9-tert-butyl-11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11-azapentacyclo[8.7.0.02,7.03,16.012,17]heptadeca-1,3,5,7,9,12,14,16-octaene;11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-13-fluoro-11-azapentacyclo[8.7.0.02,7.03,16.012,17]heptadeca-1(10),2(7),3,5,8,12,14,16-octaene;11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-(trifluoromethyl)-11-azapentacyclo[8.7.0.02,7.03,16.012,17]heptadeca-1,3,5,7,9,12,14,16-octaene

C116H72F4N12 — CID 167695044

IUPAC9-tert-butyl-11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11-azapentacyclo[8.7.0.02,7.03,16.012,17]heptadeca-1,3,5,7,9,12,14,16-octaene;11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-13-fluoro-11-azapentacyclo[8.7.0.02,7.03,16.012,17]heptadeca-1(10),2(7),3,5,8,12,14,16-octaene;11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-(trifluoromethyl)-11-azapentacyclo[8.7.0.02,7.03,16.012,17]heptadeca-1,3,5,7,9,12,14,16-octaene
SMILESCC(C)(C)c1cc2cccc3c2c2c4c-3cccc4n(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)c12.FC(F)(F)c1cc2cccc3c2c2c4c-3cccc4n(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)c12.Fc1ccc2c3c4c5c-2cccc5ccc4n(-c2ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc2)c13
InChIInChI=1S/C41H30N4.C38H21F3N4.C37H21FN4/c1-41(2,3)32-24-28-16-10-17-30-31-18-11-19-33-35(31)36(34(28)30)37(32)45(33)29-22-20-27(21-23-29)40-43-38(25-12-6-4-7-13-25)42-39(44-40)26-14-8-5-9-15-26;39-38(40,41)29-21-25-13-7-14-27-28-15-8-16-30-32(28)33(31(25)27)34(29)45(30)26-19-17-24(18-20-26)37-43-35(22-9-3-1-4-10-22)42-36(44-37)23-11-5-2-6-12-23;38-29-20-19-28-27-13-7-12-22-16-21-30-33(31(22)27)32(28)34(29)42(30)26-17-14-25(15-18-26)37-40-35(23-8-3-1-4-9-23)39-36(41-37)24-10-5-2-6-11-24/h4-24H,1-3H3;1-21H;1-21H
InChIKeyXNHBMYAGILLGHZ-UHFFFAOYSA-N
MW1709.93 g/mol
LogP29.77
Rot. Bonds12

About 9-tert-butyl-11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11-azapentacyclo[8.7.0.02,7.03,16.012,17]heptadeca-1,3,5,7,9,12,14,16-octaene;11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-13-fluoro-11-azapentacyclo[8.7.0.02,7.03,16.012,17]heptadeca-1(10),2(7),3,5,8,12,14,16-octaene;11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-(trifluoromethyl)-11-azapentacyclo[8.7.0.02,7.03,16.012,17]heptadeca-1,3,5,7,9,12,14,16-octaene

9-tert-butyl-11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11-azapentacyclo[8.7.0.02,7.03,16.012,17]heptadeca-1,3,5,7,9,12,14,16-octaene;11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-13-fluoro-11-azapentacyclo[8.7.0.02,7.03,16.012,17]heptadeca-1(10),2(7),3,5,8,12,14,16-octaene;11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-(trifluoromethyl)-11-azapentacyclo[8.7.0.02,7.03,16.012,17]heptadeca-1,3,5,7,9,12,14,16-octaene (PubChem CID 167695044) has the molecular formula C116H72F4N12 and a molecular weight of 1709.93 g/mol. Its IUPAC name is 9-tert-butyl-11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11-azapentacyclo[8.7.0.02,7.03,16.012,17]heptadeca-1,3,5,7,9,12,14,16-octaene;11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-13-fluoro-11-azapentacyclo[8.7.0.02,7.03,16.012,17]heptadeca-1(10),2(7),3,5,8,12,14,16-octaene;11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-(trifluoromethyl)-11-azapentacyclo[8.7.0.02,7.03,16.012,17]heptadeca-1,3,5,7,9,12,14,16-octaene.

Molecular Properties

Compound Name9-tert-butyl-11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11-azapentacyclo[8.7.0.02,7.03,16.012,17]heptadeca-1,3,5,7,9,12,14,16-octaene;11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-13-fluoro-11-azapentacyclo[8.7.0.02,7.03,16.012,17]heptadeca-1(10),2(7),3,5,8,12,14,16-octaene;11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-(trifluoromethyl)-11-azapentacyclo[8.7.0.02,7.03,16.012,17]heptadeca-1,3,5,7,9,12,14,16-octaene
PubChem CID167695044
Molecular FormulaC116H72F4N12
Molecular Weight1709.93 g/mol
Exact Mass1708.59
IUPAC Name9-tert-butyl-11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11-azapentacyclo[8.7.0.02,7.03,16.012,17]heptadeca-1,3,5,7,9,12,14,16-octaene;11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-13-fluoro-11-azapentacyclo[8.7.0.02,7.03,16.012,17]heptadeca-1(10),2(7),3,5,8,12,14,16-octaene;11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-(trifluoromethyl)-11-azapentacyclo[8.7.0.02,7.03,16.012,17]heptadeca-1,3,5,7,9,12,14,16-octaene
SMILESCC(C)(C)c1cc2cccc3c2c2c4c-3cccc4n(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)c12.FC(F)(F)c1cc2cccc3c2c2c4c-3cccc4n(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)c12.Fc1ccc2c3c4c5c-2cccc5ccc4n(-c2ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc2)c13
InChIInChI=1S/C41H30N4.C38H21F3N4.C37H21FN4/c1-41(2,3)32-24-28-16-10-17-30-31-18-11-19-33-35(31)36(34(28)30)37(32)45(33)29-22-20-27(21-23-29)40-43-38(25-12-6-4-7-13-25)42-39(44-40)26-14-8-5-9-15-26;39-38(40,41)29-21-25-13-7-14-27-28-15-8-16-30-32(28)33(31(25)27)34(29)45(30)26-19-17-24(18-20-26)37-43-35(22-9-3-1-4-10-22)42-36(44-37)23-11-5-2-6-12-23;38-29-20-19-28-27-13-7-12-22-16-21-30-33(31(22)27)32(28)34(29)42(30)26-17-14-25(15-18-26)37-40-35(23-8-3-1-4-9-23)39-36(41-37)24-10-5-2-6-11-24/h4-24H,1-3H3;1-21H;1-21H
InChIKeyXNHBMYAGILLGHZ-UHFFFAOYSA-N
XLogP29.77
TPSA130.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms132
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001709.93
LogP ≤ 529.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 9-tert-butyl-11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11-azapentacyclo[8.7.0.02,7.03,16.012,17]heptadeca-1,3,5,7,9,12,14,16-octaene;11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-13-fluoro-11-azapentacyclo[8.7.0.02,7.03,16.012,17]heptadeca-1(10),2(7),3,5,8,12,14,16-octaene;11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-(trifluoromethyl)-11-azapentacyclo[8.7.0.02,7.03,16.012,17]heptadeca-1,3,5,7,9,12,14,16-octaene with MolForge

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Related Compounds

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3-[9-(4,6-Diphenyl-1,3,5-triazin-2-yl)fluoren-9-yl]-9-phenylcarbazole
CID 168339976
9-[4-(4,6-Diphenyl-1,3,5-triazin-2-yl)phenyl]-6-fluoro-2-(9-phenylcarbazol-3-yl)carbazole
CID 58511327
5-(4,6-Diphenyl-1,3,5-triazin-2-yl)-2-fluoro-7,7-dimethylindeno[2,1-b]carbazole
CID 66805073
5-(4,6-Diphenyl-1,3,5-triazin-2-yl)-9-fluoro-7,7-dimethylindeno[2,1-b]carbazole
CID 66805083
5-(4,6-Difluoro-1,3,5-triazin-2-yl)-11,11-dimethylindeno[1,2-b]carbazole
CID 67472086
11-[4,6-Bis(4-fluorophenyl)-1,3,5-triazin-2-yl]-12,12-dimethylindeno[2,1-a]carbazole
CID 67472162
11-[4,6-Bis(2-fluorophenyl)-1,3,5-triazin-2-yl]-12,12-dimethylindeno[2,1-a]carbazole
CID 67472164
9-[4-[4-(9,9-Dimethylfluoren-2-yl)-6-phenylpyrimidin-2-yl]phenyl]-3,6-difluorocarbazole
CID 67678128
9-[2-[4,6-Bis(4-fluorophenyl)-1,3,5-triazin-2-yl]-9,9'-spirobi[fluorene]-2'-yl]carbazole
CID 68205192
9-[4-[2'-[4,6-Bis(2-fluorophenyl)-1,3,5-triazin-2-yl]-9,9'-spirobi[fluorene]-2-yl]phenyl]carbazole
CID 68205199
9-[2-[4,6-Bis(4-fluorophenyl)-1,3,5-triazin-2-yl]-9,9'-spirobi[fluorene]-2'-yl]-3,6-difluorocarbazole
CID 68205204

Frequently Asked Questions

What is the IUPAC name of 9-tert-butyl-11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11-azapentacyclo[8.7.0.02,7.03,16.012,17]heptadeca-1,3,5,7,9,12,14,16-octaene;11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-13-fluoro-11-azapentacyclo[8.7.0.02,7.03,16.012,17]heptadeca-1(10),2(7),3,5,8,12,14,16-octaene;11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-(trifluoromethyl)-11-azapentacyclo[8.7.0.02,7.03,16.012,17]heptadeca-1,3,5,7,9,12,14,16-octaene?
The IUPAC name of 9-tert-butyl-11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11-azapentacyclo[8.7.0.02,7.03,16.012,17]heptadeca-1,3,5,7,9,12,14,16-octaene;11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-13-fluoro-11-azapentacyclo[8.7.0.02,7.03,16.012,17]heptadeca-1(10),2(7),3,5,8,12,14,16-octaene;11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-(trifluoromethyl)-11-azapentacyclo[8.7.0.02,7.03,16.012,17]heptadeca-1,3,5,7,9,12,14,16-octaene (CID 167695044) is 9-tert-butyl-11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11-azapentacyclo[8.7.0.02,7.03,16.012,17]heptadeca-1,3,5,7,9,12,14,16-octaene;11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-13-fluoro-11-azapentacyclo[8.7.0.02,7.03,16.012,17]heptadeca-1(10),2(7),3,5,8,12,14,16-octaene;11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-(trifluoromethyl)-11-azapentacyclo[8.7.0.02,7.03,16.012,17]heptadeca-1,3,5,7,9,12,14,16-octaene.
What is the SMILES notation for 9-tert-butyl-11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11-azapentacyclo[8.7.0.02,7.03,16.012,17]heptadeca-1,3,5,7,9,12,14,16-octaene;11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-13-fluoro-11-azapentacyclo[8.7.0.02,7.03,16.012,17]heptadeca-1(10),2(7),3,5,8,12,14,16-octaene;11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-(trifluoromethyl)-11-azapentacyclo[8.7.0.02,7.03,16.012,17]heptadeca-1,3,5,7,9,12,14,16-octaene?
The canonical SMILES for 9-tert-butyl-11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11-azapentacyclo[8.7.0.02,7.03,16.012,17]heptadeca-1,3,5,7,9,12,14,16-octaene;11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-13-fluoro-11-azapentacyclo[8.7.0.02,7.03,16.012,17]heptadeca-1(10),2(7),3,5,8,12,14,16-octaene;11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-(trifluoromethyl)-11-azapentacyclo[8.7.0.02,7.03,16.012,17]heptadeca-1,3,5,7,9,12,14,16-octaene is CC(C)(C)c1cc2cccc3c2c2c4c-3cccc4n(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)c12.FC(F)(F)c1cc2cccc3c2c2c4c-3cccc4n(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)c12.Fc1ccc2c3c4c5c-2cccc5ccc4n(-c2ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc2)c13.
What is the InChIKey of 9-tert-butyl-11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11-azapentacyclo[8.7.0.02,7.03,16.012,17]heptadeca-1,3,5,7,9,12,14,16-octaene;11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-13-fluoro-11-azapentacyclo[8.7.0.02,7.03,16.012,17]heptadeca-1(10),2(7),3,5,8,12,14,16-octaene;11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-(trifluoromethyl)-11-azapentacyclo[8.7.0.02,7.03,16.012,17]heptadeca-1,3,5,7,9,12,14,16-octaene?
The InChIKey is XNHBMYAGILLGHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H30N4.C38H21F3N4.C37H21FN4/c1-41(2,3)32-24-28-16-10-17-30-31-18-11-19-33-35(31)36(34(28)30)37(32)45(33)29-22-20-27(21-23-29)40-43-38(25-12-6-4-7-13-25)42-39(44-40)26-14-8-5-9-15-26;39-38(40,41)29-21-25-13-7-14-27-28-15-8-16-30-32(28)33(31(25)27)34(29)45(30)26-19-17-24(18-20-26)37-43-35(22-9-3-1-4-10-22)42-36(44-37)23-11-5-2-6-12-23;38-29-20-19-28-27-13-7-12-22-16-21-30-33(31(22)27)32(28)34(29)42(30)26-17-14-25(15-18-26)37-40-35(23-8-3-1-4-9-23)39-36(41-37)24-10-5-2-6-11-24/h4-24H,1-3H3;1-21H;1-21H.
What are the key properties of 9-tert-butyl-11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11-azapentacyclo[8.7.0.02,7.03,16.012,17]heptadeca-1,3,5,7,9,12,14,16-octaene;11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-13-fluoro-11-azapentacyclo[8.7.0.02,7.03,16.012,17]heptadeca-1(10),2(7),3,5,8,12,14,16-octaene;11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-(trifluoromethyl)-11-azapentacyclo[8.7.0.02,7.03,16.012,17]heptadeca-1,3,5,7,9,12,14,16-octaene?
9-tert-butyl-11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11-azapentacyclo[8.7.0.02,7.03,16.012,17]heptadeca-1,3,5,7,9,12,14,16-octaene;11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-13-fluoro-11-azapentacyclo[8.7.0.02,7.03,16.012,17]heptadeca-1(10),2(7),3,5,8,12,14,16-octaene;11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-(trifluoromethyl)-11-azapentacyclo[8.7.0.02,7.03,16.012,17]heptadeca-1,3,5,7,9,12,14,16-octaene has a molecular weight of 1709.93 g/mol, XLogP of 29.77, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 9-tert-butyl-11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11-azapentacyclo[8.7.0.02,7.03,16.012,17]heptadeca-1,3,5,7,9,12,14,16-octaene;11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-13-fluoro-11-azapentacyclo[8.7.0.02,7.03,16.012,17]heptadeca-1(10),2(7),3,5,8,12,14,16-octaene;11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-(trifluoromethyl)-11-azapentacyclo[8.7.0.02,7.03,16.012,17]heptadeca-1,3,5,7,9,12,14,16-octaene is sourced from PubChem (CID 167695044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).