2,5,6,9-tetrakis(4-methylphenyl)-14,15-bis[4-(trifluoromethyl)phenyl]-2,4,7,9,11,18-hexazatetracyclo[8.8.0.03,8.012,17]octadeca-1(18),3,5,7,10,12(17),13,15-octaene

C54H38F6N6 — CID 58462241

IUPAC2,5,6,9-tetrakis(4-methylphenyl)-14,15-bis[4-(trifluoromethyl)phenyl]-2,4,7,9,11,18-hexazatetracyclo[8.8.0.03,8.012,17]octadeca-1(18),3,5,7,10,12(17),13,15-octaene
SMILESCc1ccc(-c2nc3c(nc2-c2ccc(C)cc2)N(c2ccc(C)cc2)c2nc4cc(-c5ccc(C(F)(F)F)cc5)c(-c5ccc(C(F)(F)F)cc5)cc4nc2N3c2ccc(C)cc2)cc1
InChIInChI=1S/C54H38F6N6/c1-31-5-13-37(14-6-31)47-48(38-15-7-32(2)8-16-38)64-52-51(63-47)65(41-25-9-33(3)10-26-41)49-50(66(52)42-27-11-34(4)12-28-42)62-46-30-44(36-19-23-40(24-20-36)54(58,59)60)43(29-45(46)61-49)35-17-21-39(22-18-35)53(55,56)57/h5-30H,1-4H3
InChIKeyDZTGWWSLAGAGCC-UHFFFAOYSA-N
MW884.93 g/mol
LogP15.61
Rot. Bonds6

About 2,5,6,9-tetrakis(4-methylphenyl)-14,15-bis[4-(trifluoromethyl)phenyl]-2,4,7,9,11,18-hexazatetracyclo[8.8.0.03,8.012,17]octadeca-1(18),3,5,7,10,12(17),13,15-octaene

2,5,6,9-tetrakis(4-methylphenyl)-14,15-bis[4-(trifluoromethyl)phenyl]-2,4,7,9,11,18-hexazatetracyclo[8.8.0.03,8.012,17]octadeca-1(18),3,5,7,10,12(17),13,15-octaene (PubChem CID 58462241) has the molecular formula C54H38F6N6 and a molecular weight of 884.93 g/mol. Its IUPAC name is 2,5,6,9-tetrakis(4-methylphenyl)-14,15-bis[4-(trifluoromethyl)phenyl]-2,4,7,9,11,18-hexazatetracyclo[8.8.0.03,8.012,17]octadeca-1(18),3,5,7,10,12(17),13,15-octaene.

Molecular Properties

Compound Name2,5,6,9-tetrakis(4-methylphenyl)-14,15-bis[4-(trifluoromethyl)phenyl]-2,4,7,9,11,18-hexazatetracyclo[8.8.0.03,8.012,17]octadeca-1(18),3,5,7,10,12(17),13,15-octaene
PubChem CID58462241
Molecular FormulaC54H38F6N6
Molecular Weight884.93 g/mol
Exact Mass884.31
IUPAC Name2,5,6,9-tetrakis(4-methylphenyl)-14,15-bis[4-(trifluoromethyl)phenyl]-2,4,7,9,11,18-hexazatetracyclo[8.8.0.03,8.012,17]octadeca-1(18),3,5,7,10,12(17),13,15-octaene
SMILESCc1ccc(-c2nc3c(nc2-c2ccc(C)cc2)N(c2ccc(C)cc2)c2nc4cc(-c5ccc(C(F)(F)F)cc5)c(-c5ccc(C(F)(F)F)cc5)cc4nc2N3c2ccc(C)cc2)cc1
InChIInChI=1S/C54H38F6N6/c1-31-5-13-37(14-6-31)47-48(38-15-7-32(2)8-16-38)64-52-51(63-47)65(41-25-9-33(3)10-26-41)49-50(66(52)42-27-11-34(4)12-28-42)62-46-30-44(36-19-23-40(24-20-36)54(58,59)60)43(29-45(46)61-49)35-17-21-39(22-18-35)53(55,56)57/h5-30H,1-4H3
InChIKeyDZTGWWSLAGAGCC-UHFFFAOYSA-N
XLogP15.61
TPSA58.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500884.93
LogP ≤ 515.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2,5,6,9-tetrakis(4-methylphenyl)-14,15-bis[4-(trifluoromethyl)phenyl]-2,4,7,9,11,18-hexazatetracyclo[8.8.0.03,8.012,17]octadeca-1(18),3,5,7,10,12(17),13,15-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,5,6,9-tetrakis(4-methylphenyl)-14,15-bis[4-(trifluoromethyl)phenyl]-2,4,7,9,11,18-hexazatetracyclo[8.8.0.03,8.012,17]octadeca-1(18),3,5,7,10,12(17),13,15-octaene?
The IUPAC name of 2,5,6,9-tetrakis(4-methylphenyl)-14,15-bis[4-(trifluoromethyl)phenyl]-2,4,7,9,11,18-hexazatetracyclo[8.8.0.03,8.012,17]octadeca-1(18),3,5,7,10,12(17),13,15-octaene (CID 58462241) is 2,5,6,9-tetrakis(4-methylphenyl)-14,15-bis[4-(trifluoromethyl)phenyl]-2,4,7,9,11,18-hexazatetracyclo[8.8.0.03,8.012,17]octadeca-1(18),3,5,7,10,12(17),13,15-octaene.
What is the SMILES notation for 2,5,6,9-tetrakis(4-methylphenyl)-14,15-bis[4-(trifluoromethyl)phenyl]-2,4,7,9,11,18-hexazatetracyclo[8.8.0.03,8.012,17]octadeca-1(18),3,5,7,10,12(17),13,15-octaene?
The canonical SMILES for 2,5,6,9-tetrakis(4-methylphenyl)-14,15-bis[4-(trifluoromethyl)phenyl]-2,4,7,9,11,18-hexazatetracyclo[8.8.0.03,8.012,17]octadeca-1(18),3,5,7,10,12(17),13,15-octaene is Cc1ccc(-c2nc3c(nc2-c2ccc(C)cc2)N(c2ccc(C)cc2)c2nc4cc(-c5ccc(C(F)(F)F)cc5)c(-c5ccc(C(F)(F)F)cc5)cc4nc2N3c2ccc(C)cc2)cc1.
What is the InChIKey of 2,5,6,9-tetrakis(4-methylphenyl)-14,15-bis[4-(trifluoromethyl)phenyl]-2,4,7,9,11,18-hexazatetracyclo[8.8.0.03,8.012,17]octadeca-1(18),3,5,7,10,12(17),13,15-octaene?
The InChIKey is DZTGWWSLAGAGCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H38F6N6/c1-31-5-13-37(14-6-31)47-48(38-15-7-32(2)8-16-38)64-52-51(63-47)65(41-25-9-33(3)10-26-41)49-50(66(52)42-27-11-34(4)12-28-42)62-46-30-44(36-19-23-40(24-20-36)54(58,59)60)43(29-45(46)61-49)35-17-21-39(22-18-35)53(55,56)57/h5-30H,1-4H3.
What are the key properties of 2,5,6,9-tetrakis(4-methylphenyl)-14,15-bis[4-(trifluoromethyl)phenyl]-2,4,7,9,11,18-hexazatetracyclo[8.8.0.03,8.012,17]octadeca-1(18),3,5,7,10,12(17),13,15-octaene?
2,5,6,9-tetrakis(4-methylphenyl)-14,15-bis[4-(trifluoromethyl)phenyl]-2,4,7,9,11,18-hexazatetracyclo[8.8.0.03,8.012,17]octadeca-1(18),3,5,7,10,12(17),13,15-octaene has a molecular weight of 884.93 g/mol, XLogP of 15.61, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,6,9-tetrakis(4-methylphenyl)-14,15-bis[4-(trifluoromethyl)phenyl]-2,4,7,9,11,18-hexazatetracyclo[8.8.0.03,8.012,17]octadeca-1(18),3,5,7,10,12(17),13,15-octaene is sourced from PubChem (CID 58462241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).