2-chloro-6-methoxy-4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)phenol;9-(3,5-difluoro-4-methylphenyl)-8,12,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaene;9-(3-fluoro-4-methylphenyl)-12-methyl-8,12,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaene;9-(3-fluoro-4-methylphenyl)-8,12,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaene;2-methoxy-4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)phenol;2-methoxy-4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12,15-octaen-9-yl)phenol

C124H94ClF4N21O6 — CID 159251607

About 2-chloro-6-methoxy-4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)phenol;9-(3,5-difluoro-4-methylphenyl)-8,12,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaene;9-(3-fluoro-4-methylphenyl)-12-methyl-8,12,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaene;9-(3-fluoro-4-methylphenyl)-8,12,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaene;2-methoxy-4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)phenol;2-methoxy-4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12,15-octaen-9-yl)phenol

2-chloro-6-methoxy-4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)phenol;9-(3,5-difluoro-4-methylphenyl)-8,12,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaene;9-(3-fluoro-4-methylphenyl)-12-methyl-8,12,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaene;9-(3-fluoro-4-methylphenyl)-8,12,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaene;2-methoxy-4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)phenol;2-methoxy-4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12,15-octaen-9-yl)phenol (PubChem CID 159251607) has the molecular formula C124H94ClF4N21O6 and a molecular weight of 2085.70 g/mol. Its IUPAC name is 2-chloro-6-methoxy-4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)phenol;9-(3,5-difluoro-4-methylphenyl)-8,12,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaene;9-(3-fluoro-4-methylphenyl)-12-methyl-8,12,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaene;9-(3-fluoro-4-methylphenyl)-8,12,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaene;2-methoxy-4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)phenol;2-methoxy-4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12,15-octaen-9-yl)phenol.

Molecular Properties

• Compound Name: 2-chloro-6-methoxy-4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)phenol;9-(3,5-difluoro-4-methylphenyl)-8,12,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaene;9-(3-fluoro-4-methylphenyl)-12-methyl-8,12,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaene;9-(3-fluoro-4-methylphenyl)-8,12,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaene;2-methoxy-4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)phenol;2-methoxy-4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12,15-octaen-9-yl)phenol
• PubChem CID: 159251607
• Molecular Formula: C124H94ClF4N21O6
• Molecular Weight: 2085.70 g/mol
• Exact Mass: 2083.73
• IUPAC Name: 2-chloro-6-methoxy-4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)phenol;9-(3,5-difluoro-4-methylphenyl)-8,12,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaene;9-(3-fluoro-4-methylphenyl)-12-methyl-8,12,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaene;9-(3-fluoro-4-methylphenyl)-8,12,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaene;2-methoxy-4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)phenol;2-methoxy-4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12,15-octaen-9-yl)phenol
• SMILES: COc1cc(-c2nc3ccccc3c3cc[nH]c4ncc2c43)ccc1O.COc1cc(C2Nc3ccccc3-c3ccnc4[nH]cc2c34)cc(Cl)c1O.COc1cc(C2Nc3ccccc3-c3ccnc4[nH]cc2c34)ccc1O.Cc1c(F)cc(C2Nc3ccccc3-c3ncnc4[nH]cc2c34)cc1F.Cc1ccc(C2Nc3ccccc3-c3ncnc4[nH]cc2c34)cc1F.Cc1ccc(C2Nc3ccccc3-c3ncnc4c3c2cn4C)cc1F
• InChI: InChI=1S/C21H16ClN3O2.C21H17FN4.C21H17N3O2.C21H15N3O2.C20H14F2N4.C20H15FN4/c1-27-17-9-11(8-15(22)20(17)26)19-14-10-24-21-18(14)13(6-7-23-21)12-4-2-3-5-16(12)25-19;1-12-7-8-13(9-16(12)22)19-15-10-26(2)21-18(15)20(23-11-24-21)14-5-3-4-6-17(14)25-19;2*1-26-18-10-12(6-7-17(18)25)20-15-11-23-21-19(15)14(8-9-22-21)13-4-2-3-5-16(13)24-20;1-10-14(21)6-11(7-15(10)22)18-13-8-23-20-17(13)19(24-9-25-20)12-4-2-3-5-16(12)26-18;1-11-6-7-12(8-15(11)21)18-14-9-22-20-17(14)19(23-10-24-20)13-4-2-3-5-16(13)25-18/h2-10,19,25-26H,1H3,(H,23,24);3-11,19,25H,1-2H3;2-11,20,24-25H,1H3,(H,22,23);2-11,25H,1H3,(H,22,23);2-9,18,26H,1H3,(H,23,24,25);2-10,18,25H,1H3,(H,22,23,24)
• InChIKey: KVJDZFMKYHNKMM-UHFFFAOYSA-N
• XLogP: 28.13
• TPSA: 361.31 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 22
• Rotatable Bonds: 9
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2085.70
LogP ≤ 5	28.13
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-methoxy-4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)phenol;9-(3,5-difluoro-4-methylphenyl)-8,12,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaene;9-(3-fluoro-4-methylphenyl)-12-methyl-8,12,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaene;9-(3-fluoro-4-methylphenyl)-8,12,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaene;2-methoxy-4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)phenol;2-methoxy-4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12,15-octaen-9-yl)phenol?

The IUPAC name of 2-chloro-6-methoxy-4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)phenol;9-(3,5-difluoro-4-methylphenyl)-8,12,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaene;9-(3-fluoro-4-methylphenyl)-12-methyl-8,12,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaene;9-(3-fluoro-4-methylphenyl)-8,12,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaene;2-methoxy-4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)phenol;2-methoxy-4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12,15-octaen-9-yl)phenol (CID 159251607) is 2-chloro-6-methoxy-4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)phenol;9-(3,5-difluoro-4-methylphenyl)-8,12,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaene;9-(3-fluoro-4-methylphenyl)-12-methyl-8,12,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaene;9-(3-fluoro-4-methylphenyl)-8,12,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaene;2-methoxy-4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)phenol;2-methoxy-4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12,15-octaen-9-yl)phenol.

What is the SMILES notation for 2-chloro-6-methoxy-4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)phenol;9-(3,5-difluoro-4-methylphenyl)-8,12,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaene;9-(3-fluoro-4-methylphenyl)-12-methyl-8,12,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaene;9-(3-fluoro-4-methylphenyl)-8,12,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaene;2-methoxy-4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)phenol;2-methoxy-4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12,15-octaen-9-yl)phenol?

The canonical SMILES for 2-chloro-6-methoxy-4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)phenol;9-(3,5-difluoro-4-methylphenyl)-8,12,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaene;9-(3-fluoro-4-methylphenyl)-12-methyl-8,12,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaene;9-(3-fluoro-4-methylphenyl)-8,12,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaene;2-methoxy-4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)phenol;2-methoxy-4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12,15-octaen-9-yl)phenol is COc1cc(-c2nc3ccccc3c3cc[nH]c4ncc2c43)ccc1O.COc1cc(C2Nc3ccccc3-c3ccnc4[nH]cc2c34)cc(Cl)c1O.COc1cc(C2Nc3ccccc3-c3ccnc4[nH]cc2c34)ccc1O.Cc1c(F)cc(C2Nc3ccccc3-c3ncnc4[nH]cc2c34)cc1F.Cc1ccc(C2Nc3ccccc3-c3ncnc4[nH]cc2c34)cc1F.Cc1ccc(C2Nc3ccccc3-c3ncnc4c3c2cn4C)cc1F.

What is the InChIKey of 2-chloro-6-methoxy-4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)phenol;9-(3,5-difluoro-4-methylphenyl)-8,12,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaene;9-(3-fluoro-4-methylphenyl)-12-methyl-8,12,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaene;9-(3-fluoro-4-methylphenyl)-8,12,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaene;2-methoxy-4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)phenol;2-methoxy-4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12,15-octaen-9-yl)phenol?

The InChIKey is KVJDZFMKYHNKMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O2.C21H17FN4.C21H17N3O2.C21H15N3O2.C20H14F2N4.C20H15FN4/c1-27-17-9-11(8-15(22)20(17)26)19-14-10-24-21-18(14)13(6-7-23-21)12-4-2-3-5-16(12)25-19;1-12-7-8-13(9-16(12)22)19-15-10-26(2)21-18(15)20(23-11-24-21)14-5-3-4-6-17(14)25-19;2*1-26-18-10-12(6-7-17(18)25)20-15-11-23-21-19(15)14(8-9-22-21)13-4-2-3-5-16(13)24-20;1-10-14(21)6-11(7-15(10)22)18-13-8-23-20-17(13)19(24-9-25-20)12-4-2-3-5-16(12)26-18;1-11-6-7-12(8-15(11)21)18-14-9-22-20-17(14)19(23-10-24-20)13-4-2-3-5-16(13)25-18/h2-10,19,25-26H,1H3,(H,23,24);3-11,19,25H,1-2H3;2-11,20,24-25H,1H3,(H,22,23);2-11,25H,1H3,(H,22,23);2-9,18,26H,1H3,(H,23,24,25);2-10,18,25H,1H3,(H,22,23,24).

What are the key properties of 2-chloro-6-methoxy-4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)phenol;9-(3,5-difluoro-4-methylphenyl)-8,12,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaene;9-(3-fluoro-4-methylphenyl)-12-methyl-8,12,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaene;9-(3-fluoro-4-methylphenyl)-8,12,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaene;2-methoxy-4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)phenol;2-methoxy-4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12,15-octaen-9-yl)phenol?

2-chloro-6-methoxy-4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)phenol;9-(3,5-difluoro-4-methylphenyl)-8,12,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaene;9-(3-fluoro-4-methylphenyl)-12-methyl-8,12,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaene;9-(3-fluoro-4-methylphenyl)-8,12,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaene;2-methoxy-4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)phenol;2-methoxy-4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12,15-octaen-9-yl)phenol has a molecular weight of 2085.70 g/mol, XLogP of 28.13, 9 rotatable bonds, 13 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-6-methoxy-4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)phenol;9-(3,5-difluoro-4-methylphenyl)-8,12,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaene;9-(3-fluoro-4-methylphenyl)-12-methyl-8,12,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaene;9-(3-fluoro-4-methylphenyl)-8,12,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaene;2-methoxy-4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)phenol;2-methoxy-4-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12,15-octaen-9-yl)phenol is sourced from PubChem (CID 159251607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).