11-tert-butyl-5,6-dihydrobenzo[b][1]benzazepine;2-tert-butyl-3,4-dihydro-1H-isoquinoline;4-tert-butyl-7-methoxy-2-phenylquinazoline;1-tert-butyl-3-phenylisoquinoline;2-(4-tert-butylquinolin-2-yl)-1,3-thiazole;methane

C86H99N7OS — CID 159463299

About 11-tert-butyl-5,6-dihydrobenzo[b][1]benzazepine;2-tert-butyl-3,4-dihydro-1H-isoquinoline;4-tert-butyl-7-methoxy-2-phenylquinazoline;1-tert-butyl-3-phenylisoquinoline;2-(4-tert-butylquinolin-2-yl)-1,3-thiazole;methane

11-tert-butyl-5,6-dihydrobenzo[b][1]benzazepine;2-tert-butyl-3,4-dihydro-1H-isoquinoline;4-tert-butyl-7-methoxy-2-phenylquinazoline;1-tert-butyl-3-phenylisoquinoline;2-(4-tert-butylquinolin-2-yl)-1,3-thiazole;methane (PubChem CID 159463299) has the molecular formula C86H99N7OS and a molecular weight of 1278.85 g/mol. Its IUPAC name is 11-tert-butyl-5,6-dihydrobenzo[b][1]benzazepine;2-tert-butyl-3,4-dihydro-1H-isoquinoline;4-tert-butyl-7-methoxy-2-phenylquinazoline;1-tert-butyl-3-phenylisoquinoline;2-(4-tert-butylquinolin-2-yl)-1,3-thiazole;methane.

Molecular Properties

• Compound Name: 11-tert-butyl-5,6-dihydrobenzo[b][1]benzazepine;2-tert-butyl-3,4-dihydro-1H-isoquinoline;4-tert-butyl-7-methoxy-2-phenylquinazoline;1-tert-butyl-3-phenylisoquinoline;2-(4-tert-butylquinolin-2-yl)-1,3-thiazole;methane
• PubChem CID: 159463299
• Molecular Formula: C86H99N7OS
• Molecular Weight: 1278.85 g/mol
• Exact Mass: 1277.76
• IUPAC Name: 11-tert-butyl-5,6-dihydrobenzo[b][1]benzazepine;2-tert-butyl-3,4-dihydro-1H-isoquinoline;4-tert-butyl-7-methoxy-2-phenylquinazoline;1-tert-butyl-3-phenylisoquinoline;2-(4-tert-butylquinolin-2-yl)-1,3-thiazole;methane
• SMILES: C.CC(C)(C)N1CCc2ccccc2C1.CC(C)(C)N1c2ccccc2CCc2ccccc21.CC(C)(C)c1cc(-c2nccs2)nc2ccccc12.CC(C)(C)c1nc(-c2ccccc2)cc2ccccc12.COc1ccc2c(C(C)(C)C)nc(-c3ccccc3)nc2c1
• InChI: InChI=1S/C19H20N2O.C19H19N.C18H21N.C16H16N2S.C13H19N.CH4/c1-19(2,3)17-15-11-10-14(22-4)12-16(15)20-18(21-17)13-8-6-5-7-9-13;1-19(2,3)18-16-12-8-7-11-15(16)13-17(20-18)14-9-5-4-6-10-14;1-18(2,3)19-16-10-6-4-8-14(16)12-13-15-9-5-7-11-17(15)19;1-16(2,3)12-10-14(15-17-8-9-19-15)18-13-7-5-4-6-11(12)13;1-13(2,3)14-9-8-11-6-4-5-7-12(11)10-14;/h5-12H,1-4H3;4-13H,1-3H3;4-11H,12-13H2,1-3H3;4-10H,1-3H3;4-7H,8-10H2,1-3H3;1H4
• InChIKey: LUVYQCIEEYJWTL-UHFFFAOYSA-N
• XLogP: 22.66
• TPSA: 80.16 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1278.85
LogP ≤ 5	22.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 11-tert-butyl-5,6-dihydrobenzo[b][1]benzazepine;2-tert-butyl-3,4-dihydro-1H-isoquinoline;4-tert-butyl-7-methoxy-2-phenylquinazoline;1-tert-butyl-3-phenylisoquinoline;2-(4-tert-butylquinolin-2-yl)-1,3-thiazole;methane?

The IUPAC name of 11-tert-butyl-5,6-dihydrobenzo[b][1]benzazepine;2-tert-butyl-3,4-dihydro-1H-isoquinoline;4-tert-butyl-7-methoxy-2-phenylquinazoline;1-tert-butyl-3-phenylisoquinoline;2-(4-tert-butylquinolin-2-yl)-1,3-thiazole;methane (CID 159463299) is 11-tert-butyl-5,6-dihydrobenzo[b][1]benzazepine;2-tert-butyl-3,4-dihydro-1H-isoquinoline;4-tert-butyl-7-methoxy-2-phenylquinazoline;1-tert-butyl-3-phenylisoquinoline;2-(4-tert-butylquinolin-2-yl)-1,3-thiazole;methane.

What is the SMILES notation for 11-tert-butyl-5,6-dihydrobenzo[b][1]benzazepine;2-tert-butyl-3,4-dihydro-1H-isoquinoline;4-tert-butyl-7-methoxy-2-phenylquinazoline;1-tert-butyl-3-phenylisoquinoline;2-(4-tert-butylquinolin-2-yl)-1,3-thiazole;methane?

The canonical SMILES for 11-tert-butyl-5,6-dihydrobenzo[b][1]benzazepine;2-tert-butyl-3,4-dihydro-1H-isoquinoline;4-tert-butyl-7-methoxy-2-phenylquinazoline;1-tert-butyl-3-phenylisoquinoline;2-(4-tert-butylquinolin-2-yl)-1,3-thiazole;methane is C.CC(C)(C)N1CCc2ccccc2C1.CC(C)(C)N1c2ccccc2CCc2ccccc21.CC(C)(C)c1cc(-c2nccs2)nc2ccccc12.CC(C)(C)c1nc(-c2ccccc2)cc2ccccc12.COc1ccc2c(C(C)(C)C)nc(-c3ccccc3)nc2c1.

What is the InChIKey of 11-tert-butyl-5,6-dihydrobenzo[b][1]benzazepine;2-tert-butyl-3,4-dihydro-1H-isoquinoline;4-tert-butyl-7-methoxy-2-phenylquinazoline;1-tert-butyl-3-phenylisoquinoline;2-(4-tert-butylquinolin-2-yl)-1,3-thiazole;methane?

The InChIKey is LUVYQCIEEYJWTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O.C19H19N.C18H21N.C16H16N2S.C13H19N.CH4/c1-19(2,3)17-15-11-10-14(22-4)12-16(15)20-18(21-17)13-8-6-5-7-9-13;1-19(2,3)18-16-12-8-7-11-15(16)13-17(20-18)14-9-5-4-6-10-14;1-18(2,3)19-16-10-6-4-8-14(16)12-13-15-9-5-7-11-17(15)19;1-16(2,3)12-10-14(15-17-8-9-19-15)18-13-7-5-4-6-11(12)13;1-13(2,3)14-9-8-11-6-4-5-7-12(11)10-14;/h5-12H,1-4H3;4-13H,1-3H3;4-11H,12-13H2,1-3H3;4-10H,1-3H3;4-7H,8-10H2,1-3H3;1H4.

What are the key properties of 11-tert-butyl-5,6-dihydrobenzo[b][1]benzazepine;2-tert-butyl-3,4-dihydro-1H-isoquinoline;4-tert-butyl-7-methoxy-2-phenylquinazoline;1-tert-butyl-3-phenylisoquinoline;2-(4-tert-butylquinolin-2-yl)-1,3-thiazole;methane?

11-tert-butyl-5,6-dihydrobenzo[b][1]benzazepine;2-tert-butyl-3,4-dihydro-1H-isoquinoline;4-tert-butyl-7-methoxy-2-phenylquinazoline;1-tert-butyl-3-phenylisoquinoline;2-(4-tert-butylquinolin-2-yl)-1,3-thiazole;methane has a molecular weight of 1278.85 g/mol, XLogP of 22.66, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-5,6-dihydrobenzo[b][1]benzazepine;2-tert-butyl-3,4-dihydro-1H-isoquinoline;4-tert-butyl-7-methoxy-2-phenylquinazoline;1-tert-butyl-3-phenylisoquinoline;2-(4-tert-butylquinolin-2-yl)-1,3-thiazole;methane is sourced from PubChem (CID 159463299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).