calcium;3-hydroxy-1,4-bis(4-phenylphenyl)-2H-pyrrolo[3,4-c]pyrrol-6-one;methanesulfonate;1-methylsulfonylaziridine-2-carboxylate

C35H29CaN3O9S2 — CID 159971118

IUPACcalcium;3-hydroxy-1,4-bis(4-phenylphenyl)-2H-pyrrolo[3,4-c]pyrrol-6-one;methanesulfonate;1-methylsulfonylaziridine-2-carboxylate
SMILESCS(=O)(=O)N1CC1C(=O)[O-].CS(=O)(=O)[O-].O=C1N=C(c2ccc(-c3ccccc3)cc2)c2c(O)[nH]c(-c3ccc(-c4ccccc4)cc3)c21.[Ca+2]
InChIInChI=1S/C30H20N2O2.C4H7NO4S.CH4O3S.Ca/c33-29-25-26(28(32-29)24-17-13-22(14-18-24)20-9-5-2-6-10-20)30(34)31-27(25)23-15-11-21(12-16-23)19-7-3-1-4-8-19;1-10(8,9)5-2-3(5)4(6)7;1-5(2,3)4;/h1-18,31,34H;3H,2H2,1H3,(H,6,7);1H3,(H,2,3,4);/q;;;+2/p-2
InChIKeyKVYYENTTWYOLBC-UHFFFAOYSA-L
MW739.84 g/mol
LogP2.87
Rot. Bonds6

About calcium;3-hydroxy-1,4-bis(4-phenylphenyl)-2H-pyrrolo[3,4-c]pyrrol-6-one;methanesulfonate;1-methylsulfonylaziridine-2-carboxylate

calcium;3-hydroxy-1,4-bis(4-phenylphenyl)-2H-pyrrolo[3,4-c]pyrrol-6-one;methanesulfonate;1-methylsulfonylaziridine-2-carboxylate (PubChem CID 159971118) has the molecular formula C35H29CaN3O9S2 and a molecular weight of 739.84 g/mol. Its IUPAC name is calcium;3-hydroxy-1,4-bis(4-phenylphenyl)-2H-pyrrolo[3,4-c]pyrrol-6-one;methanesulfonate;1-methylsulfonylaziridine-2-carboxylate.

Molecular Properties

Compound Namecalcium;3-hydroxy-1,4-bis(4-phenylphenyl)-2H-pyrrolo[3,4-c]pyrrol-6-one;methanesulfonate;1-methylsulfonylaziridine-2-carboxylate
PubChem CID159971118
Molecular FormulaC35H29CaN3O9S2
Molecular Weight739.84 g/mol
Exact Mass739.10
IUPAC Namecalcium;3-hydroxy-1,4-bis(4-phenylphenyl)-2H-pyrrolo[3,4-c]pyrrol-6-one;methanesulfonate;1-methylsulfonylaziridine-2-carboxylate
SMILESCS(=O)(=O)N1CC1C(=O)[O-].CS(=O)(=O)[O-].O=C1N=C(c2ccc(-c3ccccc3)cc2)c2c(O)[nH]c(-c3ccc(-c4ccccc4)cc3)c21.[Ca+2]
InChIInChI=1S/C30H20N2O2.C4H7NO4S.CH4O3S.Ca/c33-29-25-26(28(32-29)24-17-13-22(14-18-24)20-9-5-2-6-10-20)30(34)31-27(25)23-15-11-21(12-16-23)19-7-3-1-4-8-19;1-10(8,9)5-2-3(5)4(6)7;1-5(2,3)4;/h1-18,31,34H;3H,2H2,1H3,(H,6,7);1H3,(H,2,3,4);/q;;;+2/p-2
InChIKeyKVYYENTTWYOLBC-UHFFFAOYSA-L
XLogP2.87
TPSA199.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500739.84
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of calcium;3-hydroxy-1,4-bis(4-phenylphenyl)-2H-pyrrolo[3,4-c]pyrrol-6-one;methanesulfonate;1-methylsulfonylaziridine-2-carboxylate?
The IUPAC name of calcium;3-hydroxy-1,4-bis(4-phenylphenyl)-2H-pyrrolo[3,4-c]pyrrol-6-one;methanesulfonate;1-methylsulfonylaziridine-2-carboxylate (CID 159971118) is calcium;3-hydroxy-1,4-bis(4-phenylphenyl)-2H-pyrrolo[3,4-c]pyrrol-6-one;methanesulfonate;1-methylsulfonylaziridine-2-carboxylate.
What is the SMILES notation for calcium;3-hydroxy-1,4-bis(4-phenylphenyl)-2H-pyrrolo[3,4-c]pyrrol-6-one;methanesulfonate;1-methylsulfonylaziridine-2-carboxylate?
The canonical SMILES for calcium;3-hydroxy-1,4-bis(4-phenylphenyl)-2H-pyrrolo[3,4-c]pyrrol-6-one;methanesulfonate;1-methylsulfonylaziridine-2-carboxylate is CS(=O)(=O)N1CC1C(=O)[O-].CS(=O)(=O)[O-].O=C1N=C(c2ccc(-c3ccccc3)cc2)c2c(O)[nH]c(-c3ccc(-c4ccccc4)cc3)c21.[Ca+2].
What is the InChIKey of calcium;3-hydroxy-1,4-bis(4-phenylphenyl)-2H-pyrrolo[3,4-c]pyrrol-6-one;methanesulfonate;1-methylsulfonylaziridine-2-carboxylate?
The InChIKey is KVYYENTTWYOLBC-UHFFFAOYSA-L. The full InChI is InChI=1S/C30H20N2O2.C4H7NO4S.CH4O3S.Ca/c33-29-25-26(28(32-29)24-17-13-22(14-18-24)20-9-5-2-6-10-20)30(34)31-27(25)23-15-11-21(12-16-23)19-7-3-1-4-8-19;1-10(8,9)5-2-3(5)4(6)7;1-5(2,3)4;/h1-18,31,34H;3H,2H2,1H3,(H,6,7);1H3,(H,2,3,4);/q;;;+2/p-2.
What are the key properties of calcium;3-hydroxy-1,4-bis(4-phenylphenyl)-2H-pyrrolo[3,4-c]pyrrol-6-one;methanesulfonate;1-methylsulfonylaziridine-2-carboxylate?
calcium;3-hydroxy-1,4-bis(4-phenylphenyl)-2H-pyrrolo[3,4-c]pyrrol-6-one;methanesulfonate;1-methylsulfonylaziridine-2-carboxylate has a molecular weight of 739.84 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;3-hydroxy-1,4-bis(4-phenylphenyl)-2H-pyrrolo[3,4-c]pyrrol-6-one;methanesulfonate;1-methylsulfonylaziridine-2-carboxylate is sourced from PubChem (CID 159971118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).