1-(4-chlorophenyl)-2-(14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)ethanol;1-(14-chloro-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)-2-phenylpropan-2-ol;1-(4-methoxyphenyl)-2-(14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)ethanol;2-(14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)-1-[4-(trifluoromethyl)phenyl]ethanol

C90H99Cl2F3N12O5 — CID 158898235

About 1-(4-chlorophenyl)-2-(14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)ethanol;1-(14-chloro-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)-2-phenylpropan-2-ol;1-(4-methoxyphenyl)-2-(14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)ethanol;2-(14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)-1-[4-(trifluoromethyl)phenyl]ethanol

1-(4-chlorophenyl)-2-(14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)ethanol;1-(14-chloro-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)-2-phenylpropan-2-ol;1-(4-methoxyphenyl)-2-(14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)ethanol;2-(14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)-1-[4-(trifluoromethyl)phenyl]ethanol (PubChem CID 158898235) has the molecular formula C90H99Cl2F3N12O5 and a molecular weight of 1556.76 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-(14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)ethanol;1-(14-chloro-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)-2-phenylpropan-2-ol;1-(4-methoxyphenyl)-2-(14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)ethanol;2-(14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)-1-[4-(trifluoromethyl)phenyl]ethanol.

Molecular Properties

• Compound Name: 1-(4-chlorophenyl)-2-(14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)ethanol;1-(14-chloro-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)-2-phenylpropan-2-ol;1-(4-methoxyphenyl)-2-(14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)ethanol;2-(14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)-1-[4-(trifluoromethyl)phenyl]ethanol
• PubChem CID: 158898235
• Molecular Formula: C90H99Cl2F3N12O5
• Molecular Weight: 1556.76 g/mol
• Exact Mass: 1554.72
• IUPAC Name: 1-(4-chlorophenyl)-2-(14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)ethanol;1-(14-chloro-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)-2-phenylpropan-2-ol;1-(4-methoxyphenyl)-2-(14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)ethanol;2-(14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)-1-[4-(trifluoromethyl)phenyl]ethanol
• SMILES: CC(O)(Cn1c2c(c3cc(Cl)cnc31)C1CCCN1CC2)c1ccccc1.COc1ccc(C(O)Cn2c3c(c4cc(C)cnc42)C2CCCN2CC3)cc1.Cc1cnc2c(c1)c1c(n2CC(O)c2ccc(C(F)(F)F)cc2)CCN2CCCC12.Cc1cnc2c(c1)c1c(n2CC(O)c2ccc(Cl)cc2)CCN2CCCC12
• InChI: InChI=1S/C23H24F3N3O.C23H27N3O2.2C22H24ClN3O/c1-14-11-17-21-18-3-2-9-28(18)10-8-19(21)29(22(17)27-12-14)13-20(30)15-4-6-16(7-5-15)23(24,25)26;1-15-12-18-22-19-4-3-10-25(19)11-9-20(22)26(23(18)24-13-15)14-21(27)16-5-7-17(28-2)8-6-16;1-14-11-17-21-18-3-2-9-25(18)10-8-19(21)26(22(17)24-12-14)13-20(27)15-4-6-16(23)7-5-15;1-22(27,15-6-3-2-4-7-15)14-26-19-9-11-25-10-5-8-18(25)20(19)17-12-16(23)13-24-21(17)26/h4-7,11-12,18,20,30H,2-3,8-10,13H2,1H3;5-8,12-13,19,21,27H,3-4,9-11,14H2,1-2H3;4-7,11-12,18,20,27H,2-3,8-10,13H2,1H3;2-4,6-7,12-13,18,27H,5,8-11,14H2,1H3
• InChIKey: JFCKZDPGJYSVAB-UHFFFAOYSA-N
• XLogP: 17.29
• TPSA: 174.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1556.76
LogP ≤ 5	17.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-(14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)ethanol;1-(14-chloro-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)-2-phenylpropan-2-ol;1-(4-methoxyphenyl)-2-(14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)ethanol;2-(14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)-1-[4-(trifluoromethyl)phenyl]ethanol?

The IUPAC name of 1-(4-chlorophenyl)-2-(14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)ethanol;1-(14-chloro-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)-2-phenylpropan-2-ol;1-(4-methoxyphenyl)-2-(14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)ethanol;2-(14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)-1-[4-(trifluoromethyl)phenyl]ethanol (CID 158898235) is 1-(4-chlorophenyl)-2-(14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)ethanol;1-(14-chloro-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)-2-phenylpropan-2-ol;1-(4-methoxyphenyl)-2-(14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)ethanol;2-(14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)-1-[4-(trifluoromethyl)phenyl]ethanol.

What is the SMILES notation for 1-(4-chlorophenyl)-2-(14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)ethanol;1-(14-chloro-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)-2-phenylpropan-2-ol;1-(4-methoxyphenyl)-2-(14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)ethanol;2-(14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)-1-[4-(trifluoromethyl)phenyl]ethanol?

The canonical SMILES for 1-(4-chlorophenyl)-2-(14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)ethanol;1-(14-chloro-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)-2-phenylpropan-2-ol;1-(4-methoxyphenyl)-2-(14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)ethanol;2-(14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)-1-[4-(trifluoromethyl)phenyl]ethanol is CC(O)(Cn1c2c(c3cc(Cl)cnc31)C1CCCN1CC2)c1ccccc1.COc1ccc(C(O)Cn2c3c(c4cc(C)cnc42)C2CCCN2CC3)cc1.Cc1cnc2c(c1)c1c(n2CC(O)c2ccc(C(F)(F)F)cc2)CCN2CCCC12.Cc1cnc2c(c1)c1c(n2CC(O)c2ccc(Cl)cc2)CCN2CCCC12.

What is the InChIKey of 1-(4-chlorophenyl)-2-(14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)ethanol;1-(14-chloro-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)-2-phenylpropan-2-ol;1-(4-methoxyphenyl)-2-(14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)ethanol;2-(14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)-1-[4-(trifluoromethyl)phenyl]ethanol?

The InChIKey is JFCKZDPGJYSVAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N3O.C23H27N3O2.2C22H24ClN3O/c1-14-11-17-21-18-3-2-9-28(18)10-8-19(21)29(22(17)27-12-14)13-20(30)15-4-6-16(7-5-15)23(24,25)26;1-15-12-18-22-19-4-3-10-25(19)11-9-20(22)26(23(18)24-13-15)14-21(27)16-5-7-17(28-2)8-6-16;1-14-11-17-21-18-3-2-9-25(18)10-8-19(21)26(22(17)24-12-14)13-20(27)15-4-6-16(23)7-5-15;1-22(27,15-6-3-2-4-7-15)14-26-19-9-11-25-10-5-8-18(25)20(19)17-12-16(23)13-24-21(17)26/h4-7,11-12,18,20,30H,2-3,8-10,13H2,1H3;5-8,12-13,19,21,27H,3-4,9-11,14H2,1-2H3;4-7,11-12,18,20,27H,2-3,8-10,13H2,1H3;2-4,6-7,12-13,18,27H,5,8-11,14H2,1H3.

What are the key properties of 1-(4-chlorophenyl)-2-(14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)ethanol;1-(14-chloro-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)-2-phenylpropan-2-ol;1-(4-methoxyphenyl)-2-(14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)ethanol;2-(14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)-1-[4-(trifluoromethyl)phenyl]ethanol?

1-(4-chlorophenyl)-2-(14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)ethanol;1-(14-chloro-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)-2-phenylpropan-2-ol;1-(4-methoxyphenyl)-2-(14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)ethanol;2-(14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)-1-[4-(trifluoromethyl)phenyl]ethanol has a molecular weight of 1556.76 g/mol, XLogP of 17.29, 13 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chlorophenyl)-2-(14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)ethanol;1-(14-chloro-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)-2-phenylpropan-2-ol;1-(4-methoxyphenyl)-2-(14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)ethanol;2-(14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)-1-[4-(trifluoromethyl)phenyl]ethanol is sourced from PubChem (CID 158898235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).