2,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-3,6-bis(9,9-dimethyl-10-phenylacridin-4-yl)pyridine-4-carbonitrile

C76H48F12N6 — CID 137368970

About 2,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-3,6-bis(9,9-dimethyl-10-phenylacridin-4-yl)pyridine-4-carbonitrile

2,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-3,6-bis(9,9-dimethyl-10-phenylacridin-4-yl)pyridine-4-carbonitrile (PubChem CID 137368970) has the molecular formula C76H48F12N6 and a molecular weight of 1273.24 g/mol. Its IUPAC name is 2,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-3,6-bis(9,9-dimethyl-10-phenylacridin-4-yl)pyridine-4-carbonitrile.

Molecular Properties

• Compound Name: 2,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-3,6-bis(9,9-dimethyl-10-phenylacridin-4-yl)pyridine-4-carbonitrile
• PubChem CID: 137368970
• Molecular Formula: C76H48F12N6
• Molecular Weight: 1273.24 g/mol
• Exact Mass: 1272.37
• IUPAC Name: 2,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-3,6-bis(9,9-dimethyl-10-phenylacridin-4-yl)pyridine-4-carbonitrile
• SMILES: CC1(C)c2ccccc2N(c2ccccc2)c2c(-c3nc(-n4c5ccc(C(F)(F)F)cc5c5cc(C(F)(F)F)ccc54)c(-c4cccc5c4N(c4ccccc4)c4ccccc4C5(C)C)c(C#N)c3-n3c4ccc(C(F)(F)F)cc4c4cc(C(F)(F)F)ccc43)cccc21
• InChI: InChI=1S/C76H48F12N6/c1-71(2)55-23-11-13-27-63(55)91(46-17-7-5-8-18-46)67-48(21-15-25-57(67)71)65-54(41-89)69(93-59-33-29-42(73(77,78)79)37-50(59)51-38-43(74(80,81)82)30-34-60(51)93)66(49-22-16-26-58-68(49)92(47-19-9-6-10-20-47)64-28-14-12-24-56(64)72(58,3)4)90-70(65)94-61-35-31-44(75(83,84)85)39-52(61)53-40-45(76(86,87)88)32-36-62(53)94/h5-40H,1-4H3
• InChIKey: LAACOMFIEHHDDM-UHFFFAOYSA-N
• XLogP: 22.77
• TPSA: 53.02 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1273.24
LogP ≤ 5	22.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-3,6-bis(9,9-dimethyl-10-phenylacridin-4-yl)pyridine-4-carbonitrile?

The IUPAC name of 2,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-3,6-bis(9,9-dimethyl-10-phenylacridin-4-yl)pyridine-4-carbonitrile (CID 137368970) is 2,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-3,6-bis(9,9-dimethyl-10-phenylacridin-4-yl)pyridine-4-carbonitrile.

What is the SMILES notation for 2,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-3,6-bis(9,9-dimethyl-10-phenylacridin-4-yl)pyridine-4-carbonitrile?

The canonical SMILES for 2,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-3,6-bis(9,9-dimethyl-10-phenylacridin-4-yl)pyridine-4-carbonitrile is CC1(C)c2ccccc2N(c2ccccc2)c2c(-c3nc(-n4c5ccc(C(F)(F)F)cc5c5cc(C(F)(F)F)ccc54)c(-c4cccc5c4N(c4ccccc4)c4ccccc4C5(C)C)c(C#N)c3-n3c4ccc(C(F)(F)F)cc4c4cc(C(F)(F)F)ccc43)cccc21.

What is the InChIKey of 2,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-3,6-bis(9,9-dimethyl-10-phenylacridin-4-yl)pyridine-4-carbonitrile?

The InChIKey is LAACOMFIEHHDDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H48F12N6/c1-71(2)55-23-11-13-27-63(55)91(46-17-7-5-8-18-46)67-48(21-15-25-57(67)71)65-54(41-89)69(93-59-33-29-42(73(77,78)79)37-50(59)51-38-43(74(80,81)82)30-34-60(51)93)66(49-22-16-26-58-68(49)92(47-19-9-6-10-20-47)64-28-14-12-24-56(64)72(58,3)4)90-70(65)94-61-35-31-44(75(83,84)85)39-52(61)53-40-45(76(86,87)88)32-36-62(53)94/h5-40H,1-4H3.

What are the key properties of 2,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-3,6-bis(9,9-dimethyl-10-phenylacridin-4-yl)pyridine-4-carbonitrile?

2,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-3,6-bis(9,9-dimethyl-10-phenylacridin-4-yl)pyridine-4-carbonitrile has a molecular weight of 1273.24 g/mol, XLogP of 22.77, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-3,6-bis(9,9-dimethyl-10-phenylacridin-4-yl)pyridine-4-carbonitrile is sourced from PubChem (CID 137368970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).