4-tert-butyl-8-[4-[4-(4-tert-butyl-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-3-(trifluoromethyl)phenyl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C41H35F3N6 — CID 67988518

IUPAC4-tert-butyl-8-[4-[4-(4-tert-butyl-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-3-(trifluoromethyl)phenyl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCC(C)(C)c1ccc2c(n1)c1ncccc1n2-c1ccc(-c2ccc(-n3c4cccnc4c4nc(C(C)(C)C)ccc43)cc2C(F)(F)F)cc1
InChIInChI=1S/C41H35F3N6/c1-39(2,3)33-19-17-31-37(47-33)35-29(9-7-21-45-35)49(31)25-13-11-24(12-14-25)27-16-15-26(23-28(27)41(42,43)44)50-30-10-8-22-46-36(30)38-32(50)18-20-34(48-38)40(4,5)6/h7-23H,1-6H3
InChIKeyGDBPMXGYGCRZCT-UHFFFAOYSA-N
MW668.77 g/mol
LogP10.74
Rot. Bonds3

About 4-tert-butyl-8-[4-[4-(4-tert-butyl-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-3-(trifluoromethyl)phenyl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

4-tert-butyl-8-[4-[4-(4-tert-butyl-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-3-(trifluoromethyl)phenyl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 67988518) has the molecular formula C41H35F3N6 and a molecular weight of 668.77 g/mol. Its IUPAC name is 4-tert-butyl-8-[4-[4-(4-tert-butyl-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-3-(trifluoromethyl)phenyl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

Compound Name4-tert-butyl-8-[4-[4-(4-tert-butyl-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-3-(trifluoromethyl)phenyl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID67988518
Molecular FormulaC41H35F3N6
Molecular Weight668.77 g/mol
Exact Mass668.29
IUPAC Name4-tert-butyl-8-[4-[4-(4-tert-butyl-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-3-(trifluoromethyl)phenyl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCC(C)(C)c1ccc2c(n1)c1ncccc1n2-c1ccc(-c2ccc(-n3c4cccnc4c4nc(C(C)(C)C)ccc43)cc2C(F)(F)F)cc1
InChIInChI=1S/C41H35F3N6/c1-39(2,3)33-19-17-31-37(47-33)35-29(9-7-21-45-35)49(31)25-13-11-24(12-14-25)27-16-15-26(23-28(27)41(42,43)44)50-30-10-8-22-46-36(30)38-32(50)18-20-34(48-38)40(4,5)6/h7-23H,1-6H3
InChIKeyGDBPMXGYGCRZCT-UHFFFAOYSA-N
XLogP10.74
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.77
LogP ≤ 510.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-tert-butyl-8-[4-[4-(4-tert-butyl-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-3-(trifluoromethyl)phenyl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-8-[4-[4-(4-tert-butyl-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-3-(trifluoromethyl)phenyl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The IUPAC name of 4-tert-butyl-8-[4-[4-(4-tert-butyl-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-3-(trifluoromethyl)phenyl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 67988518) is 4-tert-butyl-8-[4-[4-(4-tert-butyl-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-3-(trifluoromethyl)phenyl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.
What is the SMILES notation for 4-tert-butyl-8-[4-[4-(4-tert-butyl-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-3-(trifluoromethyl)phenyl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The canonical SMILES for 4-tert-butyl-8-[4-[4-(4-tert-butyl-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-3-(trifluoromethyl)phenyl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is CC(C)(C)c1ccc2c(n1)c1ncccc1n2-c1ccc(-c2ccc(-n3c4cccnc4c4nc(C(C)(C)C)ccc43)cc2C(F)(F)F)cc1.
What is the InChIKey of 4-tert-butyl-8-[4-[4-(4-tert-butyl-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-3-(trifluoromethyl)phenyl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is GDBPMXGYGCRZCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H35F3N6/c1-39(2,3)33-19-17-31-37(47-33)35-29(9-7-21-45-35)49(31)25-13-11-24(12-14-25)27-16-15-26(23-28(27)41(42,43)44)50-30-10-8-22-46-36(30)38-32(50)18-20-34(48-38)40(4,5)6/h7-23H,1-6H3.
What are the key properties of 4-tert-butyl-8-[4-[4-(4-tert-butyl-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-3-(trifluoromethyl)phenyl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
4-tert-butyl-8-[4-[4-(4-tert-butyl-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-3-(trifluoromethyl)phenyl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 668.77 g/mol, XLogP of 10.74, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-8-[4-[4-(4-tert-butyl-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]-3-(trifluoromethyl)phenyl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 67988518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).