17-(4-methoxyphenyl)-15-methyl-13-phenyl-11,13,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,11,14,16-heptaene

C112H92N12O4 — CID 139063637

IUPAC17-(4-methoxyphenyl)-15-methyl-13-phenyl-11,13,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,11,14,16-heptaene
SMILESCOc1ccc(-c2c3c(nc4c2c(C)nn4-c2ccccc2)CCc2ccccc2-3)cc1.COc1ccc(-c2c3c(nc4c2c(C)nn4-c2ccccc2)CCc2ccccc2-3)cc1.COc1ccc(-c2c3c(nc4c2c(C)nn4-c2ccccc2)CCc2ccccc2-3)cc1.COc1ccc(-c2c3c(nc4c2c(C)nn4-c2ccccc2)CCc2ccccc2-3)cc1
InChIInChI=1S/4C28H23N3O/c4*1-18-25-26(20-12-15-22(32-2)16-13-20)27-23-11-7-6-8-19(23)14-17-24(27)29-28(25)31(30-18)21-9-4-3-5-10-21/h4*3-13,15-16H,14,17H2,1-2H3
InChIKeyCFFWNKYMHILVOX-UHFFFAOYSA-N
MW1670.05 g/mol
LogP24.68
Rot. Bonds12

About 17-(4-methoxyphenyl)-15-methyl-13-phenyl-11,13,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,11,14,16-heptaene

17-(4-methoxyphenyl)-15-methyl-13-phenyl-11,13,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,11,14,16-heptaene (PubChem CID 139063637) has the molecular formula C112H92N12O4 and a molecular weight of 1670.05 g/mol. Its IUPAC name is 17-(4-methoxyphenyl)-15-methyl-13-phenyl-11,13,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,11,14,16-heptaene.

Molecular Properties

Compound Name17-(4-methoxyphenyl)-15-methyl-13-phenyl-11,13,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,11,14,16-heptaene
PubChem CID139063637
Molecular FormulaC112H92N12O4
Molecular Weight1670.05 g/mol
Exact Mass1668.74
IUPAC Name17-(4-methoxyphenyl)-15-methyl-13-phenyl-11,13,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,11,14,16-heptaene
SMILESCOc1ccc(-c2c3c(nc4c2c(C)nn4-c2ccccc2)CCc2ccccc2-3)cc1.COc1ccc(-c2c3c(nc4c2c(C)nn4-c2ccccc2)CCc2ccccc2-3)cc1.COc1ccc(-c2c3c(nc4c2c(C)nn4-c2ccccc2)CCc2ccccc2-3)cc1.COc1ccc(-c2c3c(nc4c2c(C)nn4-c2ccccc2)CCc2ccccc2-3)cc1
InChIInChI=1S/4C28H23N3O/c4*1-18-25-26(20-12-15-22(32-2)16-13-20)27-23-11-7-6-8-19(23)14-17-24(27)29-28(25)31(30-18)21-9-4-3-5-10-21/h4*3-13,15-16H,14,17H2,1-2H3
InChIKeyCFFWNKYMHILVOX-UHFFFAOYSA-N
XLogP24.68
TPSA159.76 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms128
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001670.05
LogP ≤ 524.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Analyze 17-(4-methoxyphenyl)-15-methyl-13-phenyl-11,13,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,11,14,16-heptaene with MolForge

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Related Compounds

8-(6-Methoxyquinolin-2-yl)-6,10-dimethyl-4,12-diphenyl-2,4,5,11,12-pentazatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,10-pentaene
CID 175366202
4-[3,5-Bis[3-(6,9-diphenylcarbazol-3-yl)-6-phenylcarbazol-9-yl]phenyl]-2-[3-(4-methoxyphenyl)phenyl]benzo[h]quinazoline;2-[3,5-bis[3-(6,9-diphenylcarbazol-3-yl)-6-phenylcarbazol-9-yl]phenyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzo[h]quinazoline
CID 157173920
2-[3,5-Bis(2-carbazol-9-ylcarbazol-9-yl)phenyl]-4-(6-tert-butylnaphthalen-2-yl)benzo[h]quinazoline;4-[3,5-bis(2-carbazol-9-ylcarbazol-9-yl)phenyl]-2-(2-fluorophenyl)benzo[h]quinazoline;4-[3,5-bis(2-carbazol-9-ylcarbazol-9-yl)phenyl]-2-[3-(4-methoxyphenyl)phenyl]benzo[h]quinazoline;2-[3,5-bis(2-carbazol-9-ylcarbazol-9-yl)phenyl]-4-[4-[4-(trifluoromethyl)phenyl]phenyl]benzo[h]quinazoline
CID 157492933
6-[4-(1,1-Difluoroethoxy)-3-fluorophenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;6-[4-(1,1-difluoroethoxy)-2-methylphenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;3-(difluoromethyl)-6-(4-phenoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine;6-(4-phenoxyphenyl)-3-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 158361922
4-(3-Carbazol-9-ylcarbazol-9-yl)-2-[4-(3-methoxyphenyl)phenyl]benzo[h]quinazoline;2-[4-(3-methoxyphenyl)phenyl]-4-[4-(9-phenylcarbazol-4-yl)carbazol-9-yl]benzo[h]quinazoline;4-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-2-[7-(trifluoromethyl)naphthalen-2-yl]benzo[h]quinazoline
CID 158604067
4-[3,5-Bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-2-[3-(4-methoxyphenyl)phenyl]benzo[h]quinazoline;2-[3,5-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzo[h]quinazoline
CID 159334119
3-(1,1-Difluoroethyl)-6-[3-(methoxymethyl)-4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-(1-fluoroethyl)-6-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-(1-fluoroethyl)-6-[3-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine;3-(1-fluoroethyl)-6-[2-methyl-4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 160842303
12-(4-Methoxyphenyl)-14-methyl-16-phenyl-2,15,16,18-tetrazatetracyclo[9.7.0.03,9.013,17]octadeca-1,3(9),10,12,14,17-hexaen-10-amine
CID 122377739
11-(4-Methoxyphenyl)-13-methyl-15-phenyl-2,14,15,17-tetrazatetracyclo[8.7.0.03,8.012,16]heptadeca-1,3(8),9,11,13,16-hexaen-9-amine
CID 122377740
17-(4-Methoxyphenyl)-15-methyl-13-phenyl-11,13,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,11,14,16-heptaene
CID 90739361
7-(4-methoxyphenyl)-8-methyl-10-phenyl-6,10-dihydro-5H-benzo[h]pyrazolo[3,4-b]quinoline
CID 91083511
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Frequently Asked Questions

What is the IUPAC name of 17-(4-methoxyphenyl)-15-methyl-13-phenyl-11,13,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,11,14,16-heptaene?
The IUPAC name of 17-(4-methoxyphenyl)-15-methyl-13-phenyl-11,13,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,11,14,16-heptaene (CID 139063637) is 17-(4-methoxyphenyl)-15-methyl-13-phenyl-11,13,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,11,14,16-heptaene.
What is the SMILES notation for 17-(4-methoxyphenyl)-15-methyl-13-phenyl-11,13,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,11,14,16-heptaene?
The canonical SMILES for 17-(4-methoxyphenyl)-15-methyl-13-phenyl-11,13,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,11,14,16-heptaene is COc1ccc(-c2c3c(nc4c2c(C)nn4-c2ccccc2)CCc2ccccc2-3)cc1.COc1ccc(-c2c3c(nc4c2c(C)nn4-c2ccccc2)CCc2ccccc2-3)cc1.COc1ccc(-c2c3c(nc4c2c(C)nn4-c2ccccc2)CCc2ccccc2-3)cc1.COc1ccc(-c2c3c(nc4c2c(C)nn4-c2ccccc2)CCc2ccccc2-3)cc1.
What is the InChIKey of 17-(4-methoxyphenyl)-15-methyl-13-phenyl-11,13,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,11,14,16-heptaene?
The InChIKey is CFFWNKYMHILVOX-UHFFFAOYSA-N. The full InChI is InChI=1S/4C28H23N3O/c4*1-18-25-26(20-12-15-22(32-2)16-13-20)27-23-11-7-6-8-19(23)14-17-24(27)29-28(25)31(30-18)21-9-4-3-5-10-21/h4*3-13,15-16H,14,17H2,1-2H3.
What are the key properties of 17-(4-methoxyphenyl)-15-methyl-13-phenyl-11,13,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,11,14,16-heptaene?
17-(4-methoxyphenyl)-15-methyl-13-phenyl-11,13,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,11,14,16-heptaene has a molecular weight of 1670.05 g/mol, XLogP of 24.68, 12 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(4-methoxyphenyl)-15-methyl-13-phenyl-11,13,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,11,14,16-heptaene is sourced from PubChem (CID 139063637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).