[5-benzo[g][1,3]benzoxazol-2-yl-4-(4-methylphenyl)sulfonyloxy-2-(1H-phenanthro[9,10-d]imidazol-2-yl)phenyl] 4-methylbenzenesulfonate

C46H31N3O7S2 — CID 59449340

IUPAC[5-benzo[g][1,3]benzoxazol-2-yl-4-(4-methylphenyl)sulfonyloxy-2-(1H-phenanthro[9,10-d]imidazol-2-yl)phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2cc(-c3nc4ccc5ccccc5c4o3)c(OS(=O)(=O)c3ccc(C)cc3)cc2-c2nc3c4ccccc4c4ccccc4c3[nH]2)cc1
InChIInChI=1S/C46H31N3O7S2/c1-27-15-20-30(21-16-27)57(50,51)55-40-26-38(46-47-39-24-19-29-9-3-4-10-32(29)44(39)54-46)41(56-58(52,53)31-22-17-28(2)18-23-31)25-37(40)45-48-42-35-13-7-5-11-33(35)34-12-6-8-14-36(34)43(42)49-45/h3-26H,1-2H3,(H,48,49)
InChIKeyGTQNGCZSEWSZDM-UHFFFAOYSA-N
MW801.90 g/mol
LogP10.65
Rot. Bonds8

About [5-benzo[g][1,3]benzoxazol-2-yl-4-(4-methylphenyl)sulfonyloxy-2-(1H-phenanthro[9,10-d]imidazol-2-yl)phenyl] 4-methylbenzenesulfonate

[5-benzo[g][1,3]benzoxazol-2-yl-4-(4-methylphenyl)sulfonyloxy-2-(1H-phenanthro[9,10-d]imidazol-2-yl)phenyl] 4-methylbenzenesulfonate (PubChem CID 59449340) has the molecular formula C46H31N3O7S2 and a molecular weight of 801.90 g/mol. Its IUPAC name is [5-benzo[g][1,3]benzoxazol-2-yl-4-(4-methylphenyl)sulfonyloxy-2-(1H-phenanthro[9,10-d]imidazol-2-yl)phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[5-benzo[g][1,3]benzoxazol-2-yl-4-(4-methylphenyl)sulfonyloxy-2-(1H-phenanthro[9,10-d]imidazol-2-yl)phenyl] 4-methylbenzenesulfonate
PubChem CID59449340
Molecular FormulaC46H31N3O7S2
Molecular Weight801.90 g/mol
Exact Mass801.16
IUPAC Name[5-benzo[g][1,3]benzoxazol-2-yl-4-(4-methylphenyl)sulfonyloxy-2-(1H-phenanthro[9,10-d]imidazol-2-yl)phenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2cc(-c3nc4ccc5ccccc5c4o3)c(OS(=O)(=O)c3ccc(C)cc3)cc2-c2nc3c4ccccc4c4ccccc4c3[nH]2)cc1
InChIInChI=1S/C46H31N3O7S2/c1-27-15-20-30(21-16-27)57(50,51)55-40-26-38(46-47-39-24-19-29-9-3-4-10-32(29)44(39)54-46)41(56-58(52,53)31-22-17-28(2)18-23-31)25-37(40)45-48-42-35-13-7-5-11-33(35)34-12-6-8-14-36(34)43(42)49-45/h3-26H,1-2H3,(H,48,49)
InChIKeyGTQNGCZSEWSZDM-UHFFFAOYSA-N
XLogP10.65
TPSA141.45 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.90
LogP ≤ 510.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[1-(1H-phenanthro[9,10-d]imidazol-2-yl)naphthalen-2-yl] 4-methylbenzenesulfonate
CID 59449287
[2-(4-oxo-3H-quinazolin-2-yl)phenyl] 4-methylbenzenesulfonate
CID 168552318
CID 89277493
CID 89277493
[2-(1-hydroxypropyl)quinolin-3-yl] 4-methylbenzenesulfonate
CID 87729422
[4-fluoro-2-(2-methylnaphthalen-1-yl)phenyl] 4-methylbenzenesulfonate
CID 170552647
(2-oxochromen-3-yl) 4-methylbenzenesulfonate
CID 88654841
ethyl 3-(4-methylphenyl)sulfonyloxyquinoline-2-carboxylate
CID 19692169
disodium;2-[2-(4-methylphenyl)sulfonyloxynaphthalen-1-yl]-6-oxidoperoxysulfanylbenzo[e]benzotriazole-8-sulfonate
CID 59449296
[1-(4-methylphenyl)sulfonyloxyisoquinolin-3-yl] 4-methylbenzenesulfonate
CID 135076488
[(2-methylbenzo[g][1]benzofuran-3-yl)amino] 4-methylbenzenesulfonate
CID 123551104
1H-indol-3-yl 4-methylbenzenesulfonate
CID 15090504
2,4-bis(4-methylphenyl)-1H-benzo[e]benzimidazole
CID 141373020

Frequently Asked Questions

What is the IUPAC name of [5-benzo[g][1,3]benzoxazol-2-yl-4-(4-methylphenyl)sulfonyloxy-2-(1H-phenanthro[9,10-d]imidazol-2-yl)phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [5-benzo[g][1,3]benzoxazol-2-yl-4-(4-methylphenyl)sulfonyloxy-2-(1H-phenanthro[9,10-d]imidazol-2-yl)phenyl] 4-methylbenzenesulfonate (CID 59449340) is [5-benzo[g][1,3]benzoxazol-2-yl-4-(4-methylphenyl)sulfonyloxy-2-(1H-phenanthro[9,10-d]imidazol-2-yl)phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [5-benzo[g][1,3]benzoxazol-2-yl-4-(4-methylphenyl)sulfonyloxy-2-(1H-phenanthro[9,10-d]imidazol-2-yl)phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [5-benzo[g][1,3]benzoxazol-2-yl-4-(4-methylphenyl)sulfonyloxy-2-(1H-phenanthro[9,10-d]imidazol-2-yl)phenyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2cc(-c3nc4ccc5ccccc5c4o3)c(OS(=O)(=O)c3ccc(C)cc3)cc2-c2nc3c4ccccc4c4ccccc4c3[nH]2)cc1.
What is the InChIKey of [5-benzo[g][1,3]benzoxazol-2-yl-4-(4-methylphenyl)sulfonyloxy-2-(1H-phenanthro[9,10-d]imidazol-2-yl)phenyl] 4-methylbenzenesulfonate?
The InChIKey is GTQNGCZSEWSZDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H31N3O7S2/c1-27-15-20-30(21-16-27)57(50,51)55-40-26-38(46-47-39-24-19-29-9-3-4-10-32(29)44(39)54-46)41(56-58(52,53)31-22-17-28(2)18-23-31)25-37(40)45-48-42-35-13-7-5-11-33(35)34-12-6-8-14-36(34)43(42)49-45/h3-26H,1-2H3,(H,48,49).
What are the key properties of [5-benzo[g][1,3]benzoxazol-2-yl-4-(4-methylphenyl)sulfonyloxy-2-(1H-phenanthro[9,10-d]imidazol-2-yl)phenyl] 4-methylbenzenesulfonate?
[5-benzo[g][1,3]benzoxazol-2-yl-4-(4-methylphenyl)sulfonyloxy-2-(1H-phenanthro[9,10-d]imidazol-2-yl)phenyl] 4-methylbenzenesulfonate has a molecular weight of 801.90 g/mol, XLogP of 10.65, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-benzo[g][1,3]benzoxazol-2-yl-4-(4-methylphenyl)sulfonyloxy-2-(1H-phenanthro[9,10-d]imidazol-2-yl)phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 59449340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).