tris(ethyl-[6-(ethylamino)-9-(2-methoxycarbonylphenyl)-2,7-dimethylxanthen-3-ylidene]azanium);5-oxo-1-(4-sulfonatophenyl)-4-[(4-sulfonatophenyl)diazenyl]-4H-pyrazole-3-carboxylate

C97H96N10O18S2 — CID 11979404

IUPACtris(ethyl-[6-(ethylamino)-9-(2-methoxycarbonylphenyl)-2,7-dimethylxanthen-3-ylidene]azanium);5-oxo-1-(4-sulfonatophenyl)-4-[(4-sulfonatophenyl)diazenyl]-4H-pyrazole-3-carboxylate
SMILESCCNc1cc2oc3c/c(=[NH+]\CC)c(C)cc-3c(-c3ccccc3C(=O)OC)c2cc1C.CCNc1cc2oc3c/c(=[NH+]\CC)c(C)cc-3c(-c3ccccc3C(=O)OC)c2cc1C.CCNc1cc2oc3c/c(=[NH+]\CC)c(C)cc-3c(-c3ccccc3C(=O)OC)c2cc1C.O=C([O-])C1=NN(c2ccc(S(=O)(=O)[O-])cc2)C(=O)C1/N=N/c1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/3C27H28N2O3.C16H12N4O9S2/c3*1-6-28-22-14-24-20(12-16(22)3)26(18-10-8-9-11-19(18)27(30)31-5)21-13-17(4)23(29-7-2)15-25(21)32-24;21-15-13(18-17-9-1-5-11(6-2-9)30(24,25)26)14(16(22)23)19-20(15)10-3-7-12(8-4-10)31(27,28)29/h3*8-15,28H,6-7H2,1-5H3;1-8,13H,(H,22,23)(H,24,25,26)(H,27,28,29)/b3*29-23+;18-17+
InChIKeyVFASXDBHIQDBDT-OWXGSVKNSA-N
MW1754.02 g/mol
LogP11.22
Rot. Bonds21

About tris(ethyl-[6-(ethylamino)-9-(2-methoxycarbonylphenyl)-2,7-dimethylxanthen-3-ylidene]azanium);5-oxo-1-(4-sulfonatophenyl)-4-[(4-sulfonatophenyl)diazenyl]-4H-pyrazole-3-carboxylate

tris(ethyl-[6-(ethylamino)-9-(2-methoxycarbonylphenyl)-2,7-dimethylxanthen-3-ylidene]azanium);5-oxo-1-(4-sulfonatophenyl)-4-[(4-sulfonatophenyl)diazenyl]-4H-pyrazole-3-carboxylate (PubChem CID 11979404) has the molecular formula C97H96N10O18S2 and a molecular weight of 1754.02 g/mol. Its IUPAC name is tris(ethyl-[6-(ethylamino)-9-(2-methoxycarbonylphenyl)-2,7-dimethylxanthen-3-ylidene]azanium);5-oxo-1-(4-sulfonatophenyl)-4-[(4-sulfonatophenyl)diazenyl]-4H-pyrazole-3-carboxylate.

Molecular Properties

Compound Nametris(ethyl-[6-(ethylamino)-9-(2-methoxycarbonylphenyl)-2,7-dimethylxanthen-3-ylidene]azanium);5-oxo-1-(4-sulfonatophenyl)-4-[(4-sulfonatophenyl)diazenyl]-4H-pyrazole-3-carboxylate
PubChem CID11979404
Molecular FormulaC97H96N10O18S2
Molecular Weight1754.02 g/mol
Exact Mass1752.63
IUPAC Nametris(ethyl-[6-(ethylamino)-9-(2-methoxycarbonylphenyl)-2,7-dimethylxanthen-3-ylidene]azanium);5-oxo-1-(4-sulfonatophenyl)-4-[(4-sulfonatophenyl)diazenyl]-4H-pyrazole-3-carboxylate
SMILESCCNc1cc2oc3c/c(=[NH+]\CC)c(C)cc-3c(-c3ccccc3C(=O)OC)c2cc1C.CCNc1cc2oc3c/c(=[NH+]\CC)c(C)cc-3c(-c3ccccc3C(=O)OC)c2cc1C.CCNc1cc2oc3c/c(=[NH+]\CC)c(C)cc-3c(-c3ccccc3C(=O)OC)c2cc1C.O=C([O-])C1=NN(c2ccc(S(=O)(=O)[O-])cc2)C(=O)C1/N=N/c1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/3C27H28N2O3.C16H12N4O9S2/c3*1-6-28-22-14-24-20(12-16(22)3)26(18-10-8-9-11-19(18)27(30)31-5)21-13-17(4)23(29-7-2)15-25(21)32-24;21-15-13(18-17-9-1-5-11(6-2-9)30(24,25)26)14(16(22)23)19-20(15)10-3-7-12(8-4-10)31(27,28)29/h3*8-15,28H,6-7H2,1-5H3;1-8,13H,(H,22,23)(H,24,25,26)(H,27,28,29)/b3*29-23+;18-17+
InChIKeyVFASXDBHIQDBDT-OWXGSVKNSA-N
XLogP11.22
TPSA408.24 Ų
H-Bond Donors6
H-Bond Acceptors24
Rotatable Bonds21
Heavy Atoms127
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001754.02
LogP ≤ 511.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'het_5_A(7)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze tris(ethyl-[6-(ethylamino)-9-(2-methoxycarbonylphenyl)-2,7-dimethylxanthen-3-ylidene]azanium);5-oxo-1-(4-sulfonatophenyl)-4-[(4-sulfonatophenyl)diazenyl]-4H-pyrazole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tris(ethyl-[6-(ethylamino)-9-(2-methoxycarbonylphenyl)-2,7-dimethylxanthen-3-ylidene]azanium);5-oxo-1-(4-sulfonatophenyl)-4-[(4-sulfonatophenyl)diazenyl]-4H-pyrazole-3-carboxylate?
The IUPAC name of tris(ethyl-[6-(ethylamino)-9-(2-methoxycarbonylphenyl)-2,7-dimethylxanthen-3-ylidene]azanium);5-oxo-1-(4-sulfonatophenyl)-4-[(4-sulfonatophenyl)diazenyl]-4H-pyrazole-3-carboxylate (CID 11979404) is tris(ethyl-[6-(ethylamino)-9-(2-methoxycarbonylphenyl)-2,7-dimethylxanthen-3-ylidene]azanium);5-oxo-1-(4-sulfonatophenyl)-4-[(4-sulfonatophenyl)diazenyl]-4H-pyrazole-3-carboxylate.
What is the SMILES notation for tris(ethyl-[6-(ethylamino)-9-(2-methoxycarbonylphenyl)-2,7-dimethylxanthen-3-ylidene]azanium);5-oxo-1-(4-sulfonatophenyl)-4-[(4-sulfonatophenyl)diazenyl]-4H-pyrazole-3-carboxylate?
The canonical SMILES for tris(ethyl-[6-(ethylamino)-9-(2-methoxycarbonylphenyl)-2,7-dimethylxanthen-3-ylidene]azanium);5-oxo-1-(4-sulfonatophenyl)-4-[(4-sulfonatophenyl)diazenyl]-4H-pyrazole-3-carboxylate is CCNc1cc2oc3c/c(=[NH+]\CC)c(C)cc-3c(-c3ccccc3C(=O)OC)c2cc1C.CCNc1cc2oc3c/c(=[NH+]\CC)c(C)cc-3c(-c3ccccc3C(=O)OC)c2cc1C.CCNc1cc2oc3c/c(=[NH+]\CC)c(C)cc-3c(-c3ccccc3C(=O)OC)c2cc1C.O=C([O-])C1=NN(c2ccc(S(=O)(=O)[O-])cc2)C(=O)C1/N=N/c1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of tris(ethyl-[6-(ethylamino)-9-(2-methoxycarbonylphenyl)-2,7-dimethylxanthen-3-ylidene]azanium);5-oxo-1-(4-sulfonatophenyl)-4-[(4-sulfonatophenyl)diazenyl]-4H-pyrazole-3-carboxylate?
The InChIKey is VFASXDBHIQDBDT-OWXGSVKNSA-N. The full InChI is InChI=1S/3C27H28N2O3.C16H12N4O9S2/c3*1-6-28-22-14-24-20(12-16(22)3)26(18-10-8-9-11-19(18)27(30)31-5)21-13-17(4)23(29-7-2)15-25(21)32-24;21-15-13(18-17-9-1-5-11(6-2-9)30(24,25)26)14(16(22)23)19-20(15)10-3-7-12(8-4-10)31(27,28)29/h3*8-15,28H,6-7H2,1-5H3;1-8,13H,(H,22,23)(H,24,25,26)(H,27,28,29)/b3*29-23+;18-17+.
What are the key properties of tris(ethyl-[6-(ethylamino)-9-(2-methoxycarbonylphenyl)-2,7-dimethylxanthen-3-ylidene]azanium);5-oxo-1-(4-sulfonatophenyl)-4-[(4-sulfonatophenyl)diazenyl]-4H-pyrazole-3-carboxylate?
tris(ethyl-[6-(ethylamino)-9-(2-methoxycarbonylphenyl)-2,7-dimethylxanthen-3-ylidene]azanium);5-oxo-1-(4-sulfonatophenyl)-4-[(4-sulfonatophenyl)diazenyl]-4H-pyrazole-3-carboxylate has a molecular weight of 1754.02 g/mol, XLogP of 11.22, 21 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for tris(ethyl-[6-(ethylamino)-9-(2-methoxycarbonylphenyl)-2,7-dimethylxanthen-3-ylidene]azanium);5-oxo-1-(4-sulfonatophenyl)-4-[(4-sulfonatophenyl)diazenyl]-4H-pyrazole-3-carboxylate is sourced from PubChem (CID 11979404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).