29-[3-(4,6-difluoro-1,3,5-triazin-2-yl)phenyl]-22,22,33,33-tetramethyl-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaene

C45H32F2N4 — CID 140926962

IUPAC29-[3-(4,6-difluoro-1,3,5-triazin-2-yl)phenyl]-22,22,33,33-tetramethyl-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaene
SMILESCC1(C)c2cc3c(cc2-c2cc4c5ccccc5c5ccccc5c4cc21)C(C)(C)c1ccccc1N3c1cccc(-c2nc(F)nc(F)n2)c1
InChIInChI=1S/C45H32F2N4/c1-44(2)35-18-9-10-19-39(35)51(26-13-11-12-25(20-26)41-48-42(46)50-43(47)49-41)40-24-37-34(23-38(40)44)33-21-31-29-16-7-5-14-27(29)28-15-6-8-17-30(28)32(31)22-36(33)45(37,3)4/h5-24H,1-4H3
InChIKeyQTWNKIVTIUIHKW-UHFFFAOYSA-N
MW666.78 g/mol
LogP11.69
Rot. Bonds2

About 29-[3-(4,6-difluoro-1,3,5-triazin-2-yl)phenyl]-22,22,33,33-tetramethyl-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaene

29-[3-(4,6-difluoro-1,3,5-triazin-2-yl)phenyl]-22,22,33,33-tetramethyl-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaene (PubChem CID 140926962) has the molecular formula C45H32F2N4 and a molecular weight of 666.78 g/mol. Its IUPAC name is 29-[3-(4,6-difluoro-1,3,5-triazin-2-yl)phenyl]-22,22,33,33-tetramethyl-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaene.

Molecular Properties

Compound Name29-[3-(4,6-difluoro-1,3,5-triazin-2-yl)phenyl]-22,22,33,33-tetramethyl-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaene
PubChem CID140926962
Molecular FormulaC45H32F2N4
Molecular Weight666.78 g/mol
Exact Mass666.26
IUPAC Name29-[3-(4,6-difluoro-1,3,5-triazin-2-yl)phenyl]-22,22,33,33-tetramethyl-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaene
SMILESCC1(C)c2cc3c(cc2-c2cc4c5ccccc5c5ccccc5c4cc21)C(C)(C)c1ccccc1N3c1cccc(-c2nc(F)nc(F)n2)c1
InChIInChI=1S/C45H32F2N4/c1-44(2)35-18-9-10-19-39(35)51(26-13-11-12-25(20-26)41-48-42(46)50-43(47)49-41)40-24-37-34(23-38(40)44)33-21-31-29-16-7-5-14-27(29)28-15-6-8-17-30(28)32(31)22-36(33)45(37,3)4/h5-24H,1-4H3
InChIKeyQTWNKIVTIUIHKW-UHFFFAOYSA-N
XLogP11.69
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.78
LogP ≤ 511.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 29-[3-(4,6-difluoro-1,3,5-triazin-2-yl)phenyl]-22,22,33,33-tetramethyl-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaene with MolForge

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Related Compounds

10-(4-(4,6-Diphenyl-1,3,5-triazin-2-yl)phenyl)-9,9-dimethyl-9,10-dihydroacridine
CID 118528399
10-(4-(4,6-Diphenyl-1,3,5-triazin-2-yl)phenyl)-10H-spiro(acridine-9,9'-fluorene)
CID 132099800
5-(3-(4,6-Diphenyl-1,3,5-triazin-2-yl)phenyl)-7,7-dimethyl-5,7-dihydroindeno[2,1-b]carbazole
CID 66797894
10-[3-(4,6-Diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-dimethylacridine
CID 71007108
2-(4-(7-(9,9-Dimethylacridin-10(9h)-yl)-9,9-diethyl-9h-fluoren-2-yl)phenyl)-1-phenyl-1h-phenanthro[9,10-d]imidazole
CID 142737536
10-[3-[3-(4,6-Diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-9,9-dimethylacridine
CID 156062187
4-[10-[4-[9-[4-(10-Tert-butylanthracen-9-yl)phenyl]-2,7-bis(2,3,4,5,6-pentafluorophenyl)fluoren-9-yl]phenyl]anthracen-9-yl]-3,5-diphenyl-1,2,4-triazole
CID 57983875
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
9-[2-[4,6-Bis(4-fluorophenyl)-1,3,5-triazin-2-yl]-9,9'-spirobi[fluorene]-2'-yl]carbazole
CID 68205192
9-[2-(4,6-Diphenyl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-2'-yl]-3,6-difluorocarbazole
CID 68205207
9-[2-[4,6-Bis(2-fluorophenyl)-1,3,5-triazin-2-yl]-9,9'-spirobi[fluorene]-2'-yl]carbazole
CID 68340669

Frequently Asked Questions

What is the IUPAC name of 29-[3-(4,6-difluoro-1,3,5-triazin-2-yl)phenyl]-22,22,33,33-tetramethyl-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaene?
The IUPAC name of 29-[3-(4,6-difluoro-1,3,5-triazin-2-yl)phenyl]-22,22,33,33-tetramethyl-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaene (CID 140926962) is 29-[3-(4,6-difluoro-1,3,5-triazin-2-yl)phenyl]-22,22,33,33-tetramethyl-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaene.
What is the SMILES notation for 29-[3-(4,6-difluoro-1,3,5-triazin-2-yl)phenyl]-22,22,33,33-tetramethyl-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaene?
The canonical SMILES for 29-[3-(4,6-difluoro-1,3,5-triazin-2-yl)phenyl]-22,22,33,33-tetramethyl-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaene is CC1(C)c2cc3c(cc2-c2cc4c5ccccc5c5ccccc5c4cc21)C(C)(C)c1ccccc1N3c1cccc(-c2nc(F)nc(F)n2)c1.
What is the InChIKey of 29-[3-(4,6-difluoro-1,3,5-triazin-2-yl)phenyl]-22,22,33,33-tetramethyl-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaene?
The InChIKey is QTWNKIVTIUIHKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H32F2N4/c1-44(2)35-18-9-10-19-39(35)51(26-13-11-12-25(20-26)41-48-42(46)50-43(47)49-41)40-24-37-34(23-38(40)44)33-21-31-29-16-7-5-14-27(29)28-15-6-8-17-30(28)32(31)22-36(33)45(37,3)4/h5-24H,1-4H3.
What are the key properties of 29-[3-(4,6-difluoro-1,3,5-triazin-2-yl)phenyl]-22,22,33,33-tetramethyl-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaene?
29-[3-(4,6-difluoro-1,3,5-triazin-2-yl)phenyl]-22,22,33,33-tetramethyl-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaene has a molecular weight of 666.78 g/mol, XLogP of 11.69, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 29-[3-(4,6-difluoro-1,3,5-triazin-2-yl)phenyl]-22,22,33,33-tetramethyl-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaene is sourced from PubChem (CID 140926962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).