4,5-dimethyl-12-propan-2-ylbenzo[f][1,7]phenanthrolin-5-ium;4,5-dimethyl-12-(trifluoromethyl)benzo[f][1,7]phenanthrolin-5-ium;12-methoxy-4,5-dimethylbenzo[f][1,7]phenanthrolin-5-ium;4,5,9,12-tetramethylbenzo[f][1,7]phenanthrolin-5-ium;4,5,12-trimethylbenzo[f][1,7]phenanthrolin-5-ium;4,5,9-trimethyl-12-propan-2-ylbenzo[f][1,7]phenanthrolin-5-ium

C120H111F3N12O+6 — CID 158559512

IUPAC4,5-dimethyl-12-propan-2-ylbenzo[f][1,7]phenanthrolin-5-ium;4,5-dimethyl-12-(trifluoromethyl)benzo[f][1,7]phenanthrolin-5-ium;12-methoxy-4,5-dimethylbenzo[f][1,7]phenanthrolin-5-ium;4,5,9,12-tetramethylbenzo[f][1,7]phenanthrolin-5-ium;4,5,12-trimethylbenzo[f][1,7]phenanthrolin-5-ium;4,5,9-trimethyl-12-propan-2-ylbenzo[f][1,7]phenanthrolin-5-ium
SMILESCOc1cccc2c3ccc[n+](C)c3c3c(C)ccnc3c12.Cc1ccc(C(C)C)c2c3nccc(C)c3c3c(ccc[n+]3C)c12.Cc1ccc(C)c2c3nccc(C)c3c3c(ccc[n+]3C)c12.Cc1cccc2c3ccc[n+](C)c3c3c(C)ccnc3c12.Cc1ccnc2c3c(C(C)C)cccc3c3ccc[n+](C)c3c12.Cc1ccnc2c3c(C(F)(F)F)cccc3c3ccc[n+](C)c3c12
InChIInChI=1S/C22H23N2.C21H21N2.C20H19N2.C19H14F3N2.C19H17N2O.C19H17N2/c1-13(2)16-9-8-14(3)18-17-7-6-12-24(5)22(17)19-15(4)10-11-23-21(19)20(16)18;1-13(2)15-7-5-8-16-17-9-6-12-23(4)21(17)18-14(3)10-11-22-20(18)19(15)16;1-12-7-8-13(2)17-16(12)15-6-5-11-22(4)20(15)18-14(3)9-10-21-19(17)18;1-11-8-9-23-17-15(11)18-13(6-4-10-24(18)2)12-5-3-7-14(16(12)17)19(20,21)22;1-12-9-10-20-18-16(12)19-14(7-5-11-21(19)2)13-6-4-8-15(22-3)17(13)18;1-12-6-4-7-14-15-8-5-11-21(3)19(15)17-13(2)9-10-20-18(17)16(12)14/h6-13H,1-5H3;5-13H,1-4H3;5-11H,1-4H3;3-10H,1-2H3;4-11H,1-3H3;4-11H,1-3H3/q6*+1
InChIKeyPJTZZGZCNNJJMG-UHFFFAOYSA-N
MW1794.28 g/mol
LogP26.55
Rot. Bonds3

About 4,5-dimethyl-12-propan-2-ylbenzo[f][1,7]phenanthrolin-5-ium;4,5-dimethyl-12-(trifluoromethyl)benzo[f][1,7]phenanthrolin-5-ium;12-methoxy-4,5-dimethylbenzo[f][1,7]phenanthrolin-5-ium;4,5,9,12-tetramethylbenzo[f][1,7]phenanthrolin-5-ium;4,5,12-trimethylbenzo[f][1,7]phenanthrolin-5-ium;4,5,9-trimethyl-12-propan-2-ylbenzo[f][1,7]phenanthrolin-5-ium

4,5-dimethyl-12-propan-2-ylbenzo[f][1,7]phenanthrolin-5-ium;4,5-dimethyl-12-(trifluoromethyl)benzo[f][1,7]phenanthrolin-5-ium;12-methoxy-4,5-dimethylbenzo[f][1,7]phenanthrolin-5-ium;4,5,9,12-tetramethylbenzo[f][1,7]phenanthrolin-5-ium;4,5,12-trimethylbenzo[f][1,7]phenanthrolin-5-ium;4,5,9-trimethyl-12-propan-2-ylbenzo[f][1,7]phenanthrolin-5-ium (PubChem CID 158559512) has the molecular formula C120H111F3N12O+6 and a molecular weight of 1794.28 g/mol. Its IUPAC name is 4,5-dimethyl-12-propan-2-ylbenzo[f][1,7]phenanthrolin-5-ium;4,5-dimethyl-12-(trifluoromethyl)benzo[f][1,7]phenanthrolin-5-ium;12-methoxy-4,5-dimethylbenzo[f][1,7]phenanthrolin-5-ium;4,5,9,12-tetramethylbenzo[f][1,7]phenanthrolin-5-ium;4,5,12-trimethylbenzo[f][1,7]phenanthrolin-5-ium;4,5,9-trimethyl-12-propan-2-ylbenzo[f][1,7]phenanthrolin-5-ium.

Molecular Properties

Compound Name4,5-dimethyl-12-propan-2-ylbenzo[f][1,7]phenanthrolin-5-ium;4,5-dimethyl-12-(trifluoromethyl)benzo[f][1,7]phenanthrolin-5-ium;12-methoxy-4,5-dimethylbenzo[f][1,7]phenanthrolin-5-ium;4,5,9,12-tetramethylbenzo[f][1,7]phenanthrolin-5-ium;4,5,12-trimethylbenzo[f][1,7]phenanthrolin-5-ium;4,5,9-trimethyl-12-propan-2-ylbenzo[f][1,7]phenanthrolin-5-ium
PubChem CID158559512
Molecular FormulaC120H111F3N12O+6
Molecular Weight1794.28 g/mol
Exact Mass1792.89
IUPAC Name4,5-dimethyl-12-propan-2-ylbenzo[f][1,7]phenanthrolin-5-ium;4,5-dimethyl-12-(trifluoromethyl)benzo[f][1,7]phenanthrolin-5-ium;12-methoxy-4,5-dimethylbenzo[f][1,7]phenanthrolin-5-ium;4,5,9,12-tetramethylbenzo[f][1,7]phenanthrolin-5-ium;4,5,12-trimethylbenzo[f][1,7]phenanthrolin-5-ium;4,5,9-trimethyl-12-propan-2-ylbenzo[f][1,7]phenanthrolin-5-ium
SMILESCOc1cccc2c3ccc[n+](C)c3c3c(C)ccnc3c12.Cc1ccc(C(C)C)c2c3nccc(C)c3c3c(ccc[n+]3C)c12.Cc1ccc(C)c2c3nccc(C)c3c3c(ccc[n+]3C)c12.Cc1cccc2c3ccc[n+](C)c3c3c(C)ccnc3c12.Cc1ccnc2c3c(C(C)C)cccc3c3ccc[n+](C)c3c12.Cc1ccnc2c3c(C(F)(F)F)cccc3c3ccc[n+](C)c3c12
InChIInChI=1S/C22H23N2.C21H21N2.C20H19N2.C19H14F3N2.C19H17N2O.C19H17N2/c1-13(2)16-9-8-14(3)18-17-7-6-12-24(5)22(17)19-15(4)10-11-23-21(19)20(16)18;1-13(2)15-7-5-8-16-17-9-6-12-23(4)21(17)18-14(3)10-11-22-20(18)19(15)16;1-12-7-8-13(2)17-16(12)15-6-5-11-22(4)20(15)18-14(3)9-10-21-19(17)18;1-11-8-9-23-17-15(11)18-13(6-4-10-24(18)2)12-5-3-7-14(16(12)17)19(20,21)22;1-12-9-10-20-18-16(12)19-14(7-5-11-21(19)2)13-6-4-8-15(22-3)17(13)18;1-12-6-4-7-14-15-8-5-11-21(3)19(15)17-13(2)9-10-20-18(17)16(12)14/h6-13H,1-5H3;5-13H,1-4H3;5-11H,1-4H3;3-10H,1-2H3;4-11H,1-3H3;4-11H,1-3H3/q6*+1
InChIKeyPJTZZGZCNNJJMG-UHFFFAOYSA-N
XLogP26.55
TPSA109.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms136
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001794.28
LogP ≤ 526.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-propan-2-ylbenzo[f][1,7]phenanthrolin-5-ium;4,5-dimethyl-12-(trifluoromethyl)benzo[f][1,7]phenanthrolin-5-ium;12-methoxy-4,5-dimethylbenzo[f][1,7]phenanthrolin-5-ium;4,5,9,12-tetramethylbenzo[f][1,7]phenanthrolin-5-ium;4,5,12-trimethylbenzo[f][1,7]phenanthrolin-5-ium;4,5,9-trimethyl-12-propan-2-ylbenzo[f][1,7]phenanthrolin-5-ium with MolForge

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CID 123616632

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-12-propan-2-ylbenzo[f][1,7]phenanthrolin-5-ium;4,5-dimethyl-12-(trifluoromethyl)benzo[f][1,7]phenanthrolin-5-ium;12-methoxy-4,5-dimethylbenzo[f][1,7]phenanthrolin-5-ium;4,5,9,12-tetramethylbenzo[f][1,7]phenanthrolin-5-ium;4,5,12-trimethylbenzo[f][1,7]phenanthrolin-5-ium;4,5,9-trimethyl-12-propan-2-ylbenzo[f][1,7]phenanthrolin-5-ium?
The IUPAC name of 4,5-dimethyl-12-propan-2-ylbenzo[f][1,7]phenanthrolin-5-ium;4,5-dimethyl-12-(trifluoromethyl)benzo[f][1,7]phenanthrolin-5-ium;12-methoxy-4,5-dimethylbenzo[f][1,7]phenanthrolin-5-ium;4,5,9,12-tetramethylbenzo[f][1,7]phenanthrolin-5-ium;4,5,12-trimethylbenzo[f][1,7]phenanthrolin-5-ium;4,5,9-trimethyl-12-propan-2-ylbenzo[f][1,7]phenanthrolin-5-ium (CID 158559512) is 4,5-dimethyl-12-propan-2-ylbenzo[f][1,7]phenanthrolin-5-ium;4,5-dimethyl-12-(trifluoromethyl)benzo[f][1,7]phenanthrolin-5-ium;12-methoxy-4,5-dimethylbenzo[f][1,7]phenanthrolin-5-ium;4,5,9,12-tetramethylbenzo[f][1,7]phenanthrolin-5-ium;4,5,12-trimethylbenzo[f][1,7]phenanthrolin-5-ium;4,5,9-trimethyl-12-propan-2-ylbenzo[f][1,7]phenanthrolin-5-ium.
What is the SMILES notation for 4,5-dimethyl-12-propan-2-ylbenzo[f][1,7]phenanthrolin-5-ium;4,5-dimethyl-12-(trifluoromethyl)benzo[f][1,7]phenanthrolin-5-ium;12-methoxy-4,5-dimethylbenzo[f][1,7]phenanthrolin-5-ium;4,5,9,12-tetramethylbenzo[f][1,7]phenanthrolin-5-ium;4,5,12-trimethylbenzo[f][1,7]phenanthrolin-5-ium;4,5,9-trimethyl-12-propan-2-ylbenzo[f][1,7]phenanthrolin-5-ium?
The canonical SMILES for 4,5-dimethyl-12-propan-2-ylbenzo[f][1,7]phenanthrolin-5-ium;4,5-dimethyl-12-(trifluoromethyl)benzo[f][1,7]phenanthrolin-5-ium;12-methoxy-4,5-dimethylbenzo[f][1,7]phenanthrolin-5-ium;4,5,9,12-tetramethylbenzo[f][1,7]phenanthrolin-5-ium;4,5,12-trimethylbenzo[f][1,7]phenanthrolin-5-ium;4,5,9-trimethyl-12-propan-2-ylbenzo[f][1,7]phenanthrolin-5-ium is COc1cccc2c3ccc[n+](C)c3c3c(C)ccnc3c12.Cc1ccc(C(C)C)c2c3nccc(C)c3c3c(ccc[n+]3C)c12.Cc1ccc(C)c2c3nccc(C)c3c3c(ccc[n+]3C)c12.Cc1cccc2c3ccc[n+](C)c3c3c(C)ccnc3c12.Cc1ccnc2c3c(C(C)C)cccc3c3ccc[n+](C)c3c12.Cc1ccnc2c3c(C(F)(F)F)cccc3c3ccc[n+](C)c3c12.
What is the InChIKey of 4,5-dimethyl-12-propan-2-ylbenzo[f][1,7]phenanthrolin-5-ium;4,5-dimethyl-12-(trifluoromethyl)benzo[f][1,7]phenanthrolin-5-ium;12-methoxy-4,5-dimethylbenzo[f][1,7]phenanthrolin-5-ium;4,5,9,12-tetramethylbenzo[f][1,7]phenanthrolin-5-ium;4,5,12-trimethylbenzo[f][1,7]phenanthrolin-5-ium;4,5,9-trimethyl-12-propan-2-ylbenzo[f][1,7]phenanthrolin-5-ium?
The InChIKey is PJTZZGZCNNJJMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N2.C21H21N2.C20H19N2.C19H14F3N2.C19H17N2O.C19H17N2/c1-13(2)16-9-8-14(3)18-17-7-6-12-24(5)22(17)19-15(4)10-11-23-21(19)20(16)18;1-13(2)15-7-5-8-16-17-9-6-12-23(4)21(17)18-14(3)10-11-22-20(18)19(15)16;1-12-7-8-13(2)17-16(12)15-6-5-11-22(4)20(15)18-14(3)9-10-21-19(17)18;1-11-8-9-23-17-15(11)18-13(6-4-10-24(18)2)12-5-3-7-14(16(12)17)19(20,21)22;1-12-9-10-20-18-16(12)19-14(7-5-11-21(19)2)13-6-4-8-15(22-3)17(13)18;1-12-6-4-7-14-15-8-5-11-21(3)19(15)17-13(2)9-10-20-18(17)16(12)14/h6-13H,1-5H3;5-13H,1-4H3;5-11H,1-4H3;3-10H,1-2H3;4-11H,1-3H3;4-11H,1-3H3/q6*+1.
What are the key properties of 4,5-dimethyl-12-propan-2-ylbenzo[f][1,7]phenanthrolin-5-ium;4,5-dimethyl-12-(trifluoromethyl)benzo[f][1,7]phenanthrolin-5-ium;12-methoxy-4,5-dimethylbenzo[f][1,7]phenanthrolin-5-ium;4,5,9,12-tetramethylbenzo[f][1,7]phenanthrolin-5-ium;4,5,12-trimethylbenzo[f][1,7]phenanthrolin-5-ium;4,5,9-trimethyl-12-propan-2-ylbenzo[f][1,7]phenanthrolin-5-ium?
4,5-dimethyl-12-propan-2-ylbenzo[f][1,7]phenanthrolin-5-ium;4,5-dimethyl-12-(trifluoromethyl)benzo[f][1,7]phenanthrolin-5-ium;12-methoxy-4,5-dimethylbenzo[f][1,7]phenanthrolin-5-ium;4,5,9,12-tetramethylbenzo[f][1,7]phenanthrolin-5-ium;4,5,12-trimethylbenzo[f][1,7]phenanthrolin-5-ium;4,5,9-trimethyl-12-propan-2-ylbenzo[f][1,7]phenanthrolin-5-ium has a molecular weight of 1794.28 g/mol, XLogP of 26.55, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-12-propan-2-ylbenzo[f][1,7]phenanthrolin-5-ium;4,5-dimethyl-12-(trifluoromethyl)benzo[f][1,7]phenanthrolin-5-ium;12-methoxy-4,5-dimethylbenzo[f][1,7]phenanthrolin-5-ium;4,5,9,12-tetramethylbenzo[f][1,7]phenanthrolin-5-ium;4,5,12-trimethylbenzo[f][1,7]phenanthrolin-5-ium;4,5,9-trimethyl-12-propan-2-ylbenzo[f][1,7]phenanthrolin-5-ium is sourced from PubChem (CID 158559512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).