20,20-dimethyl-3-(2,3,4,5,6-pentafluorophenyl)-3,8-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene

C26H15F5N2 — CID 89211852

IUPAC20,20-dimethyl-3-(2,3,4,5,6-pentafluorophenyl)-3,8-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene
SMILESCC1(C)c2ccccc2-c2ccc3c4ncccc4n(-c4c(F)c(F)c(F)c(F)c4F)c3c21
InChIInChI=1S/C26H15F5N2/c1-26(2)15-7-4-3-6-12(15)13-9-10-14-23-16(8-5-11-32-23)33(24(14)17(13)26)25-21(30)19(28)18(27)20(29)22(25)31/h3-11H,1-2H3
InChIKeyWAPYNOHGTUSTND-UHFFFAOYSA-N
MW450.41 g/mol
LogP7.18
Rot. Bonds1

About 20,20-dimethyl-3-(2,3,4,5,6-pentafluorophenyl)-3,8-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene

20,20-dimethyl-3-(2,3,4,5,6-pentafluorophenyl)-3,8-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene (PubChem CID 89211852) has the molecular formula C26H15F5N2 and a molecular weight of 450.41 g/mol. Its IUPAC name is 20,20-dimethyl-3-(2,3,4,5,6-pentafluorophenyl)-3,8-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene.

Molecular Properties

Compound Name20,20-dimethyl-3-(2,3,4,5,6-pentafluorophenyl)-3,8-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene
PubChem CID89211852
Molecular FormulaC26H15F5N2
Molecular Weight450.41 g/mol
Exact Mass450.12
IUPAC Name20,20-dimethyl-3-(2,3,4,5,6-pentafluorophenyl)-3,8-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene
SMILESCC1(C)c2ccccc2-c2ccc3c4ncccc4n(-c4c(F)c(F)c(F)c(F)c4F)c3c21
InChIInChI=1S/C26H15F5N2/c1-26(2)15-7-4-3-6-12(15)13-9-10-14-23-16(8-5-11-32-23)33(24(14)17(13)26)25-21(30)19(28)18(27)20(29)22(25)31/h3-11H,1-2H3
InChIKeyWAPYNOHGTUSTND-UHFFFAOYSA-N
XLogP7.18
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.41
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 20,20-dimethyl-3-(2,3,4,5,6-pentafluorophenyl)-3,8-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene with MolForge

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Related Compounds

20,20-dimethyl-3-(3-pyridin-2-ylphenyl)-3,8-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene
CID 71037148
3-(4-dibenzofuran-4-ylphenyl)-20,20-dimethyl-3,8-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene
CID 71037140
12,12-dimethyl-11-pyrimidin-2-ylindeno[2,1-a]carbazole
CID 118502203
5-(9,9-dimethyl-7-pyrido[3,2-b]indol-5-ylfluoren-2-yl)pyrido[3,2-b]indole
CID 135131175
2-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)benzene-1,3-dicarbonitrile
CID 145009902
23,23-dimethyl-3-pyridin-2-yl-3-azahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4,6,8,11,14,16(24),17,19,21-undecaene
CID 118545787
11-(4,6-diphenylpyrimidin-2-yl)-12-(4,6-diphenyl-1,3,5-triazin-2-yl)indolo[2,3-a]carbazole;11-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-12,12-dimethylindeno[2,1-a]carbazole;5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12,12-dimethylindeno[1,2-c]carbazole;20-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-phenyl-9,15,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene
CID 159253282
12,12-dimethyl-11-(1-phenylbenzimidazol-5-yl)indeno[2,1-a]carbazole
CID 118502264
4,5,6-tri(carbazol-9-yl)-2-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)benzene-1,3-dicarbonitrile
CID 146325148
11-[3-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]-12,12-dimethylindeno[2,1-a]carbazole
CID 130181306
24-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,3-dimethyl-17,20,24-triazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14,16,18,20,22-undecaene
CID 122524021
11-(4-fluoranthen-3-ylnaphthalen-1-yl)-12,12-dimethylindeno[2,1-a]carbazole
CID 118580626

Frequently Asked Questions

What is the IUPAC name of 20,20-dimethyl-3-(2,3,4,5,6-pentafluorophenyl)-3,8-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene?
The IUPAC name of 20,20-dimethyl-3-(2,3,4,5,6-pentafluorophenyl)-3,8-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene (CID 89211852) is 20,20-dimethyl-3-(2,3,4,5,6-pentafluorophenyl)-3,8-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene.
What is the SMILES notation for 20,20-dimethyl-3-(2,3,4,5,6-pentafluorophenyl)-3,8-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene?
The canonical SMILES for 20,20-dimethyl-3-(2,3,4,5,6-pentafluorophenyl)-3,8-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene is CC1(C)c2ccccc2-c2ccc3c4ncccc4n(-c4c(F)c(F)c(F)c(F)c4F)c3c21.
What is the InChIKey of 20,20-dimethyl-3-(2,3,4,5,6-pentafluorophenyl)-3,8-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene?
The InChIKey is WAPYNOHGTUSTND-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15F5N2/c1-26(2)15-7-4-3-6-12(15)13-9-10-14-23-16(8-5-11-32-23)33(24(14)17(13)26)25-21(30)19(28)18(27)20(29)22(25)31/h3-11H,1-2H3.
What are the key properties of 20,20-dimethyl-3-(2,3,4,5,6-pentafluorophenyl)-3,8-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene?
20,20-dimethyl-3-(2,3,4,5,6-pentafluorophenyl)-3,8-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene has a molecular weight of 450.41 g/mol, XLogP of 7.18, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 20,20-dimethyl-3-(2,3,4,5,6-pentafluorophenyl)-3,8-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene is sourced from PubChem (CID 89211852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).