4-[2,5-dimethyl-4-[8-(4-methylphenyl)-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

C42H29F3N6 — CID 58401845

IUPAC4-[2,5-dimethyl-4-[8-(4-methylphenyl)-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
SMILESCc1ccc(-n2c3ncccc3c3cc(-c4cc(C)c(-c5cnc6c(c5)c5cccnc5n6-c5ccc(C(F)(F)F)cc5)cc4C)cnc32)cc1
InChIInChI=1S/C42H29F3N6/c1-24-8-12-30(13-9-24)50-38-32(6-4-16-46-38)36-20-27(22-48-40(36)50)34-18-26(3)35(19-25(34)2)28-21-37-33-7-5-17-47-39(33)51(41(37)49-23-28)31-14-10-29(11-15-31)42(43,44)45/h4-23H,1-3H3
InChIKeyDOHKVNUCFKDUJC-UHFFFAOYSA-N
MW674.73 g/mol
LogP10.74
Rot. Bonds4

About 4-[2,5-dimethyl-4-[8-(4-methylphenyl)-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-methylphenyl)-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 58401845) has the molecular formula C42H29F3N6 and a molecular weight of 674.73 g/mol. Its IUPAC name is 4-[2,5-dimethyl-4-[8-(4-methylphenyl)-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-methylphenyl)-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 CID58401845
Molecular FormulaC42H29F3N6
Molecular Weight674.73 g/mol
Exact Mass674.24
IUPAC Name4-[2,5-dimethyl-4-[8-(4-methylphenyl)-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
SMILESCc1ccc(-n2c3ncccc3c3cc(-c4cc(C)c(-c5cnc6c(c5)c5cccnc5n6-c5ccc(C(F)(F)F)cc5)cc4C)cnc32)cc1
InChIInChI=1S/C42H29F3N6/c1-24-8-12-30(13-9-24)50-38-32(6-4-16-46-38)36-20-27(22-48-40(36)50)34-18-26(3)35(19-25(34)2)28-21-37-33-7-5-17-47-39(33)51(41(37)49-23-28)31-14-10-29(11-15-31)42(43,44)45/h4-23H,1-3H3
InChIKeyDOHKVNUCFKDUJC-UHFFFAOYSA-N
XLogP10.74
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.73
LogP ≤ 510.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[2,5-dimethyl-4-[8-(4-methylphenyl)-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-methylphenyl)-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-methylphenyl)-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 58401845) is 4-[2,5-dimethyl-4-[8-(4-methylphenyl)-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-methylphenyl)-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-methylphenyl)-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 Cc1ccc(-n2c3ncccc3c3cc(-c4cc(C)c(-c5cnc6c(c5)c5cccnc5n6-c5ccc(C(F)(F)F)cc5)cc4C)cnc32)cc1.
What is the InChIKey of 4-[2,5-dimethyl-4-[8-(4-methylphenyl)-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 DOHKVNUCFKDUJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H29F3N6/c1-24-8-12-30(13-9-24)50-38-32(6-4-16-46-38)36-20-27(22-48-40(36)50)34-18-26(3)35(19-25(34)2)28-21-37-33-7-5-17-47-39(33)51(41(37)49-23-28)31-14-10-29(11-15-31)42(43,44)45/h4-23H,1-3H3.
What are the key properties of 4-[2,5-dimethyl-4-[8-(4-methylphenyl)-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-methylphenyl)-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 674.73 g/mol, XLogP of 10.74, 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-methylphenyl)-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 58401845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).