3,8-dimethyl-2-[2-methyl-4-(trifluoromethyl)phenyl]benzo[h]quinazolin-3-ium;2-(4-hexyl-2-methylphenyl)-3-methylbenzo[h]quinazolin-3-ium;3-methyl-2-[2-methyl-5-(2-methylpropyl)phenyl]-4-phenylbenzo[h]quinazolin-3-ium;2-methyl-3-(2-methyl-5-pyridin-3-ylphenyl)benzo[f]quinazolin-2-ium;3-methyl-2-(2-methyl-5-pyridin-3-ylphenyl)benzo[h]quinazolin-3-ium;2-methyl-3-[2-methyl-4-(trifluoromethyl)phenyl]-8-(trifluoromethyl)benzo[f]quinazolin-2-ium

C150H131F9N14+6 — CID 158515142

IUPAC3,8-dimethyl-2-[2-methyl-4-(trifluoromethyl)phenyl]benzo[h]quinazolin-3-ium;2-(4-hexyl-2-methylphenyl)-3-methylbenzo[h]quinazolin-3-ium;3-methyl-2-[2-methyl-5-(2-methylpropyl)phenyl]-4-phenylbenzo[h]quinazolin-3-ium;2-methyl-3-(2-methyl-5-pyridin-3-ylphenyl)benzo[f]quinazolin-2-ium;3-methyl-2-(2-methyl-5-pyridin-3-ylphenyl)benzo[h]quinazolin-3-ium;2-methyl-3-[2-methyl-4-(trifluoromethyl)phenyl]-8-(trifluoromethyl)benzo[f]quinazolin-2-ium
SMILESCCCCCCc1ccc(-c2nc3c(ccc4ccccc43)c[n+]2C)c(C)c1.Cc1cc(C(F)(F)F)ccc1-c1nc2ccc3cc(C(F)(F)F)ccc3c2c[n+]1C.Cc1ccc(-c2cccnc2)cc1-c1nc2c(ccc3ccccc32)c[n+]1C.Cc1ccc(-c2cccnc2)cc1-c1nc2ccc3ccccc3c2c[n+]1C.Cc1ccc(CC(C)C)cc1-c1nc2c(ccc3ccccc32)c(-c2ccccc2)[n+]1C.Cc1ccc2c(ccc3c[n+](C)c(-c4ccc(C(F)(F)F)cc4C)nc32)c1
InChIInChI=1S/C30H29N2.C26H29N2.2C25H20N3.C22H15F6N2.C22H18F3N2/c1-20(2)18-22-15-14-21(3)27(19-22)30-31-28-25-13-9-8-10-23(25)16-17-26(28)29(32(30)4)24-11-6-5-7-12-24;1-4-5-6-7-10-20-13-16-23(19(2)17-20)26-27-25-22(18-28(26)3)15-14-21-11-8-9-12-24(21)25;1-17-9-10-19(20-7-5-13-26-15-20)14-23(17)25-27-24-21(16-28(25)2)12-11-18-6-3-4-8-22(18)24;1-17-9-10-19(20-7-5-13-26-15-20)14-22(17)25-27-24-12-11-18-6-3-4-8-21(18)23(24)16-28(25)2;1-12-9-14(21(23,24)25)4-6-16(12)20-29-19-8-3-13-10-15(22(26,27)28)5-7-17(13)18(19)11-30(20)2;1-13-4-8-19-15(10-13)5-6-16-12-27(3)21(26-20(16)19)18-9-7-17(11-14(18)2)22(23,24)25/h5-17,19-20H,18H2,1-4H3;8-9,11-18H,4-7,10H2,1-3H3;2*3-16H,1-2H3;3-11H,1-2H3;4-12H,1-3H3/q6*+1
InChIKeyCIWVVMRRWXPJLA-UHFFFAOYSA-N
MW2300.78 g/mol
LogP35.60
Rot. Bonds16

About 3,8-dimethyl-2-[2-methyl-4-(trifluoromethyl)phenyl]benzo[h]quinazolin-3-ium;2-(4-hexyl-2-methylphenyl)-3-methylbenzo[h]quinazolin-3-ium;3-methyl-2-[2-methyl-5-(2-methylpropyl)phenyl]-4-phenylbenzo[h]quinazolin-3-ium;2-methyl-3-(2-methyl-5-pyridin-3-ylphenyl)benzo[f]quinazolin-2-ium;3-methyl-2-(2-methyl-5-pyridin-3-ylphenyl)benzo[h]quinazolin-3-ium;2-methyl-3-[2-methyl-4-(trifluoromethyl)phenyl]-8-(trifluoromethyl)benzo[f]quinazolin-2-ium

3,8-dimethyl-2-[2-methyl-4-(trifluoromethyl)phenyl]benzo[h]quinazolin-3-ium;2-(4-hexyl-2-methylphenyl)-3-methylbenzo[h]quinazolin-3-ium;3-methyl-2-[2-methyl-5-(2-methylpropyl)phenyl]-4-phenylbenzo[h]quinazolin-3-ium;2-methyl-3-(2-methyl-5-pyridin-3-ylphenyl)benzo[f]quinazolin-2-ium;3-methyl-2-(2-methyl-5-pyridin-3-ylphenyl)benzo[h]quinazolin-3-ium;2-methyl-3-[2-methyl-4-(trifluoromethyl)phenyl]-8-(trifluoromethyl)benzo[f]quinazolin-2-ium (PubChem CID 158515142) has the molecular formula C150H131F9N14+6 and a molecular weight of 2300.78 g/mol. Its IUPAC name is 3,8-dimethyl-2-[2-methyl-4-(trifluoromethyl)phenyl]benzo[h]quinazolin-3-ium;2-(4-hexyl-2-methylphenyl)-3-methylbenzo[h]quinazolin-3-ium;3-methyl-2-[2-methyl-5-(2-methylpropyl)phenyl]-4-phenylbenzo[h]quinazolin-3-ium;2-methyl-3-(2-methyl-5-pyridin-3-ylphenyl)benzo[f]quinazolin-2-ium;3-methyl-2-(2-methyl-5-pyridin-3-ylphenyl)benzo[h]quinazolin-3-ium;2-methyl-3-[2-methyl-4-(trifluoromethyl)phenyl]-8-(trifluoromethyl)benzo[f]quinazolin-2-ium.

Molecular Properties

Compound Name3,8-dimethyl-2-[2-methyl-4-(trifluoromethyl)phenyl]benzo[h]quinazolin-3-ium;2-(4-hexyl-2-methylphenyl)-3-methylbenzo[h]quinazolin-3-ium;3-methyl-2-[2-methyl-5-(2-methylpropyl)phenyl]-4-phenylbenzo[h]quinazolin-3-ium;2-methyl-3-(2-methyl-5-pyridin-3-ylphenyl)benzo[f]quinazolin-2-ium;3-methyl-2-(2-methyl-5-pyridin-3-ylphenyl)benzo[h]quinazolin-3-ium;2-methyl-3-[2-methyl-4-(trifluoromethyl)phenyl]-8-(trifluoromethyl)benzo[f]quinazolin-2-ium
PubChem CID158515142
Molecular FormulaC150H131F9N14+6
Molecular Weight2300.78 g/mol
Exact Mass2299.05
IUPAC Name3,8-dimethyl-2-[2-methyl-4-(trifluoromethyl)phenyl]benzo[h]quinazolin-3-ium;2-(4-hexyl-2-methylphenyl)-3-methylbenzo[h]quinazolin-3-ium;3-methyl-2-[2-methyl-5-(2-methylpropyl)phenyl]-4-phenylbenzo[h]quinazolin-3-ium;2-methyl-3-(2-methyl-5-pyridin-3-ylphenyl)benzo[f]quinazolin-2-ium;3-methyl-2-(2-methyl-5-pyridin-3-ylphenyl)benzo[h]quinazolin-3-ium;2-methyl-3-[2-methyl-4-(trifluoromethyl)phenyl]-8-(trifluoromethyl)benzo[f]quinazolin-2-ium
SMILESCCCCCCc1ccc(-c2nc3c(ccc4ccccc43)c[n+]2C)c(C)c1.Cc1cc(C(F)(F)F)ccc1-c1nc2ccc3cc(C(F)(F)F)ccc3c2c[n+]1C.Cc1ccc(-c2cccnc2)cc1-c1nc2c(ccc3ccccc32)c[n+]1C.Cc1ccc(-c2cccnc2)cc1-c1nc2ccc3ccccc3c2c[n+]1C.Cc1ccc(CC(C)C)cc1-c1nc2c(ccc3ccccc32)c(-c2ccccc2)[n+]1C.Cc1ccc2c(ccc3c[n+](C)c(-c4ccc(C(F)(F)F)cc4C)nc32)c1
InChIInChI=1S/C30H29N2.C26H29N2.2C25H20N3.C22H15F6N2.C22H18F3N2/c1-20(2)18-22-15-14-21(3)27(19-22)30-31-28-25-13-9-8-10-23(25)16-17-26(28)29(32(30)4)24-11-6-5-7-12-24;1-4-5-6-7-10-20-13-16-23(19(2)17-20)26-27-25-22(18-28(26)3)15-14-21-11-8-9-12-24(21)25;1-17-9-10-19(20-7-5-13-26-15-20)14-23(17)25-27-24-21(16-28(25)2)12-11-18-6-3-4-8-22(18)24;1-17-9-10-19(20-7-5-13-26-15-20)14-22(17)25-27-24-12-11-18-6-3-4-8-21(18)23(24)16-28(25)2;1-12-9-14(21(23,24)25)4-6-16(12)20-29-19-8-3-13-10-15(22(26,27)28)5-7-17(13)18(19)11-30(20)2;1-13-4-8-19-15(10-13)5-6-16-12-27(3)21(26-20(16)19)18-9-7-17(11-14(18)2)22(23,24)25/h5-17,19-20H,18H2,1-4H3;8-9,11-18H,4-7,10H2,1-3H3;2*3-16H,1-2H3;3-11H,1-2H3;4-12H,1-3H3/q6*+1
InChIKeyCIWVVMRRWXPJLA-UHFFFAOYSA-N
XLogP35.60
TPSA126.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms173
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002300.78
LogP ≤ 535.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3,8-dimethyl-2-[2-methyl-4-(trifluoromethyl)phenyl]benzo[h]quinazolin-3-ium;2-(4-hexyl-2-methylphenyl)-3-methylbenzo[h]quinazolin-3-ium;3-methyl-2-[2-methyl-5-(2-methylpropyl)phenyl]-4-phenylbenzo[h]quinazolin-3-ium;2-methyl-3-(2-methyl-5-pyridin-3-ylphenyl)benzo[f]quinazolin-2-ium;3-methyl-2-(2-methyl-5-pyridin-3-ylphenyl)benzo[h]quinazolin-3-ium;2-methyl-3-[2-methyl-4-(trifluoromethyl)phenyl]-8-(trifluoromethyl)benzo[f]quinazolin-2-ium with MolForge

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Related Compounds

6-Methyl-N5-(3-(pyrimidin-4-yl)pyridin-2-yl)-N1-(3-(trifluoromethyl)phenyl)isoquinoline-1,5-diamine
CID 16214904
2-((diethylamino)methyl)-N-(4-(trifluoromethyl)phenyl)-7-(3-(trifluoromethyl)pyridin-2-yl)quinazolin-4-amine
CID 22030158
2-(2-(4-methylpiperazin-1-yl)ethyl)-N-(4-(trifluoromethyl)phenyl)-7-(3-(trifluoromethyl)pyridin-2-yl)quinazolin-4-amine
CID 22030491
2-((4-methylpiperazin-1-yl)methyl)-N-(4-(trifluoromethyl)phenyl)-7-(3-(trifluoromethyl)pyridin-2-yl)quinazolin-4-amine
CID 23537063
N-(pyridin-2-ylmethyl)-2-pyrimidin-5-yl-5-[4-(trifluoromethyl)phenyl]quinazolin-4-amine
CID 51030643
5-[4-(dimethylamino)phenyl]-N-(pyridin-2-ylmethyl)-2-pyrimidin-5-ylquinazolin-4-amine
CID 68204921
US10167270, Example 84
CID 124168088
6-fluoro-2-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-(4-methyl-3-pyridinyl)quinazoline-2,5-diamine
CID 164514688
6-methyl-7-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-N-pyrazin-2-ylquinolin-4-amine
CID 155513851
8-methyl-7-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-N-pyrazin-2-ylquinolin-4-amine
CID 155528067
US10167270, Example 17
CID 124168021
N-methyl-2-pyridin-3-yl-N-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]quinazolin-4-amine
CID 124168198

Frequently Asked Questions

What is the IUPAC name of 3,8-dimethyl-2-[2-methyl-4-(trifluoromethyl)phenyl]benzo[h]quinazolin-3-ium;2-(4-hexyl-2-methylphenyl)-3-methylbenzo[h]quinazolin-3-ium;3-methyl-2-[2-methyl-5-(2-methylpropyl)phenyl]-4-phenylbenzo[h]quinazolin-3-ium;2-methyl-3-(2-methyl-5-pyridin-3-ylphenyl)benzo[f]quinazolin-2-ium;3-methyl-2-(2-methyl-5-pyridin-3-ylphenyl)benzo[h]quinazolin-3-ium;2-methyl-3-[2-methyl-4-(trifluoromethyl)phenyl]-8-(trifluoromethyl)benzo[f]quinazolin-2-ium?
The IUPAC name of 3,8-dimethyl-2-[2-methyl-4-(trifluoromethyl)phenyl]benzo[h]quinazolin-3-ium;2-(4-hexyl-2-methylphenyl)-3-methylbenzo[h]quinazolin-3-ium;3-methyl-2-[2-methyl-5-(2-methylpropyl)phenyl]-4-phenylbenzo[h]quinazolin-3-ium;2-methyl-3-(2-methyl-5-pyridin-3-ylphenyl)benzo[f]quinazolin-2-ium;3-methyl-2-(2-methyl-5-pyridin-3-ylphenyl)benzo[h]quinazolin-3-ium;2-methyl-3-[2-methyl-4-(trifluoromethyl)phenyl]-8-(trifluoromethyl)benzo[f]quinazolin-2-ium (CID 158515142) is 3,8-dimethyl-2-[2-methyl-4-(trifluoromethyl)phenyl]benzo[h]quinazolin-3-ium;2-(4-hexyl-2-methylphenyl)-3-methylbenzo[h]quinazolin-3-ium;3-methyl-2-[2-methyl-5-(2-methylpropyl)phenyl]-4-phenylbenzo[h]quinazolin-3-ium;2-methyl-3-(2-methyl-5-pyridin-3-ylphenyl)benzo[f]quinazolin-2-ium;3-methyl-2-(2-methyl-5-pyridin-3-ylphenyl)benzo[h]quinazolin-3-ium;2-methyl-3-[2-methyl-4-(trifluoromethyl)phenyl]-8-(trifluoromethyl)benzo[f]quinazolin-2-ium.
What is the SMILES notation for 3,8-dimethyl-2-[2-methyl-4-(trifluoromethyl)phenyl]benzo[h]quinazolin-3-ium;2-(4-hexyl-2-methylphenyl)-3-methylbenzo[h]quinazolin-3-ium;3-methyl-2-[2-methyl-5-(2-methylpropyl)phenyl]-4-phenylbenzo[h]quinazolin-3-ium;2-methyl-3-(2-methyl-5-pyridin-3-ylphenyl)benzo[f]quinazolin-2-ium;3-methyl-2-(2-methyl-5-pyridin-3-ylphenyl)benzo[h]quinazolin-3-ium;2-methyl-3-[2-methyl-4-(trifluoromethyl)phenyl]-8-(trifluoromethyl)benzo[f]quinazolin-2-ium?
The canonical SMILES for 3,8-dimethyl-2-[2-methyl-4-(trifluoromethyl)phenyl]benzo[h]quinazolin-3-ium;2-(4-hexyl-2-methylphenyl)-3-methylbenzo[h]quinazolin-3-ium;3-methyl-2-[2-methyl-5-(2-methylpropyl)phenyl]-4-phenylbenzo[h]quinazolin-3-ium;2-methyl-3-(2-methyl-5-pyridin-3-ylphenyl)benzo[f]quinazolin-2-ium;3-methyl-2-(2-methyl-5-pyridin-3-ylphenyl)benzo[h]quinazolin-3-ium;2-methyl-3-[2-methyl-4-(trifluoromethyl)phenyl]-8-(trifluoromethyl)benzo[f]quinazolin-2-ium is CCCCCCc1ccc(-c2nc3c(ccc4ccccc43)c[n+]2C)c(C)c1.Cc1cc(C(F)(F)F)ccc1-c1nc2ccc3cc(C(F)(F)F)ccc3c2c[n+]1C.Cc1ccc(-c2cccnc2)cc1-c1nc2c(ccc3ccccc32)c[n+]1C.Cc1ccc(-c2cccnc2)cc1-c1nc2ccc3ccccc3c2c[n+]1C.Cc1ccc(CC(C)C)cc1-c1nc2c(ccc3ccccc32)c(-c2ccccc2)[n+]1C.Cc1ccc2c(ccc3c[n+](C)c(-c4ccc(C(F)(F)F)cc4C)nc32)c1.
What is the InChIKey of 3,8-dimethyl-2-[2-methyl-4-(trifluoromethyl)phenyl]benzo[h]quinazolin-3-ium;2-(4-hexyl-2-methylphenyl)-3-methylbenzo[h]quinazolin-3-ium;3-methyl-2-[2-methyl-5-(2-methylpropyl)phenyl]-4-phenylbenzo[h]quinazolin-3-ium;2-methyl-3-(2-methyl-5-pyridin-3-ylphenyl)benzo[f]quinazolin-2-ium;3-methyl-2-(2-methyl-5-pyridin-3-ylphenyl)benzo[h]quinazolin-3-ium;2-methyl-3-[2-methyl-4-(trifluoromethyl)phenyl]-8-(trifluoromethyl)benzo[f]quinazolin-2-ium?
The InChIKey is CIWVVMRRWXPJLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N2.C26H29N2.2C25H20N3.C22H15F6N2.C22H18F3N2/c1-20(2)18-22-15-14-21(3)27(19-22)30-31-28-25-13-9-8-10-23(25)16-17-26(28)29(32(30)4)24-11-6-5-7-12-24;1-4-5-6-7-10-20-13-16-23(19(2)17-20)26-27-25-22(18-28(26)3)15-14-21-11-8-9-12-24(21)25;1-17-9-10-19(20-7-5-13-26-15-20)14-23(17)25-27-24-21(16-28(25)2)12-11-18-6-3-4-8-22(18)24;1-17-9-10-19(20-7-5-13-26-15-20)14-22(17)25-27-24-12-11-18-6-3-4-8-21(18)23(24)16-28(25)2;1-12-9-14(21(23,24)25)4-6-16(12)20-29-19-8-3-13-10-15(22(26,27)28)5-7-17(13)18(19)11-30(20)2;1-13-4-8-19-15(10-13)5-6-16-12-27(3)21(26-20(16)19)18-9-7-17(11-14(18)2)22(23,24)25/h5-17,19-20H,18H2,1-4H3;8-9,11-18H,4-7,10H2,1-3H3;2*3-16H,1-2H3;3-11H,1-2H3;4-12H,1-3H3/q6*+1.
What are the key properties of 3,8-dimethyl-2-[2-methyl-4-(trifluoromethyl)phenyl]benzo[h]quinazolin-3-ium;2-(4-hexyl-2-methylphenyl)-3-methylbenzo[h]quinazolin-3-ium;3-methyl-2-[2-methyl-5-(2-methylpropyl)phenyl]-4-phenylbenzo[h]quinazolin-3-ium;2-methyl-3-(2-methyl-5-pyridin-3-ylphenyl)benzo[f]quinazolin-2-ium;3-methyl-2-(2-methyl-5-pyridin-3-ylphenyl)benzo[h]quinazolin-3-ium;2-methyl-3-[2-methyl-4-(trifluoromethyl)phenyl]-8-(trifluoromethyl)benzo[f]quinazolin-2-ium?
3,8-dimethyl-2-[2-methyl-4-(trifluoromethyl)phenyl]benzo[h]quinazolin-3-ium;2-(4-hexyl-2-methylphenyl)-3-methylbenzo[h]quinazolin-3-ium;3-methyl-2-[2-methyl-5-(2-methylpropyl)phenyl]-4-phenylbenzo[h]quinazolin-3-ium;2-methyl-3-(2-methyl-5-pyridin-3-ylphenyl)benzo[f]quinazolin-2-ium;3-methyl-2-(2-methyl-5-pyridin-3-ylphenyl)benzo[h]quinazolin-3-ium;2-methyl-3-[2-methyl-4-(trifluoromethyl)phenyl]-8-(trifluoromethyl)benzo[f]quinazolin-2-ium has a molecular weight of 2300.78 g/mol, XLogP of 35.60, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-dimethyl-2-[2-methyl-4-(trifluoromethyl)phenyl]benzo[h]quinazolin-3-ium;2-(4-hexyl-2-methylphenyl)-3-methylbenzo[h]quinazolin-3-ium;3-methyl-2-[2-methyl-5-(2-methylpropyl)phenyl]-4-phenylbenzo[h]quinazolin-3-ium;2-methyl-3-(2-methyl-5-pyridin-3-ylphenyl)benzo[f]quinazolin-2-ium;3-methyl-2-(2-methyl-5-pyridin-3-ylphenyl)benzo[h]quinazolin-3-ium;2-methyl-3-[2-methyl-4-(trifluoromethyl)phenyl]-8-(trifluoromethyl)benzo[f]quinazolin-2-ium is sourced from PubChem (CID 158515142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).