[1-(1H-phenanthro[9,10-d]imidazol-2-yl)naphthalen-2-yl] 4-methylbenzenesulfonate

C32H22N2O3S — CID 59449287

IUPAC[1-(1H-phenanthro[9,10-d]imidazol-2-yl)naphthalen-2-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc3ccccc3c2-c2nc3c4ccccc4c4ccccc4c3[nH]2)cc1
InChIInChI=1S/C32H22N2O3S/c1-20-14-17-22(18-15-20)38(35,36)37-28-19-16-21-8-2-3-9-23(21)29(28)32-33-30-26-12-6-4-10-24(26)25-11-5-7-13-27(25)31(30)34-32/h2-19H,1H3,(H,33,34)
InChIKeyQUMIIIZOCRRCKC-UHFFFAOYSA-N
MW514.61 g/mol
LogP7.77
Rot. Bonds4

About [1-(1H-phenanthro[9,10-d]imidazol-2-yl)naphthalen-2-yl] 4-methylbenzenesulfonate

[1-(1H-phenanthro[9,10-d]imidazol-2-yl)naphthalen-2-yl] 4-methylbenzenesulfonate (PubChem CID 59449287) has the molecular formula C32H22N2O3S and a molecular weight of 514.61 g/mol. Its IUPAC name is [1-(1H-phenanthro[9,10-d]imidazol-2-yl)naphthalen-2-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[1-(1H-phenanthro[9,10-d]imidazol-2-yl)naphthalen-2-yl] 4-methylbenzenesulfonate
PubChem CID59449287
Molecular FormulaC32H22N2O3S
Molecular Weight514.61 g/mol
Exact Mass514.14
IUPAC Name[1-(1H-phenanthro[9,10-d]imidazol-2-yl)naphthalen-2-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc3ccccc3c2-c2nc3c4ccccc4c4ccccc4c3[nH]2)cc1
InChIInChI=1S/C32H22N2O3S/c1-20-14-17-22(18-15-20)38(35,36)37-28-19-16-21-8-2-3-9-23(21)29(28)32-33-30-26-12-6-4-10-24(26)25-11-5-7-13-27(25)31(30)34-32/h2-19H,1H3,(H,33,34)
InChIKeyQUMIIIZOCRRCKC-UHFFFAOYSA-N
XLogP7.77
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.61
LogP ≤ 57.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

[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
[4-fluoro-2-(2-methylnaphthalen-1-yl)phenyl] 4-methylbenzenesulfonate
CID 170552647
4-(4-methylphenyl)sulfonyloxynaphthalene-1-sulfonic acid
CID 22352898
[2-(4-oxo-3H-quinazolin-2-yl)phenyl] 4-methylbenzenesulfonate
CID 168552318
CID 89277493
CID 89277493
1H-indol-3-yl 4-methylbenzenesulfonate
CID 15090504
[2-fluoro-6-(2-methylnaphthalen-1-yl)phenyl] 4-methylbenzenesulfonate
CID 170552649
[2-(1-hydroxypropyl)quinolin-3-yl] 4-methylbenzenesulfonate
CID 87729422
[1-[(carbamothioylhydrazinylidene)methyl]naphthalen-2-yl] 4-methylbenzenesulfonate
CID 3335321
(1,7-dimethyl-9H-carbazol-2-yl) naphthalene-1-sulfonate
CID 135271333
[1-(4-methylphenyl)sulfonyloxyisoquinolin-3-yl] 4-methylbenzenesulfonate
CID 135076488
[1-[(2-methyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl] 4-methylbenzenesulfonate
CID 4863825

Frequently Asked Questions

What is the IUPAC name of [1-(1H-phenanthro[9,10-d]imidazol-2-yl)naphthalen-2-yl] 4-methylbenzenesulfonate?
The IUPAC name of [1-(1H-phenanthro[9,10-d]imidazol-2-yl)naphthalen-2-yl] 4-methylbenzenesulfonate (CID 59449287) is [1-(1H-phenanthro[9,10-d]imidazol-2-yl)naphthalen-2-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [1-(1H-phenanthro[9,10-d]imidazol-2-yl)naphthalen-2-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [1-(1H-phenanthro[9,10-d]imidazol-2-yl)naphthalen-2-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc3ccccc3c2-c2nc3c4ccccc4c4ccccc4c3[nH]2)cc1.
What is the InChIKey of [1-(1H-phenanthro[9,10-d]imidazol-2-yl)naphthalen-2-yl] 4-methylbenzenesulfonate?
The InChIKey is QUMIIIZOCRRCKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22N2O3S/c1-20-14-17-22(18-15-20)38(35,36)37-28-19-16-21-8-2-3-9-23(21)29(28)32-33-30-26-12-6-4-10-24(26)25-11-5-7-13-27(25)31(30)34-32/h2-19H,1H3,(H,33,34).
What are the key properties of [1-(1H-phenanthro[9,10-d]imidazol-2-yl)naphthalen-2-yl] 4-methylbenzenesulfonate?
[1-(1H-phenanthro[9,10-d]imidazol-2-yl)naphthalen-2-yl] 4-methylbenzenesulfonate has a molecular weight of 514.61 g/mol, XLogP of 7.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1H-phenanthro[9,10-d]imidazol-2-yl)naphthalen-2-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 59449287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).