4,5-dimethyl-12-phenylbenzo[f][1,7]phenanthrolin-5-ium;4,5-dimethyl-12-(2,4,6-trimethylphenyl)benzo[f][1,7]phenanthrolin-5-ium;12-methoxy-4,5,9-trimethylbenzo[f][1,7]phenanthrolin-5-ium;4,5,9-trimethyl-12-phenylbenzo[f][1,7]phenanthrolin-5-ium;4,5,9-trimethyl-12-(trifluoromethyl)benzo[f][1,7]phenanthrolin-5-ium

C116H100F3N10O+5 — CID 158096257

IUPAC4,5-dimethyl-12-phenylbenzo[f][1,7]phenanthrolin-5-ium;4,5-dimethyl-12-(2,4,6-trimethylphenyl)benzo[f][1,7]phenanthrolin-5-ium;12-methoxy-4,5,9-trimethylbenzo[f][1,7]phenanthrolin-5-ium;4,5,9-trimethyl-12-phenylbenzo[f][1,7]phenanthrolin-5-ium;4,5,9-trimethyl-12-(trifluoromethyl)benzo[f][1,7]phenanthrolin-5-ium
SMILESCOc1ccc(C)c2c3ccc[n+](C)c3c3c(C)ccnc3c12.Cc1cc(C)c(-c2cccc3c4ccc[n+](C)c4c4c(C)ccnc4c23)c(C)c1.Cc1ccc(-c2ccccc2)c2c3nccc(C)c3c3c(ccc[n+]3C)c12.Cc1ccc(C(F)(F)F)c2c3nccc(C)c3c3c(ccc[n+]3C)c12.Cc1ccnc2c3c(-c4ccccc4)cccc3c3ccc[n+](C)c3c12
InChIInChI=1S/C27H25N2.C25H21N2.C24H19N2.C20H16F3N2.C20H19N2O/c1-16-14-18(3)23(19(4)15-16)22-9-6-8-20-21-10-7-13-29(5)27(21)24-17(2)11-12-28-26(24)25(20)22;1-16-11-12-19(18-8-5-4-6-9-18)23-21(16)20-10-7-15-27(3)25(20)22-17(2)13-14-26-24(22)23;1-16-13-14-25-23-21(16)24-20(12-7-15-26(24)2)19-11-6-10-18(22(19)23)17-8-4-3-5-9-17;1-11-6-7-14(20(21,22)23)17-15(11)13-5-4-10-25(3)19(13)16-12(2)8-9-24-18(16)17;1-12-7-8-15(23-4)18-16(12)14-6-5-11-22(3)20(14)17-13(2)9-10-21-19(17)18/h6-15H,1-5H3;4-15H,1-3H3;3-15H,1-2H3;4-10H,1-3H3;5-11H,1-4H3/q5*+1
InChIKeyXWFAYUAVSRKTSG-UHFFFAOYSA-N
MW1707.14 g/mol
LogP26.25
Rot. Bonds4

About 4,5-dimethyl-12-phenylbenzo[f][1,7]phenanthrolin-5-ium;4,5-dimethyl-12-(2,4,6-trimethylphenyl)benzo[f][1,7]phenanthrolin-5-ium;12-methoxy-4,5,9-trimethylbenzo[f][1,7]phenanthrolin-5-ium;4,5,9-trimethyl-12-phenylbenzo[f][1,7]phenanthrolin-5-ium;4,5,9-trimethyl-12-(trifluoromethyl)benzo[f][1,7]phenanthrolin-5-ium

4,5-dimethyl-12-phenylbenzo[f][1,7]phenanthrolin-5-ium;4,5-dimethyl-12-(2,4,6-trimethylphenyl)benzo[f][1,7]phenanthrolin-5-ium;12-methoxy-4,5,9-trimethylbenzo[f][1,7]phenanthrolin-5-ium;4,5,9-trimethyl-12-phenylbenzo[f][1,7]phenanthrolin-5-ium;4,5,9-trimethyl-12-(trifluoromethyl)benzo[f][1,7]phenanthrolin-5-ium (PubChem CID 158096257) has the molecular formula C116H100F3N10O+5 and a molecular weight of 1707.14 g/mol. Its IUPAC name is 4,5-dimethyl-12-phenylbenzo[f][1,7]phenanthrolin-5-ium;4,5-dimethyl-12-(2,4,6-trimethylphenyl)benzo[f][1,7]phenanthrolin-5-ium;12-methoxy-4,5,9-trimethylbenzo[f][1,7]phenanthrolin-5-ium;4,5,9-trimethyl-12-phenylbenzo[f][1,7]phenanthrolin-5-ium;4,5,9-trimethyl-12-(trifluoromethyl)benzo[f][1,7]phenanthrolin-5-ium.

Molecular Properties

Compound Name4,5-dimethyl-12-phenylbenzo[f][1,7]phenanthrolin-5-ium;4,5-dimethyl-12-(2,4,6-trimethylphenyl)benzo[f][1,7]phenanthrolin-5-ium;12-methoxy-4,5,9-trimethylbenzo[f][1,7]phenanthrolin-5-ium;4,5,9-trimethyl-12-phenylbenzo[f][1,7]phenanthrolin-5-ium;4,5,9-trimethyl-12-(trifluoromethyl)benzo[f][1,7]phenanthrolin-5-ium
PubChem CID158096257
Molecular FormulaC116H100F3N10O+5
Molecular Weight1707.14 g/mol
Exact Mass1705.80
IUPAC Name4,5-dimethyl-12-phenylbenzo[f][1,7]phenanthrolin-5-ium;4,5-dimethyl-12-(2,4,6-trimethylphenyl)benzo[f][1,7]phenanthrolin-5-ium;12-methoxy-4,5,9-trimethylbenzo[f][1,7]phenanthrolin-5-ium;4,5,9-trimethyl-12-phenylbenzo[f][1,7]phenanthrolin-5-ium;4,5,9-trimethyl-12-(trifluoromethyl)benzo[f][1,7]phenanthrolin-5-ium
SMILESCOc1ccc(C)c2c3ccc[n+](C)c3c3c(C)ccnc3c12.Cc1cc(C)c(-c2cccc3c4ccc[n+](C)c4c4c(C)ccnc4c23)c(C)c1.Cc1ccc(-c2ccccc2)c2c3nccc(C)c3c3c(ccc[n+]3C)c12.Cc1ccc(C(F)(F)F)c2c3nccc(C)c3c3c(ccc[n+]3C)c12.Cc1ccnc2c3c(-c4ccccc4)cccc3c3ccc[n+](C)c3c12
InChIInChI=1S/C27H25N2.C25H21N2.C24H19N2.C20H16F3N2.C20H19N2O/c1-16-14-18(3)23(19(4)15-16)22-9-6-8-20-21-10-7-13-29(5)27(21)24-17(2)11-12-28-26(24)25(20)22;1-16-11-12-19(18-8-5-4-6-9-18)23-21(16)20-10-7-15-27(3)25(20)22-17(2)13-14-26-24(22)23;1-16-13-14-25-23-21(16)24-20(12-7-15-26(24)2)19-11-6-10-18(22(19)23)17-8-4-3-5-9-17;1-11-6-7-14(20(21,22)23)17-15(11)13-5-4-10-25(3)19(13)16-12(2)8-9-24-18(16)17;1-12-7-8-15(23-4)18-16(12)14-6-5-11-22(3)20(14)17-13(2)9-10-21-19(17)18/h6-15H,1-5H3;4-15H,1-3H3;3-15H,1-2H3;4-10H,1-3H3;5-11H,1-4H3/q5*+1
InChIKeyXWFAYUAVSRKTSG-UHFFFAOYSA-N
XLogP26.25
TPSA93.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms130
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001707.14
LogP ≤ 526.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4,5-dimethyl-12-phenylbenzo[f][1,7]phenanthrolin-5-ium;4,5-dimethyl-12-(2,4,6-trimethylphenyl)benzo[f][1,7]phenanthrolin-5-ium;12-methoxy-4,5,9-trimethylbenzo[f][1,7]phenanthrolin-5-ium;4,5,9-trimethyl-12-phenylbenzo[f][1,7]phenanthrolin-5-ium;4,5,9-trimethyl-12-(trifluoromethyl)benzo[f][1,7]phenanthrolin-5-ium with MolForge

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Related Compounds

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3-Butyl-10,10-diethyl-14-fluoro-9-(10-methoxybenzo[a]quinolizin-5-ium-7-yl)-19,19-dimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene
CID 123146680
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CID 123334442
3-Butyl-9,10-diethyl-14-fluoro-9-[3-[4-methoxy-2-(1-methylpyridin-1-ium-2-yl)phenyl]propyl]-10,19,19-trimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(18),2,4,6,8(17),11(16),12,14-octaene
CID 123348383

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-12-phenylbenzo[f][1,7]phenanthrolin-5-ium;4,5-dimethyl-12-(2,4,6-trimethylphenyl)benzo[f][1,7]phenanthrolin-5-ium;12-methoxy-4,5,9-trimethylbenzo[f][1,7]phenanthrolin-5-ium;4,5,9-trimethyl-12-phenylbenzo[f][1,7]phenanthrolin-5-ium;4,5,9-trimethyl-12-(trifluoromethyl)benzo[f][1,7]phenanthrolin-5-ium?
The IUPAC name of 4,5-dimethyl-12-phenylbenzo[f][1,7]phenanthrolin-5-ium;4,5-dimethyl-12-(2,4,6-trimethylphenyl)benzo[f][1,7]phenanthrolin-5-ium;12-methoxy-4,5,9-trimethylbenzo[f][1,7]phenanthrolin-5-ium;4,5,9-trimethyl-12-phenylbenzo[f][1,7]phenanthrolin-5-ium;4,5,9-trimethyl-12-(trifluoromethyl)benzo[f][1,7]phenanthrolin-5-ium (CID 158096257) is 4,5-dimethyl-12-phenylbenzo[f][1,7]phenanthrolin-5-ium;4,5-dimethyl-12-(2,4,6-trimethylphenyl)benzo[f][1,7]phenanthrolin-5-ium;12-methoxy-4,5,9-trimethylbenzo[f][1,7]phenanthrolin-5-ium;4,5,9-trimethyl-12-phenylbenzo[f][1,7]phenanthrolin-5-ium;4,5,9-trimethyl-12-(trifluoromethyl)benzo[f][1,7]phenanthrolin-5-ium.
What is the SMILES notation for 4,5-dimethyl-12-phenylbenzo[f][1,7]phenanthrolin-5-ium;4,5-dimethyl-12-(2,4,6-trimethylphenyl)benzo[f][1,7]phenanthrolin-5-ium;12-methoxy-4,5,9-trimethylbenzo[f][1,7]phenanthrolin-5-ium;4,5,9-trimethyl-12-phenylbenzo[f][1,7]phenanthrolin-5-ium;4,5,9-trimethyl-12-(trifluoromethyl)benzo[f][1,7]phenanthrolin-5-ium?
The canonical SMILES for 4,5-dimethyl-12-phenylbenzo[f][1,7]phenanthrolin-5-ium;4,5-dimethyl-12-(2,4,6-trimethylphenyl)benzo[f][1,7]phenanthrolin-5-ium;12-methoxy-4,5,9-trimethylbenzo[f][1,7]phenanthrolin-5-ium;4,5,9-trimethyl-12-phenylbenzo[f][1,7]phenanthrolin-5-ium;4,5,9-trimethyl-12-(trifluoromethyl)benzo[f][1,7]phenanthrolin-5-ium is COc1ccc(C)c2c3ccc[n+](C)c3c3c(C)ccnc3c12.Cc1cc(C)c(-c2cccc3c4ccc[n+](C)c4c4c(C)ccnc4c23)c(C)c1.Cc1ccc(-c2ccccc2)c2c3nccc(C)c3c3c(ccc[n+]3C)c12.Cc1ccc(C(F)(F)F)c2c3nccc(C)c3c3c(ccc[n+]3C)c12.Cc1ccnc2c3c(-c4ccccc4)cccc3c3ccc[n+](C)c3c12.
What is the InChIKey of 4,5-dimethyl-12-phenylbenzo[f][1,7]phenanthrolin-5-ium;4,5-dimethyl-12-(2,4,6-trimethylphenyl)benzo[f][1,7]phenanthrolin-5-ium;12-methoxy-4,5,9-trimethylbenzo[f][1,7]phenanthrolin-5-ium;4,5,9-trimethyl-12-phenylbenzo[f][1,7]phenanthrolin-5-ium;4,5,9-trimethyl-12-(trifluoromethyl)benzo[f][1,7]phenanthrolin-5-ium?
The InChIKey is XWFAYUAVSRKTSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N2.C25H21N2.C24H19N2.C20H16F3N2.C20H19N2O/c1-16-14-18(3)23(19(4)15-16)22-9-6-8-20-21-10-7-13-29(5)27(21)24-17(2)11-12-28-26(24)25(20)22;1-16-11-12-19(18-8-5-4-6-9-18)23-21(16)20-10-7-15-27(3)25(20)22-17(2)13-14-26-24(22)23;1-16-13-14-25-23-21(16)24-20(12-7-15-26(24)2)19-11-6-10-18(22(19)23)17-8-4-3-5-9-17;1-11-6-7-14(20(21,22)23)17-15(11)13-5-4-10-25(3)19(13)16-12(2)8-9-24-18(16)17;1-12-7-8-15(23-4)18-16(12)14-6-5-11-22(3)20(14)17-13(2)9-10-21-19(17)18/h6-15H,1-5H3;4-15H,1-3H3;3-15H,1-2H3;4-10H,1-3H3;5-11H,1-4H3/q5*+1.
What are the key properties of 4,5-dimethyl-12-phenylbenzo[f][1,7]phenanthrolin-5-ium;4,5-dimethyl-12-(2,4,6-trimethylphenyl)benzo[f][1,7]phenanthrolin-5-ium;12-methoxy-4,5,9-trimethylbenzo[f][1,7]phenanthrolin-5-ium;4,5,9-trimethyl-12-phenylbenzo[f][1,7]phenanthrolin-5-ium;4,5,9-trimethyl-12-(trifluoromethyl)benzo[f][1,7]phenanthrolin-5-ium?
4,5-dimethyl-12-phenylbenzo[f][1,7]phenanthrolin-5-ium;4,5-dimethyl-12-(2,4,6-trimethylphenyl)benzo[f][1,7]phenanthrolin-5-ium;12-methoxy-4,5,9-trimethylbenzo[f][1,7]phenanthrolin-5-ium;4,5,9-trimethyl-12-phenylbenzo[f][1,7]phenanthrolin-5-ium;4,5,9-trimethyl-12-(trifluoromethyl)benzo[f][1,7]phenanthrolin-5-ium has a molecular weight of 1707.14 g/mol, XLogP of 26.25, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-12-phenylbenzo[f][1,7]phenanthrolin-5-ium;4,5-dimethyl-12-(2,4,6-trimethylphenyl)benzo[f][1,7]phenanthrolin-5-ium;12-methoxy-4,5,9-trimethylbenzo[f][1,7]phenanthrolin-5-ium;4,5,9-trimethyl-12-phenylbenzo[f][1,7]phenanthrolin-5-ium;4,5,9-trimethyl-12-(trifluoromethyl)benzo[f][1,7]phenanthrolin-5-ium is sourced from PubChem (CID 158096257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).