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-methylphenyl)-6-pyridin-2-ylbenzo[f]quinazolin-2-ium;3-methyl-2-(2-methylphenyl)-8-pyridin-2-ylbenzo[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-methyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-8-(trifluoromethyl)benzo[h]quinazolin-3-ium

C200H168F12N20+8 — CID 159155720

About 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-methylphenyl)-6-pyridin-2-ylbenzo[f]quinazolin-2-ium;3-methyl-2-(2-methylphenyl)-8-pyridin-2-ylbenzo[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-methyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-8-(trifluoromethyl)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-methylphenyl)-6-pyridin-2-ylbenzo[f]quinazolin-2-ium;3-methyl-2-(2-methylphenyl)-8-pyridin-2-ylbenzo[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-methyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-8-(trifluoromethyl)benzo[h]quinazolin-3-ium (PubChem CID 159155720) has the molecular formula C200H168F12N20+8 and a molecular weight of 3079.66 g/mol. Its IUPAC name is 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-methylphenyl)-6-pyridin-2-ylbenzo[f]quinazolin-2-ium;3-methyl-2-(2-methylphenyl)-8-pyridin-2-ylbenzo[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-methyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-8-(trifluoromethyl)benzo[h]quinazolin-3-ium.

Molecular Properties

• Compound Name: 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-methylphenyl)-6-pyridin-2-ylbenzo[f]quinazolin-2-ium;3-methyl-2-(2-methylphenyl)-8-pyridin-2-ylbenzo[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-methyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-8-(trifluoromethyl)benzo[h]quinazolin-3-ium
• PubChem CID: 159155720
• Molecular Formula: C200H168F12N20+8
• Molecular Weight: 3079.66 g/mol
• Exact Mass: 3077.35
• IUPAC Name: 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-methylphenyl)-6-pyridin-2-ylbenzo[f]quinazolin-2-ium;3-methyl-2-(2-methylphenyl)-8-pyridin-2-ylbenzo[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-methyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-8-(trifluoromethyl)benzo[h]quinazolin-3-ium
• SMILES: CCCCCCc1ccc(-c2nc3c(ccc4ccccc43)c[n+]2C)c(C)c1.Cc1cc(C(F)(F)F)ccc1-c1nc2c(ccc3cc(C(F)(F)F)ccc32)c[n+]1C.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.Cc1ccccc1-c1nc2c(ccc3cc(-c4ccccn4)ccc32)c[n+]1C.Cc1ccccc1-c1nc2cc(-c3ccccn3)c3ccccc3c2c[n+]1C
• InChI: InChI=1S/C30H29N2.C26H29N2.4C25H20N3.2C22H15F6N2/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;1-17-9-3-4-10-18(17)25-27-24-15-21(23-13-7-8-14-26-23)19-11-5-6-12-20(19)22(24)16-28(25)2;1-17-7-3-4-8-21(17)25-27-24-20(16-28(25)2)11-10-18-15-19(12-13-22(18)24)23-9-5-6-14-26-23;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;1-12-9-15(21(23,24)25)5-7-17(12)20-29-19-14(11-30(20)2)4-3-13-10-16(22(26,27)28)6-8-18(13)19/h5-17,19-20H,18H2,1-4H3;8-9,11-18H,4-7,10H2,1-3H3;4*3-16H,1-2H3;2*3-11H,1-2H3/q8*+1
• InChIKey: RJDFXQMGCOCGSM-UHFFFAOYSA-N
• XLogP: 46.81
• TPSA: 185.72 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 232
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3079.66
LogP ≤ 5	46.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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'}

Frequently Asked Questions

What is the IUPAC name of 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-methylphenyl)-6-pyridin-2-ylbenzo[f]quinazolin-2-ium;3-methyl-2-(2-methylphenyl)-8-pyridin-2-ylbenzo[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-methyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-8-(trifluoromethyl)benzo[h]quinazolin-3-ium?

The IUPAC name of 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-methylphenyl)-6-pyridin-2-ylbenzo[f]quinazolin-2-ium;3-methyl-2-(2-methylphenyl)-8-pyridin-2-ylbenzo[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-methyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-8-(trifluoromethyl)benzo[h]quinazolin-3-ium (CID 159155720) is 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-methylphenyl)-6-pyridin-2-ylbenzo[f]quinazolin-2-ium;3-methyl-2-(2-methylphenyl)-8-pyridin-2-ylbenzo[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-methyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-8-(trifluoromethyl)benzo[h]quinazolin-3-ium.

What is the SMILES notation for 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-methylphenyl)-6-pyridin-2-ylbenzo[f]quinazolin-2-ium;3-methyl-2-(2-methylphenyl)-8-pyridin-2-ylbenzo[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-methyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-8-(trifluoromethyl)benzo[h]quinazolin-3-ium?

The canonical SMILES for 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-methylphenyl)-6-pyridin-2-ylbenzo[f]quinazolin-2-ium;3-methyl-2-(2-methylphenyl)-8-pyridin-2-ylbenzo[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-methyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-8-(trifluoromethyl)benzo[h]quinazolin-3-ium is CCCCCCc1ccc(-c2nc3c(ccc4ccccc43)c[n+]2C)c(C)c1.Cc1cc(C(F)(F)F)ccc1-c1nc2c(ccc3cc(C(F)(F)F)ccc32)c[n+]1C.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.Cc1ccccc1-c1nc2c(ccc3cc(-c4ccccn4)ccc32)c[n+]1C.Cc1ccccc1-c1nc2cc(-c3ccccn3)c3ccccc3c2c[n+]1C.

What is the InChIKey of 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-methylphenyl)-6-pyridin-2-ylbenzo[f]quinazolin-2-ium;3-methyl-2-(2-methylphenyl)-8-pyridin-2-ylbenzo[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-methyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-8-(trifluoromethyl)benzo[h]quinazolin-3-ium?

The InChIKey is RJDFXQMGCOCGSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N2.C26H29N2.4C25H20N3.2C22H15F6N2/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;1-17-9-3-4-10-18(17)25-27-24-15-21(23-13-7-8-14-26-23)19-11-5-6-12-20(19)22(24)16-28(25)2;1-17-7-3-4-8-21(17)25-27-24-20(16-28(25)2)11-10-18-15-19(12-13-22(18)24)23-9-5-6-14-26-23;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;1-12-9-15(21(23,24)25)5-7-17(12)20-29-19-14(11-30(20)2)4-3-13-10-16(22(26,27)28)6-8-18(13)19/h5-17,19-20H,18H2,1-4H3;8-9,11-18H,4-7,10H2,1-3H3;4*3-16H,1-2H3;2*3-11H,1-2H3/q8*+1.

What are the key properties of 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-methylphenyl)-6-pyridin-2-ylbenzo[f]quinazolin-2-ium;3-methyl-2-(2-methylphenyl)-8-pyridin-2-ylbenzo[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-methyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-8-(trifluoromethyl)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-methylphenyl)-6-pyridin-2-ylbenzo[f]quinazolin-2-ium;3-methyl-2-(2-methylphenyl)-8-pyridin-2-ylbenzo[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-methyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-8-(trifluoromethyl)benzo[h]quinazolin-3-ium has a molecular weight of 3079.66 g/mol, XLogP of 46.81, 20 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 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-methylphenyl)-6-pyridin-2-ylbenzo[f]quinazolin-2-ium;3-methyl-2-(2-methylphenyl)-8-pyridin-2-ylbenzo[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-methyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-8-(trifluoromethyl)benzo[h]quinazolin-3-ium is sourced from PubChem (CID 159155720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).