4-[(2E)-2-[[4-(5,7,12,14-tetraoxo-13-phenyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)phenyl]methylidene]hydrazinyl]benzenesulfonic acid

C33H20N4O7S — CID 45253904

IUPAC4-[(2E)-2-[[4-(5,7,12,14-tetraoxo-13-phenyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)phenyl]methylidene]hydrazinyl]benzenesulfonic acid
SMILESO=C1c2ccc3c4c(ccc(c24)C(=O)N1c1ccccc1)C(=O)N(c1ccc(/C=N/Nc2ccc(S(=O)(=O)O)cc2)cc1)C3=O
InChIInChI=1S/C33H20N4O7S/c38-30-24-14-16-26-29-27(17-15-25(28(24)29)31(39)36(30)21-4-2-1-3-5-21)33(41)37(32(26)40)22-10-6-19(7-11-22)18-34-35-20-8-12-23(13-9-20)45(42,43)44/h1-18,35H,(H,42,43,44)/b34-18+
InChIKeyLGNHILWDBXNIGW-FABQOPTDSA-N
MW616.61 g/mol
LogP5.13
Rot. Bonds6

About 4-[(2E)-2-[[4-(5,7,12,14-tetraoxo-13-phenyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)phenyl]methylidene]hydrazinyl]benzenesulfonic acid

4-[(2E)-2-[[4-(5,7,12,14-tetraoxo-13-phenyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)phenyl]methylidene]hydrazinyl]benzenesulfonic acid (PubChem CID 45253904) has the molecular formula C33H20N4O7S and a molecular weight of 616.61 g/mol. Its IUPAC name is 4-[(2E)-2-[[4-(5,7,12,14-tetraoxo-13-phenyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)phenyl]methylidene]hydrazinyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[(2E)-2-[[4-(5,7,12,14-tetraoxo-13-phenyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)phenyl]methylidene]hydrazinyl]benzenesulfonic acid
PubChem CID45253904
Molecular FormulaC33H20N4O7S
Molecular Weight616.61 g/mol
Exact Mass616.11
IUPAC Name4-[(2E)-2-[[4-(5,7,12,14-tetraoxo-13-phenyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)phenyl]methylidene]hydrazinyl]benzenesulfonic acid
SMILESO=C1c2ccc3c4c(ccc(c24)C(=O)N1c1ccccc1)C(=O)N(c1ccc(/C=N/Nc2ccc(S(=O)(=O)O)cc2)cc1)C3=O
InChIInChI=1S/C33H20N4O7S/c38-30-24-14-16-26-29-27(17-15-25(28(24)29)31(39)36(30)21-4-2-1-3-5-21)33(41)37(32(26)40)22-10-6-19(7-11-22)18-34-35-20-8-12-23(13-9-20)45(42,43)44/h1-18,35H,(H,42,43,44)/b34-18+
InChIKeyLGNHILWDBXNIGW-FABQOPTDSA-N
XLogP5.13
TPSA153.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.61
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-[(2E)-2-[[4-(5,7,12,14-tetraoxo-13-phenyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)phenyl]methylidene]hydrazinyl]benzenesulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(2E)-2-[[4-(5,7,12,14-tetraoxo-13-phenyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)phenyl]methylidene]hydrazinyl]benzenesulfonic acid?
The IUPAC name of 4-[(2E)-2-[[4-(5,7,12,14-tetraoxo-13-phenyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)phenyl]methylidene]hydrazinyl]benzenesulfonic acid (CID 45253904) is 4-[(2E)-2-[[4-(5,7,12,14-tetraoxo-13-phenyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)phenyl]methylidene]hydrazinyl]benzenesulfonic acid.
What is the SMILES notation for 4-[(2E)-2-[[4-(5,7,12,14-tetraoxo-13-phenyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)phenyl]methylidene]hydrazinyl]benzenesulfonic acid?
The canonical SMILES for 4-[(2E)-2-[[4-(5,7,12,14-tetraoxo-13-phenyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)phenyl]methylidene]hydrazinyl]benzenesulfonic acid is O=C1c2ccc3c4c(ccc(c24)C(=O)N1c1ccccc1)C(=O)N(c1ccc(/C=N/Nc2ccc(S(=O)(=O)O)cc2)cc1)C3=O.
What is the InChIKey of 4-[(2E)-2-[[4-(5,7,12,14-tetraoxo-13-phenyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)phenyl]methylidene]hydrazinyl]benzenesulfonic acid?
The InChIKey is LGNHILWDBXNIGW-FABQOPTDSA-N. The full InChI is InChI=1S/C33H20N4O7S/c38-30-24-14-16-26-29-27(17-15-25(28(24)29)31(39)36(30)21-4-2-1-3-5-21)33(41)37(32(26)40)22-10-6-19(7-11-22)18-34-35-20-8-12-23(13-9-20)45(42,43)44/h1-18,35H,(H,42,43,44)/b34-18+.
What are the key properties of 4-[(2E)-2-[[4-(5,7,12,14-tetraoxo-13-phenyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)phenyl]methylidene]hydrazinyl]benzenesulfonic acid?
4-[(2E)-2-[[4-(5,7,12,14-tetraoxo-13-phenyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)phenyl]methylidene]hydrazinyl]benzenesulfonic acid has a molecular weight of 616.61 g/mol, XLogP of 5.13, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E)-2-[[4-(5,7,12,14-tetraoxo-13-phenyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl)phenyl]methylidene]hydrazinyl]benzenesulfonic acid is sourced from PubChem (CID 45253904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).