4-[2,5-dimethyl-4-[8-[4-(trifluoromethyl)phenyl]-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]phenyl]-8-[4-(trifluoromethyl)phenyl]-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C42H26F6N6 — CID 59344196

IUPAC4-[2,5-dimethyl-4-[8-[4-(trifluoromethyl)phenyl]-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]phenyl]-8-[4-(trifluoromethyl)phenyl]-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCc1cc(-c2cnc3c(c2)c2cccnc2n3-c2ccc(C(F)(F)F)cc2)c(C)cc1-c1cnc2c(c1)c1cccnc1n2-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C42H26F6N6/c1-23-17-34(26-20-36-32-6-4-16-50-38(32)54(40(36)52-22-26)30-13-9-28(10-14-30)42(46,47)48)24(2)18-33(23)25-19-35-31-5-3-15-49-37(31)53(39(35)51-21-25)29-11-7-27(8-12-29)41(43,44)45/h3-22H,1-2H3
InChIKeyALNHLPQVOSPPHM-UHFFFAOYSA-N
MW728.70 g/mol
LogP11.45
Rot. Bonds4

About 4-[2,5-dimethyl-4-[8-[4-(trifluoromethyl)phenyl]-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]phenyl]-8-[4-(trifluoromethyl)phenyl]-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

4-[2,5-dimethyl-4-[8-[4-(trifluoromethyl)phenyl]-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]phenyl]-8-[4-(trifluoromethyl)phenyl]-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 59344196) has the molecular formula C42H26F6N6 and a molecular weight of 728.70 g/mol. Its IUPAC name is 4-[2,5-dimethyl-4-[8-[4-(trifluoromethyl)phenyl]-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]phenyl]-8-[4-(trifluoromethyl)phenyl]-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

Compound Name4-[2,5-dimethyl-4-[8-[4-(trifluoromethyl)phenyl]-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]phenyl]-8-[4-(trifluoromethyl)phenyl]-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID59344196
Molecular FormulaC42H26F6N6
Molecular Weight728.70 g/mol
Exact Mass728.21
IUPAC Name4-[2,5-dimethyl-4-[8-[4-(trifluoromethyl)phenyl]-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]phenyl]-8-[4-(trifluoromethyl)phenyl]-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCc1cc(-c2cnc3c(c2)c2cccnc2n3-c2ccc(C(F)(F)F)cc2)c(C)cc1-c1cnc2c(c1)c1cccnc1n2-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C42H26F6N6/c1-23-17-34(26-20-36-32-6-4-16-50-38(32)54(40(36)52-22-26)30-13-9-28(10-14-30)42(46,47)48)24(2)18-33(23)25-19-35-31-5-3-15-49-37(31)53(39(35)51-21-25)29-11-7-27(8-12-29)41(43,44)45/h3-22H,1-2H3
InChIKeyALNHLPQVOSPPHM-UHFFFAOYSA-N
XLogP11.45
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.70
LogP ≤ 511.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[2,5-dimethyl-4-[8-[4-(trifluoromethyl)phenyl]-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]phenyl]-8-[4-(trifluoromethyl)phenyl]-6,8,10-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-[2,5-dimethyl-4-[8-[4-(trifluoromethyl)phenyl]-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]phenyl]-8-[4-(trifluoromethyl)phenyl]-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The IUPAC name of 4-[2,5-dimethyl-4-[8-[4-(trifluoromethyl)phenyl]-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]phenyl]-8-[4-(trifluoromethyl)phenyl]-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 59344196) is 4-[2,5-dimethyl-4-[8-[4-(trifluoromethyl)phenyl]-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]phenyl]-8-[4-(trifluoromethyl)phenyl]-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.
What is the SMILES notation for 4-[2,5-dimethyl-4-[8-[4-(trifluoromethyl)phenyl]-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]phenyl]-8-[4-(trifluoromethyl)phenyl]-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The canonical SMILES for 4-[2,5-dimethyl-4-[8-[4-(trifluoromethyl)phenyl]-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]phenyl]-8-[4-(trifluoromethyl)phenyl]-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is Cc1cc(-c2cnc3c(c2)c2cccnc2n3-c2ccc(C(F)(F)F)cc2)c(C)cc1-c1cnc2c(c1)c1cccnc1n2-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-[2,5-dimethyl-4-[8-[4-(trifluoromethyl)phenyl]-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]phenyl]-8-[4-(trifluoromethyl)phenyl]-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is ALNHLPQVOSPPHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26F6N6/c1-23-17-34(26-20-36-32-6-4-16-50-38(32)54(40(36)52-22-26)30-13-9-28(10-14-30)42(46,47)48)24(2)18-33(23)25-19-35-31-5-3-15-49-37(31)53(39(35)51-21-25)29-11-7-27(8-12-29)41(43,44)45/h3-22H,1-2H3.
What are the key properties of 4-[2,5-dimethyl-4-[8-[4-(trifluoromethyl)phenyl]-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]phenyl]-8-[4-(trifluoromethyl)phenyl]-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
4-[2,5-dimethyl-4-[8-[4-(trifluoromethyl)phenyl]-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]phenyl]-8-[4-(trifluoromethyl)phenyl]-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 728.70 g/mol, XLogP of 11.45, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,5-dimethyl-4-[8-[4-(trifluoromethyl)phenyl]-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl]phenyl]-8-[4-(trifluoromethyl)phenyl]-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 59344196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).