2,9-bis(4-methylphenyl)-12,13-bis[4-(trifluoromethyl)phenyl]-2,4,7,9,11,14-hexazatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaene-5,6-dicarbonitrile

C38H22F6N8 — CID 88894959

IUPAC2,9-bis(4-methylphenyl)-12,13-bis[4-(trifluoromethyl)phenyl]-2,4,7,9,11,14-hexazatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaene-5,6-dicarbonitrile
SMILESCc1ccc(N2c3nc(C#N)c(C#N)nc3N(c3ccc(C)cc3)c3nc(-c4ccc(C(F)(F)F)cc4)c(-c4ccc(C(F)(F)F)cc4)nc32)cc1
InChIInChI=1S/C38H22F6N8/c1-21-3-15-27(16-4-21)51-33-34(48-30(20-46)29(19-45)47-33)52(28-17-5-22(2)6-18-28)36-35(51)49-31(23-7-11-25(12-8-23)37(39,40)41)32(50-36)24-9-13-26(14-10-24)38(42,43)44/h3-18H,1-2H3
InChIKeyBYFXYTCXEFJRAM-UHFFFAOYSA-N
MW704.64 g/mol
LogP10.25
Rot. Bonds4

About 2,9-bis(4-methylphenyl)-12,13-bis[4-(trifluoromethyl)phenyl]-2,4,7,9,11,14-hexazatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaene-5,6-dicarbonitrile

2,9-bis(4-methylphenyl)-12,13-bis[4-(trifluoromethyl)phenyl]-2,4,7,9,11,14-hexazatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaene-5,6-dicarbonitrile (PubChem CID 88894959) has the molecular formula C38H22F6N8 and a molecular weight of 704.64 g/mol. Its IUPAC name is 2,9-bis(4-methylphenyl)-12,13-bis[4-(trifluoromethyl)phenyl]-2,4,7,9,11,14-hexazatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaene-5,6-dicarbonitrile.

Molecular Properties

Compound Name2,9-bis(4-methylphenyl)-12,13-bis[4-(trifluoromethyl)phenyl]-2,4,7,9,11,14-hexazatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaene-5,6-dicarbonitrile
PubChem CID88894959
Molecular FormulaC38H22F6N8
Molecular Weight704.64 g/mol
Exact Mass704.19
IUPAC Name2,9-bis(4-methylphenyl)-12,13-bis[4-(trifluoromethyl)phenyl]-2,4,7,9,11,14-hexazatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaene-5,6-dicarbonitrile
SMILESCc1ccc(N2c3nc(C#N)c(C#N)nc3N(c3ccc(C)cc3)c3nc(-c4ccc(C(F)(F)F)cc4)c(-c4ccc(C(F)(F)F)cc4)nc32)cc1
InChIInChI=1S/C38H22F6N8/c1-21-3-15-27(16-4-21)51-33-34(48-30(20-46)29(19-45)47-33)52(28-17-5-22(2)6-18-28)36-35(51)49-31(23-7-11-25(12-8-23)37(39,40)41)32(50-36)24-9-13-26(14-10-24)38(42,43)44/h3-18H,1-2H3
InChIKeyBYFXYTCXEFJRAM-UHFFFAOYSA-N
XLogP10.25
TPSA105.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.64
LogP ≤ 510.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2,9-bis(4-methylphenyl)-12,13-bis[4-(trifluoromethyl)phenyl]-2,4,7,9,11,14-hexazatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaene-5,6-dicarbonitrile with MolForge

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Related Compounds

1-methyl-4-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]benzene
CID 59630308
1-methyl-4-(trifluoromethyl)benzene bromide
CID 158317252
N-[4-[9-(4-acetamidophenyl)-5,6,12,13-tetracyano-2,4,7,9,11,14-hexazatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaen-2-yl]phenyl]acetamide
CID 10674257
3-(4-methylphenyl)-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 118614458
5-amino-1-tert-butyl-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile
CID 24902916
2-[(5E)-5-[(2Z)-2-(1-cyanoethylidene)-4-(4-methylphenyl)-1,3-oxazol-5-ylidene]-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-ylidene]propanedinitrile
CID 163567188
5-amino-1-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile
CID 22309951
5,10-dibromo-2,3,7,8-tetrakis[4-(trifluoromethyl)phenyl]pyrazino[2,3-g]quinoxaline
CID 176528078
9-(dicyanomethylidene)-6-[4-(trifluoromethyl)phenyl]indeno[1,2-b]pyrazine-2,3-dicarbonitrile
CID 143691854
1-methyl-4-(trifluoromethyl)benzene;toluene
CID 159876070
1-(2-methylpropyl)-5-[4-(trifluoromethyl)phenyl]triazole-4-carbonitrile
CID 82208762
2-methyl-6-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]pyridine-3-carbonitrile
CID 10806286

Frequently Asked Questions

What is the IUPAC name of 2,9-bis(4-methylphenyl)-12,13-bis[4-(trifluoromethyl)phenyl]-2,4,7,9,11,14-hexazatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaene-5,6-dicarbonitrile?
The IUPAC name of 2,9-bis(4-methylphenyl)-12,13-bis[4-(trifluoromethyl)phenyl]-2,4,7,9,11,14-hexazatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaene-5,6-dicarbonitrile (CID 88894959) is 2,9-bis(4-methylphenyl)-12,13-bis[4-(trifluoromethyl)phenyl]-2,4,7,9,11,14-hexazatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaene-5,6-dicarbonitrile.
What is the SMILES notation for 2,9-bis(4-methylphenyl)-12,13-bis[4-(trifluoromethyl)phenyl]-2,4,7,9,11,14-hexazatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaene-5,6-dicarbonitrile?
The canonical SMILES for 2,9-bis(4-methylphenyl)-12,13-bis[4-(trifluoromethyl)phenyl]-2,4,7,9,11,14-hexazatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaene-5,6-dicarbonitrile is Cc1ccc(N2c3nc(C#N)c(C#N)nc3N(c3ccc(C)cc3)c3nc(-c4ccc(C(F)(F)F)cc4)c(-c4ccc(C(F)(F)F)cc4)nc32)cc1.
What is the InChIKey of 2,9-bis(4-methylphenyl)-12,13-bis[4-(trifluoromethyl)phenyl]-2,4,7,9,11,14-hexazatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaene-5,6-dicarbonitrile?
The InChIKey is BYFXYTCXEFJRAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22F6N8/c1-21-3-15-27(16-4-21)51-33-34(48-30(20-46)29(19-45)47-33)52(28-17-5-22(2)6-18-28)36-35(51)49-31(23-7-11-25(12-8-23)37(39,40)41)32(50-36)24-9-13-26(14-10-24)38(42,43)44/h3-18H,1-2H3.
What are the key properties of 2,9-bis(4-methylphenyl)-12,13-bis[4-(trifluoromethyl)phenyl]-2,4,7,9,11,14-hexazatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaene-5,6-dicarbonitrile?
2,9-bis(4-methylphenyl)-12,13-bis[4-(trifluoromethyl)phenyl]-2,4,7,9,11,14-hexazatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaene-5,6-dicarbonitrile has a molecular weight of 704.64 g/mol, XLogP of 10.25, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-bis(4-methylphenyl)-12,13-bis[4-(trifluoromethyl)phenyl]-2,4,7,9,11,14-hexazatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaene-5,6-dicarbonitrile is sourced from PubChem (CID 88894959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).