2,4,6-tris(9,9-dimethylacridin-10-yl)-3,5-bis(trifluoromethyl)benzonitrile

C54H42F6N4 — CID 134183428

IUPAC2,4,6-tris(9,9-dimethylacridin-10-yl)-3,5-bis(trifluoromethyl)benzonitrile
SMILESCC1(C)c2ccccc2N(c2c(C#N)c(N3c4ccccc4C(C)(C)c4ccccc43)c(C(F)(F)F)c(N3c4ccccc4C(C)(C)c4ccccc43)c2C(F)(F)F)c2ccccc21
InChIInChI=1S/C54H42F6N4/c1-50(2)33-19-7-13-25-39(33)62(40-26-14-8-20-34(40)50)47-32(31-61)48(63-41-27-15-9-21-35(41)51(3,4)36-22-10-16-28-42(36)63)46(54(58,59)60)49(45(47)53(55,56)57)64-43-29-17-11-23-37(43)52(5,6)38-24-12-18-30-44(38)64/h7-30H,1-6H3
InChIKeyIDZGIZFZHMDLEJ-UHFFFAOYSA-N
MW860.95 g/mol
LogP15.92
Rot. Bonds3

About 2,4,6-tris(9,9-dimethylacridin-10-yl)-3,5-bis(trifluoromethyl)benzonitrile

2,4,6-tris(9,9-dimethylacridin-10-yl)-3,5-bis(trifluoromethyl)benzonitrile (PubChem CID 134183428) has the molecular formula C54H42F6N4 and a molecular weight of 860.95 g/mol. Its IUPAC name is 2,4,6-tris(9,9-dimethylacridin-10-yl)-3,5-bis(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2,4,6-tris(9,9-dimethylacridin-10-yl)-3,5-bis(trifluoromethyl)benzonitrile
PubChem CID134183428
Molecular FormulaC54H42F6N4
Molecular Weight860.95 g/mol
Exact Mass860.33
IUPAC Name2,4,6-tris(9,9-dimethylacridin-10-yl)-3,5-bis(trifluoromethyl)benzonitrile
SMILESCC1(C)c2ccccc2N(c2c(C#N)c(N3c4ccccc4C(C)(C)c4ccccc43)c(C(F)(F)F)c(N3c4ccccc4C(C)(C)c4ccccc43)c2C(F)(F)F)c2ccccc21
InChIInChI=1S/C54H42F6N4/c1-50(2)33-19-7-13-25-39(33)62(40-26-14-8-20-34(40)50)47-32(31-61)48(63-41-27-15-9-21-35(41)51(3,4)36-22-10-16-28-42(36)63)46(54(58,59)60)49(45(47)53(55,56)57)64-43-29-17-11-23-37(43)52(5,6)38-24-12-18-30-44(38)64/h7-30H,1-6H3
InChIKeyIDZGIZFZHMDLEJ-UHFFFAOYSA-N
XLogP15.92
TPSA33.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500860.95
LogP ≤ 515.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-tris(9,9-dimethylacridin-10-yl)-3,5-bis(trifluoromethyl)benzonitrile?
The IUPAC name of 2,4,6-tris(9,9-dimethylacridin-10-yl)-3,5-bis(trifluoromethyl)benzonitrile (CID 134183428) is 2,4,6-tris(9,9-dimethylacridin-10-yl)-3,5-bis(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2,4,6-tris(9,9-dimethylacridin-10-yl)-3,5-bis(trifluoromethyl)benzonitrile?
The canonical SMILES for 2,4,6-tris(9,9-dimethylacridin-10-yl)-3,5-bis(trifluoromethyl)benzonitrile is CC1(C)c2ccccc2N(c2c(C#N)c(N3c4ccccc4C(C)(C)c4ccccc43)c(C(F)(F)F)c(N3c4ccccc4C(C)(C)c4ccccc43)c2C(F)(F)F)c2ccccc21.
What is the InChIKey of 2,4,6-tris(9,9-dimethylacridin-10-yl)-3,5-bis(trifluoromethyl)benzonitrile?
The InChIKey is IDZGIZFZHMDLEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H42F6N4/c1-50(2)33-19-7-13-25-39(33)62(40-26-14-8-20-34(40)50)47-32(31-61)48(63-41-27-15-9-21-35(41)51(3,4)36-22-10-16-28-42(36)63)46(54(58,59)60)49(45(47)53(55,56)57)64-43-29-17-11-23-37(43)52(5,6)38-24-12-18-30-44(38)64/h7-30H,1-6H3.
What are the key properties of 2,4,6-tris(9,9-dimethylacridin-10-yl)-3,5-bis(trifluoromethyl)benzonitrile?
2,4,6-tris(9,9-dimethylacridin-10-yl)-3,5-bis(trifluoromethyl)benzonitrile has a molecular weight of 860.95 g/mol, XLogP of 15.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tris(9,9-dimethylacridin-10-yl)-3,5-bis(trifluoromethyl)benzonitrile is sourced from PubChem (CID 134183428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).