4-[3-cyano-5-(trifluoromethyl)phenyl]-3,5-bis[2,7-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile

C55H29F3N12 — CID 155427641

About 4-[3-cyano-5-(trifluoromethyl)phenyl]-3,5-bis[2,7-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile

4-[3-cyano-5-(trifluoromethyl)phenyl]-3,5-bis[2,7-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile (PubChem CID 155427641) has the molecular formula C55H29F3N12 and a molecular weight of 914.92 g/mol. Its IUPAC name is 4-[3-cyano-5-(trifluoromethyl)phenyl]-3,5-bis[2,7-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[3-cyano-5-(trifluoromethyl)phenyl]-3,5-bis[2,7-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile
• PubChem CID: 155427641
• Molecular Formula: C55H29F3N12
• Molecular Weight: 914.92 g/mol
• Exact Mass: 914.26
• IUPAC Name: 4-[3-cyano-5-(trifluoromethyl)phenyl]-3,5-bis[2,7-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile
• SMILES: N#Cc1cc(-c2c(-n3c4cc(-c5ncccn5)ccc4c4ccc(-c5ncccn5)cc43)cc(C#N)cc2-n2c3cc(-c4ncccn4)ccc3c3ccc(-c4ncccn4)cc32)cc(C(F)(F)F)c1
• InChI: InChI=1S/C55H29F3N12/c56-55(57,58)39-22-32(30-59)21-38(25-39)50-48(69-44-26-34(51-61-13-1-14-62-51)5-9-40(44)41-10-6-35(27-45(41)69)52-63-15-2-16-64-52)23-33(31-60)24-49(50)70-46-28-36(53-65-17-3-18-66-53)7-11-42(46)43-12-8-37(29-47(43)70)54-67-19-4-20-68-54/h1-29H
• InChIKey: YXXFAWJNZNCYDV-UHFFFAOYSA-N
• XLogP: 12.14
• TPSA: 160.56 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	914.92
LogP ≤ 5	12.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 4-[3-cyano-5-(trifluoromethyl)phenyl]-3,5-bis[2,7-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile?

The IUPAC name of 4-[3-cyano-5-(trifluoromethyl)phenyl]-3,5-bis[2,7-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile (CID 155427641) is 4-[3-cyano-5-(trifluoromethyl)phenyl]-3,5-bis[2,7-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile.

What is the SMILES notation for 4-[3-cyano-5-(trifluoromethyl)phenyl]-3,5-bis[2,7-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile?

The canonical SMILES for 4-[3-cyano-5-(trifluoromethyl)phenyl]-3,5-bis[2,7-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile is N#Cc1cc(-c2c(-n3c4cc(-c5ncccn5)ccc4c4ccc(-c5ncccn5)cc43)cc(C#N)cc2-n2c3cc(-c4ncccn4)ccc3c3ccc(-c4ncccn4)cc32)cc(C(F)(F)F)c1.

What is the InChIKey of 4-[3-cyano-5-(trifluoromethyl)phenyl]-3,5-bis[2,7-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile?

The InChIKey is YXXFAWJNZNCYDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H29F3N12/c56-55(57,58)39-22-32(30-59)21-38(25-39)50-48(69-44-26-34(51-61-13-1-14-62-51)5-9-40(44)41-10-6-35(27-45(41)69)52-63-15-2-16-64-52)23-33(31-60)24-49(50)70-46-28-36(53-65-17-3-18-66-53)7-11-42(46)43-12-8-37(29-47(43)70)54-67-19-4-20-68-54/h1-29H.

What are the key properties of 4-[3-cyano-5-(trifluoromethyl)phenyl]-3,5-bis[2,7-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile?

4-[3-cyano-5-(trifluoromethyl)phenyl]-3,5-bis[2,7-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile has a molecular weight of 914.92 g/mol, XLogP of 12.14, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-cyano-5-(trifluoromethyl)phenyl]-3,5-bis[2,7-di(pyrimidin-2-yl)carbazol-9-yl]benzonitrile is sourced from PubChem (CID 155427641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).