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

C57H37Cl2N3O12 — CID 20716853

IUPAC4-[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
SMILESC=c1ccc2c(c1)Oc1cc(N(C)C)ccc1C=2c1c(Cl)cc(C(=O)Nc2cccc3cc(C(=O)NCc4c5oc6cc(O)ccc6c(-c6ccc(C(=O)O)cc6C(=O)O)c-5ccc4=O)ccc23)c(Cl)c1C(=O)O
InChIInChI=1S/C57H37Cl2N3O12/c1-26-7-12-35-44(19-26)73-45-22-30(62(2)3)10-15-36(45)48(35)49-41(58)24-39(51(59)50(49)57(71)72)54(66)61-42-6-4-5-27-20-28(8-13-32(27)42)53(65)60-25-40-43(64)18-17-37-47(34-16-11-31(63)23-46(34)74-52(37)40)33-14-9-29(55(67)68)21-38(33)56(69)70/h4-24,63H,1,25H2,2-3H3,(H,60,65)(H,61,66)(H,67,68)(H,69,70)(H,71,72)
InChIKeyQXNREBUPNPZXIQ-UHFFFAOYSA-N
MW1026.84 g/mol
LogP9.84
Rot. Bonds11

About 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

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 (PubChem CID 20716853) has the molecular formula C57H37Cl2N3O12 and a molecular weight of 1026.84 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID20716853
Molecular FormulaC57H37Cl2N3O12
Molecular Weight1026.84 g/mol
Exact Mass1025.18
IUPAC Name4-[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
SMILESC=c1ccc2c(c1)Oc1cc(N(C)C)ccc1C=2c1c(Cl)cc(C(=O)Nc2cccc3cc(C(=O)NCc4c5oc6cc(O)ccc6c(-c6ccc(C(=O)O)cc6C(=O)O)c-5ccc4=O)ccc23)c(Cl)c1C(=O)O
InChIInChI=1S/C57H37Cl2N3O12/c1-26-7-12-35-44(19-26)73-45-22-30(62(2)3)10-15-36(45)48(35)49-41(58)24-39(51(59)50(49)57(71)72)54(66)61-42-6-4-5-27-20-28(8-13-32(27)42)53(65)60-25-40-43(64)18-17-37-47(34-16-11-31(63)23-46(34)74-52(37)40)33-14-9-29(55(67)68)21-38(33)56(69)70/h4-24,63H,1,25H2,2-3H3,(H,60,65)(H,61,66)(H,67,68)(H,69,70)(H,71,72)
InChIKeyQXNREBUPNPZXIQ-UHFFFAOYSA-N
XLogP9.84
TPSA233.01 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001026.84
LogP ≤ 59.84
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=c1ccc2c(c1)Oc1cc(N(C)C)ccc1C=2c1c(Cl)cc(C(=O)Nc2cccc3cc(C(=O)NCc4c5oc6cc(O)ccc6c(-c6ccc(C(=O)O)cc6C(=O)O)c-5ccc4=O)ccc23)c(Cl)c1C(=O)O.
What is the InChIKey of 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?
The InChIKey is QXNREBUPNPZXIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H37Cl2N3O12/c1-26-7-12-35-44(19-26)73-45-22-30(62(2)3)10-15-36(45)48(35)49-41(58)24-39(51(59)50(49)57(71)72)54(66)61-42-6-4-5-27-20-28(8-13-32(27)42)53(65)60-25-40-43(64)18-17-37-47(34-16-11-31(63)23-46(34)74-52(37)40)33-14-9-29(55(67)68)21-38(33)56(69)70/h4-24,63H,1,25H2,2-3H3,(H,60,65)(H,61,66)(H,67,68)(H,69,70)(H,71,72).
What are the key properties of 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?
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 has a molecular weight of 1026.84 g/mol, XLogP of 9.84, 11 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 20716853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).