4-[9-[5-[3-(2,4-dicyanophenyl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-2-pyridinyl]carbazol-3-yl]benzene-1,3-dicarbonitrile

C53H28F3N7 — CID 146393836

About 4-[9-[5-[3-(2,4-dicyanophenyl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-2-pyridinyl]carbazol-3-yl]benzene-1,3-dicarbonitrile

4-[9-[5-[3-(2,4-dicyanophenyl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-2-pyridinyl]carbazol-3-yl]benzene-1,3-dicarbonitrile (PubChem CID 146393836) has the molecular formula C53H28F3N7 and a molecular weight of 819.85 g/mol. Its IUPAC name is 4-[9-[5-[3-(2,4-dicyanophenyl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-2-pyridinyl]carbazol-3-yl]benzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 4-[9-[5-[3-(2,4-dicyanophenyl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-2-pyridinyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
• PubChem CID: 146393836
• Molecular Formula: C53H28F3N7
• Molecular Weight: 819.85 g/mol
• Exact Mass: 819.24
• IUPAC Name: 4-[9-[5-[3-(2,4-dicyanophenyl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-2-pyridinyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
• SMILES: Cc1cc(-c2cc(-n3c4ccccc4c4cc(-c5ccc(C#N)cc5C#N)ccc43)ncc2-n2c3ccccc3c3cc(-c4ccc(C#N)cc4C#N)ccc32)cc(C(F)(F)F)c1
• InChI: InChI=1S/C53H28F3N7/c1-31-18-36(22-39(19-31)53(54,55)56)44-25-52(63-48-9-5-3-7-43(48)46-24-35(13-17-50(46)63)41-15-11-33(27-58)21-38(41)29-60)61-30-51(44)62-47-8-4-2-6-42(47)45-23-34(12-16-49(45)62)40-14-10-32(26-57)20-37(40)28-59/h2-25,30H,1H3
• InChIKey: BKNOFMUIRLBRHO-UHFFFAOYSA-N
• XLogP: 13.09
• TPSA: 117.91 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.85
LogP ≤ 5	13.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[9-[5-[3-(2,4-dicyanophenyl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-2-pyridinyl]carbazol-3-yl]benzene-1,3-dicarbonitrile?

The IUPAC name of 4-[9-[5-[3-(2,4-dicyanophenyl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-2-pyridinyl]carbazol-3-yl]benzene-1,3-dicarbonitrile (CID 146393836) is 4-[9-[5-[3-(2,4-dicyanophenyl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-2-pyridinyl]carbazol-3-yl]benzene-1,3-dicarbonitrile.

What is the SMILES notation for 4-[9-[5-[3-(2,4-dicyanophenyl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-2-pyridinyl]carbazol-3-yl]benzene-1,3-dicarbonitrile?

The canonical SMILES for 4-[9-[5-[3-(2,4-dicyanophenyl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-2-pyridinyl]carbazol-3-yl]benzene-1,3-dicarbonitrile is Cc1cc(-c2cc(-n3c4ccccc4c4cc(-c5ccc(C#N)cc5C#N)ccc43)ncc2-n2c3ccccc3c3cc(-c4ccc(C#N)cc4C#N)ccc32)cc(C(F)(F)F)c1.

What is the InChIKey of 4-[9-[5-[3-(2,4-dicyanophenyl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-2-pyridinyl]carbazol-3-yl]benzene-1,3-dicarbonitrile?

The InChIKey is BKNOFMUIRLBRHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H28F3N7/c1-31-18-36(22-39(19-31)53(54,55)56)44-25-52(63-48-9-5-3-7-43(48)46-24-35(13-17-50(46)63)41-15-11-33(27-58)21-38(41)29-60)61-30-51(44)62-47-8-4-2-6-42(47)45-23-34(12-16-49(45)62)40-14-10-32(26-57)20-37(40)28-59/h2-25,30H,1H3.

What are the key properties of 4-[9-[5-[3-(2,4-dicyanophenyl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-2-pyridinyl]carbazol-3-yl]benzene-1,3-dicarbonitrile?

4-[9-[5-[3-(2,4-dicyanophenyl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-2-pyridinyl]carbazol-3-yl]benzene-1,3-dicarbonitrile has a molecular weight of 819.85 g/mol, XLogP of 13.09, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[9-[5-[3-(2,4-dicyanophenyl)carbazol-9-yl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-2-pyridinyl]carbazol-3-yl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 146393836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).