6,9-dimethyl-18-propan-2-yl-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8(13),9,11,15,17-nonaene;6,9-dimethyl-18-(trifluoromethyl)-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8(13),9,11,15,17-nonaene;18-methoxy-6,9-dimethyl-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8(13),9,11,15,17-nonaene;6,9,18-trimethyl-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8(13),9,11,14,16-nonaene;4,5,9-trimethyl-12-(2,4,6-trimethylphenyl)benzo[f][1,7]phenanthrolin-5-ium

C102H92F3N14O+5 — CID 161344523

IUPAC6,9-dimethyl-18-propan-2-yl-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8(13),9,11,15,17-nonaene;6,9-dimethyl-18-(trifluoromethyl)-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8(13),9,11,15,17-nonaene;18-methoxy-6,9-dimethyl-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8(13),9,11,15,17-nonaene;6,9,18-trimethyl-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8(13),9,11,14,16-nonaene;4,5,9-trimethyl-12-(2,4,6-trimethylphenyl)benzo[f][1,7]phenanthrolin-5-ium
SMILESCOc1cccc2c3ccc[n+](C)c3c3c(C)ncnc3c12.Cc1cc(C)c(-c2ccc(C)c3c4ccc[n+](C)c4c4c(C)ccnc4c23)c(C)c1.Cc1cccc2c3ccc[n+](C)c3c3c(C)ncnc3c12.Cc1ncnc2c3c(C(C)C)cccc3c3ccc[n+](C)c3c12.Cc1ncnc2c3c(C(F)(F)F)cccc3c3ccc[n+](C)c3c12
InChIInChI=1S/C28H27N2.C20H20N3.C18H13F3N3.C18H16N3O.C18H16N3/c1-16-14-19(4)23(20(5)15-16)21-10-9-17(2)24-22-8-7-13-30(6)28(22)25-18(3)11-12-29-27(25)26(21)24;1-12(2)14-7-5-8-15-16-9-6-10-23(4)20(16)17-13(3)21-11-22-19(17)18(14)15;1-10-14-16(23-9-22-10)15-11(5-3-7-13(15)18(19,20)21)12-6-4-8-24(2)17(12)14;1-11-15-17(20-10-19-11)16-12(6-4-8-14(16)22-3)13-7-5-9-21(2)18(13)15;1-11-6-4-7-13-14-8-5-9-21(3)18(14)16-12(2)19-10-20-17(16)15(11)13/h7-15H,1-6H3;5-12H,1-4H3;3-9H,1-2H3;4-10H,1-3H3;4-10H,1-3H3/q5*+1
InChIKeyATGRNTUZSKXFOD-UHFFFAOYSA-N
MW1586.95 g/mol
LogP21.31
Rot. Bonds3

About 6,9-dimethyl-18-propan-2-yl-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8(13),9,11,15,17-nonaene;6,9-dimethyl-18-(trifluoromethyl)-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8(13),9,11,15,17-nonaene;18-methoxy-6,9-dimethyl-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8(13),9,11,15,17-nonaene;6,9,18-trimethyl-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8(13),9,11,14,16-nonaene;4,5,9-trimethyl-12-(2,4,6-trimethylphenyl)benzo[f][1,7]phenanthrolin-5-ium

6,9-dimethyl-18-propan-2-yl-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8(13),9,11,15,17-nonaene;6,9-dimethyl-18-(trifluoromethyl)-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8(13),9,11,15,17-nonaene;18-methoxy-6,9-dimethyl-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8(13),9,11,15,17-nonaene;6,9,18-trimethyl-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8(13),9,11,14,16-nonaene;4,5,9-trimethyl-12-(2,4,6-trimethylphenyl)benzo[f][1,7]phenanthrolin-5-ium (PubChem CID 161344523) has the molecular formula C102H92F3N14O+5 and a molecular weight of 1586.95 g/mol. Its IUPAC name is 6,9-dimethyl-18-propan-2-yl-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8(13),9,11,15,17-nonaene;6,9-dimethyl-18-(trifluoromethyl)-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8(13),9,11,15,17-nonaene;18-methoxy-6,9-dimethyl-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8(13),9,11,15,17-nonaene;6,9,18-trimethyl-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8(13),9,11,14,16-nonaene;4,5,9-trimethyl-12-(2,4,6-trimethylphenyl)benzo[f][1,7]phenanthrolin-5-ium.

Molecular Properties

Compound Name6,9-dimethyl-18-propan-2-yl-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8(13),9,11,15,17-nonaene;6,9-dimethyl-18-(trifluoromethyl)-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8(13),9,11,15,17-nonaene;18-methoxy-6,9-dimethyl-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8(13),9,11,15,17-nonaene;6,9,18-trimethyl-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8(13),9,11,14,16-nonaene;4,5,9-trimethyl-12-(2,4,6-trimethylphenyl)benzo[f][1,7]phenanthrolin-5-ium
PubChem CID161344523
Molecular FormulaC102H92F3N14O+5
Molecular Weight1586.95 g/mol
Exact Mass1585.75
IUPAC Name6,9-dimethyl-18-propan-2-yl-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8(13),9,11,15,17-nonaene;6,9-dimethyl-18-(trifluoromethyl)-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8(13),9,11,15,17-nonaene;18-methoxy-6,9-dimethyl-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8(13),9,11,15,17-nonaene;6,9,18-trimethyl-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8(13),9,11,14,16-nonaene;4,5,9-trimethyl-12-(2,4,6-trimethylphenyl)benzo[f][1,7]phenanthrolin-5-ium
SMILESCOc1cccc2c3ccc[n+](C)c3c3c(C)ncnc3c12.Cc1cc(C)c(-c2ccc(C)c3c4ccc[n+](C)c4c4c(C)ccnc4c23)c(C)c1.Cc1cccc2c3ccc[n+](C)c3c3c(C)ncnc3c12.Cc1ncnc2c3c(C(C)C)cccc3c3ccc[n+](C)c3c12.Cc1ncnc2c3c(C(F)(F)F)cccc3c3ccc[n+](C)c3c12
InChIInChI=1S/C28H27N2.C20H20N3.C18H13F3N3.C18H16N3O.C18H16N3/c1-16-14-19(4)23(20(5)15-16)21-10-9-17(2)24-22-8-7-13-30(6)28(22)25-18(3)11-12-29-27(25)26(21)24;1-12(2)14-7-5-8-15-16-9-6-10-23(4)20(16)17-13(3)21-11-22-19(17)18(14)15;1-10-14-16(23-9-22-10)15-11(5-3-7-13(15)18(19,20)21)12-6-4-8-24(2)17(12)14;1-11-15-17(20-10-19-11)16-12(6-4-8-14(16)22-3)13-7-5-9-21(2)18(13)15;1-11-6-4-7-13-14-8-5-9-21(3)18(14)16-12(2)19-10-20-17(16)15(11)13/h7-15H,1-6H3;5-12H,1-4H3;3-9H,1-2H3;4-10H,1-3H3;4-10H,1-3H3/q5*+1
InChIKeyATGRNTUZSKXFOD-UHFFFAOYSA-N
XLogP21.31
TPSA144.64 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms120
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001586.95
LogP ≤ 521.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 6,9-dimethyl-18-propan-2-yl-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8(13),9,11,15,17-nonaene;6,9-dimethyl-18-(trifluoromethyl)-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8(13),9,11,15,17-nonaene;18-methoxy-6,9-dimethyl-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8(13),9,11,15,17-nonaene;6,9,18-trimethyl-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8(13),9,11,14,16-nonaene;4,5,9-trimethyl-12-(2,4,6-trimethylphenyl)benzo[f][1,7]phenanthrolin-5-ium with MolForge

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Related Compounds

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N-isoquinolin-5-yl-7-phenylmethoxy-6-[4-(trifluoromethyl)phenyl]quinazolin-2-amine
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Frequently Asked Questions

What is the IUPAC name of 6,9-dimethyl-18-propan-2-yl-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8(13),9,11,15,17-nonaene;6,9-dimethyl-18-(trifluoromethyl)-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8(13),9,11,15,17-nonaene;18-methoxy-6,9-dimethyl-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8(13),9,11,15,17-nonaene;6,9,18-trimethyl-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8(13),9,11,14,16-nonaene;4,5,9-trimethyl-12-(2,4,6-trimethylphenyl)benzo[f][1,7]phenanthrolin-5-ium?
The IUPAC name of 6,9-dimethyl-18-propan-2-yl-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8(13),9,11,15,17-nonaene;6,9-dimethyl-18-(trifluoromethyl)-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8(13),9,11,15,17-nonaene;18-methoxy-6,9-dimethyl-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8(13),9,11,15,17-nonaene;6,9,18-trimethyl-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8(13),9,11,14,16-nonaene;4,5,9-trimethyl-12-(2,4,6-trimethylphenyl)benzo[f][1,7]phenanthrolin-5-ium (CID 161344523) is 6,9-dimethyl-18-propan-2-yl-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8(13),9,11,15,17-nonaene;6,9-dimethyl-18-(trifluoromethyl)-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8(13),9,11,15,17-nonaene;18-methoxy-6,9-dimethyl-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8(13),9,11,15,17-nonaene;6,9,18-trimethyl-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8(13),9,11,14,16-nonaene;4,5,9-trimethyl-12-(2,4,6-trimethylphenyl)benzo[f][1,7]phenanthrolin-5-ium.
What is the SMILES notation for 6,9-dimethyl-18-propan-2-yl-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8(13),9,11,15,17-nonaene;6,9-dimethyl-18-(trifluoromethyl)-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8(13),9,11,15,17-nonaene;18-methoxy-6,9-dimethyl-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8(13),9,11,15,17-nonaene;6,9,18-trimethyl-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8(13),9,11,14,16-nonaene;4,5,9-trimethyl-12-(2,4,6-trimethylphenyl)benzo[f][1,7]phenanthrolin-5-ium?
The canonical SMILES for 6,9-dimethyl-18-propan-2-yl-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8(13),9,11,15,17-nonaene;6,9-dimethyl-18-(trifluoromethyl)-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8(13),9,11,15,17-nonaene;18-methoxy-6,9-dimethyl-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8(13),9,11,15,17-nonaene;6,9,18-trimethyl-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8(13),9,11,14,16-nonaene;4,5,9-trimethyl-12-(2,4,6-trimethylphenyl)benzo[f][1,7]phenanthrolin-5-ium is COc1cccc2c3ccc[n+](C)c3c3c(C)ncnc3c12.Cc1cc(C)c(-c2ccc(C)c3c4ccc[n+](C)c4c4c(C)ccnc4c23)c(C)c1.Cc1cccc2c3ccc[n+](C)c3c3c(C)ncnc3c12.Cc1ncnc2c3c(C(C)C)cccc3c3ccc[n+](C)c3c12.Cc1ncnc2c3c(C(F)(F)F)cccc3c3ccc[n+](C)c3c12.
What is the InChIKey of 6,9-dimethyl-18-propan-2-yl-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8(13),9,11,15,17-nonaene;6,9-dimethyl-18-(trifluoromethyl)-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8(13),9,11,15,17-nonaene;18-methoxy-6,9-dimethyl-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8(13),9,11,15,17-nonaene;6,9,18-trimethyl-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8(13),9,11,14,16-nonaene;4,5,9-trimethyl-12-(2,4,6-trimethylphenyl)benzo[f][1,7]phenanthrolin-5-ium?
The InChIKey is ATGRNTUZSKXFOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N2.C20H20N3.C18H13F3N3.C18H16N3O.C18H16N3/c1-16-14-19(4)23(20(5)15-16)21-10-9-17(2)24-22-8-7-13-30(6)28(22)25-18(3)11-12-29-27(25)26(21)24;1-12(2)14-7-5-8-15-16-9-6-10-23(4)20(16)17-13(3)21-11-22-19(17)18(14)15;1-10-14-16(23-9-22-10)15-11(5-3-7-13(15)18(19,20)21)12-6-4-8-24(2)17(12)14;1-11-15-17(20-10-19-11)16-12(6-4-8-14(16)22-3)13-7-5-9-21(2)18(13)15;1-11-6-4-7-13-14-8-5-9-21(3)18(14)16-12(2)19-10-20-17(16)15(11)13/h7-15H,1-6H3;5-12H,1-4H3;3-9H,1-2H3;4-10H,1-3H3;4-10H,1-3H3/q5*+1.
What are the key properties of 6,9-dimethyl-18-propan-2-yl-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8(13),9,11,15,17-nonaene;6,9-dimethyl-18-(trifluoromethyl)-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8(13),9,11,15,17-nonaene;18-methoxy-6,9-dimethyl-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8(13),9,11,15,17-nonaene;6,9,18-trimethyl-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8(13),9,11,14,16-nonaene;4,5,9-trimethyl-12-(2,4,6-trimethylphenyl)benzo[f][1,7]phenanthrolin-5-ium?
6,9-dimethyl-18-propan-2-yl-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8(13),9,11,15,17-nonaene;6,9-dimethyl-18-(trifluoromethyl)-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8(13),9,11,15,17-nonaene;18-methoxy-6,9-dimethyl-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8(13),9,11,15,17-nonaene;6,9,18-trimethyl-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8(13),9,11,14,16-nonaene;4,5,9-trimethyl-12-(2,4,6-trimethylphenyl)benzo[f][1,7]phenanthrolin-5-ium has a molecular weight of 1586.95 g/mol, XLogP of 21.31, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6,9-dimethyl-18-propan-2-yl-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8(13),9,11,15,17-nonaene;6,9-dimethyl-18-(trifluoromethyl)-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8(13),9,11,15,17-nonaene;18-methoxy-6,9-dimethyl-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8(13),9,11,15,17-nonaene;6,9,18-trimethyl-3,5-diaza-9-azoniatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8(13),9,11,14,16-nonaene;4,5,9-trimethyl-12-(2,4,6-trimethylphenyl)benzo[f][1,7]phenanthrolin-5-ium is sourced from PubChem (CID 161344523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).