyl]benzamide
CID 139488824
2-(3-amino-6-iminoxanthen-9-yl)-5-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyacetyl]benzoic acid
CID 160884186
2-(3-amino-6-iminoxanthen-9-yl)-5-propan-2-ylbenzoic acid
CID 130353463
3-[[4-[[9-[5-(2-but-2-ynoxyethylcarbamoyl)-2-carboxyphenyl]-3-hydroxy-6-oxoxanthen-4-yl]methylcarbamoyl]phenyl]methylcarbamoyl]-2,5-dichloro-6-[3-(dimethylamino)-6-methyliminoxanthen-9-yl]benzoic acid
CID 158871058
[9-[2-carboxy-3,6-dichloro-4-[[(2E,4E)-6-[[9-(2,4-dicarboxyphenyl)-3-hydroxy-6-oxoxanthen-4-yl]methylamino]-6-oxohexa-2,4-dienyl]carbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 25083972
hydrazine;5-(hydrazinecarbonyl)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;4-(3-hydroxy-6-oxoxanthen-9-yl)benzene-1,3-dicarboxylic acid;hydrate
CID 158107197
4-(6-amino-2-chloro-3-hydroxyiminoxanthen-9-yl)benzene-1,3-dicarboxylic acid
CID 163824457

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[[4-[[[4-(3-amino-6-iminoxanthen-9-yl)-3-carboxy-2,5-dichlorobenzoyl]amino]methyl]benzoyl]amino]methyl]-6-hydroxy-3-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 4-[4-[[[4-[[[4-(3-amino-6-iminoxanthen-9-yl)-3-carboxy-2,5-dichlorobenzoyl]amino]methyl]benzoyl]amino]methyl]-6-hydroxy-3-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid (CID 20755947) is 4-[4-[[[4-[[[4-(3-amino-6-iminoxanthen-9-yl)-3-carboxy-2,5-dichlorobenzoyl]amino]methyl]benzoyl]amino]methyl]-6-hydroxy-3-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4-[4-[[[4-[[[4-(3-amino-6-iminoxanthen-9-yl)-3-carboxy-2,5-dichlorobenzoyl]amino]methyl]benzoyl]amino]methyl]-6-hydroxy-3-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 4-[4-[[[4-[[[4-(3-amino-6-iminoxanthen-9-yl)-3-carboxy-2,5-dichlorobenzoyl]amino]methyl]benzoyl]amino]methyl]-6-hydroxy-3-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid is [H]/N=c1/ccc2c(-c3c(Cl)cc(C(=O)NCc4ccc(C(=O)NCc5c6oc7cc(O)ccc7c(-c7ccc(C(=O)O)cc7C(=O)O)c-6ccc5=O)cc4)c(Cl)c3C(=O)O)c3ccc(N)cc3oc-2c1.
What is the InChIKey of 4-[4-[[[4-[[[4-(3-amino-6-iminoxanthen-9-yl)-3-carboxy-2,5-dichlorobenzoyl]amino]methyl]benzoyl]amino]methyl]-6-hydroxy-3-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid?
The InChIKey is CQMFEWXHEAPBIT-VWOXTACBSA-N. The full InChI is InChI=1S/C51H32Cl2N4O12/c52-36-19-34(45(53)44(51(66)67)43(36)42-30-10-6-25(54)16-38(30)68-39-17-26(55)7-11-31(39)42)48(61)56-20-22-1-3-23(4-2-22)47(60)57-21-35-37(59)14-13-32-41(29-12-8-27(58)18-40(29)69-46(32)35)28-9-5-24(49(62)63)15-33(28)50(64)65/h1-19,54,58H,20-21,55H2,(H,56,61)(H,57,60)(H,62,63)(H,64,65)(H,66,67)/b54-25-.
What are the key properties of 4-[4-[[[4-[[[4-(3-amino-6-iminoxanthen-9-yl)-3-carboxy-2,5-dichlorobenzoyl]amino]methyl]benzoyl]amino]methyl]-6-hydroxy-3-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid?
4-[4-[[[4-[[[4-(3-amino-6-iminoxanthen-9-yl)-3-carboxy-2,5-dichlorobenzoyl]amino]methyl]benzoyl]amino]methyl]-6-hydroxy-3-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid has a molecular weight of 963.74 g/mol, XLogP of 9.11, 11 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[[4-[[[4-(3-amino-6-iminoxanthen-9-yl)-3-carboxy-2,5-dichlorobenzoyl]amino]methyl]benzoyl]amino]methyl]-6-hydroxy-3-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 20755947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).