2-[4-[2-(3-fluorocarbazol-9-yl)pyrimidin-5-yl]-1-phenyl-3-(2,4,6-tricyanophenyl)dibenzofuran-2-yl]benzene-1,3,5-tricarbonitrile

C52H22FN9O — CID 146563905

About 2-[4-[2-(3-fluorocarbazol-9-yl)pyrimidin-5-yl]-1-phenyl-3-(2,4,6-tricyanophenyl)dibenzofuran-2-yl]benzene-1,3,5-tricarbonitrile

2-[4-[2-(3-fluorocarbazol-9-yl)pyrimidin-5-yl]-1-phenyl-3-(2,4,6-tricyanophenyl)dibenzofuran-2-yl]benzene-1,3,5-tricarbonitrile (PubChem CID 146563905) has the molecular formula C52H22FN9O and a molecular weight of 807.81 g/mol. Its IUPAC name is 2-[4-[2-(3-fluorocarbazol-9-yl)pyrimidin-5-yl]-1-phenyl-3-(2,4,6-tricyanophenyl)dibenzofuran-2-yl]benzene-1,3,5-tricarbonitrile.

Molecular Properties

• Compound Name: 2-[4-[2-(3-fluorocarbazol-9-yl)pyrimidin-5-yl]-1-phenyl-3-(2,4,6-tricyanophenyl)dibenzofuran-2-yl]benzene-1,3,5-tricarbonitrile
• PubChem CID: 146563905
• Molecular Formula: C52H22FN9O
• Molecular Weight: 807.81 g/mol
• Exact Mass: 807.19
• IUPAC Name: 2-[4-[2-(3-fluorocarbazol-9-yl)pyrimidin-5-yl]-1-phenyl-3-(2,4,6-tricyanophenyl)dibenzofuran-2-yl]benzene-1,3,5-tricarbonitrile
• SMILES: N#Cc1cc(C#N)c(-c2c(-c3c(C#N)cc(C#N)cc3C#N)c(-c3ccccc3)c3c(oc4ccccc43)c2-c2cnc(-n3c4ccccc4c4cc(F)ccc43)nc2)c(C#N)c1
• InChI: InChI=1S/C52H22FN9O/c53-37-14-15-42-40(20-37)38-10-4-6-12-41(38)62(42)52-60-27-36(28-61-52)47-50(45-34(25-58)18-30(22-55)19-35(45)26-59)49(44-32(23-56)16-29(21-54)17-33(44)24-57)46(31-8-2-1-3-9-31)48-39-11-5-7-13-43(39)63-51(47)48/h1-20,27-28H
• InChIKey: RHLLCECSAHXDKL-UHFFFAOYSA-N
• XLogP: 11.51
• TPSA: 186.59 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.81
LogP ≤ 5	11.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3-fluorocarbazol-9-yl)pyrimidin-5-yl]-1-phenyl-3-(2,4,6-tricyanophenyl)dibenzofuran-2-yl]benzene-1,3,5-tricarbonitrile?

The IUPAC name of 2-[4-[2-(3-fluorocarbazol-9-yl)pyrimidin-5-yl]-1-phenyl-3-(2,4,6-tricyanophenyl)dibenzofuran-2-yl]benzene-1,3,5-tricarbonitrile (CID 146563905) is 2-[4-[2-(3-fluorocarbazol-9-yl)pyrimidin-5-yl]-1-phenyl-3-(2,4,6-tricyanophenyl)dibenzofuran-2-yl]benzene-1,3,5-tricarbonitrile.

What is the SMILES notation for 2-[4-[2-(3-fluorocarbazol-9-yl)pyrimidin-5-yl]-1-phenyl-3-(2,4,6-tricyanophenyl)dibenzofuran-2-yl]benzene-1,3,5-tricarbonitrile?

The canonical SMILES for 2-[4-[2-(3-fluorocarbazol-9-yl)pyrimidin-5-yl]-1-phenyl-3-(2,4,6-tricyanophenyl)dibenzofuran-2-yl]benzene-1,3,5-tricarbonitrile is N#Cc1cc(C#N)c(-c2c(-c3c(C#N)cc(C#N)cc3C#N)c(-c3ccccc3)c3c(oc4ccccc43)c2-c2cnc(-n3c4ccccc4c4cc(F)ccc43)nc2)c(C#N)c1.

What is the InChIKey of 2-[4-[2-(3-fluorocarbazol-9-yl)pyrimidin-5-yl]-1-phenyl-3-(2,4,6-tricyanophenyl)dibenzofuran-2-yl]benzene-1,3,5-tricarbonitrile?

The InChIKey is RHLLCECSAHXDKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H22FN9O/c53-37-14-15-42-40(20-37)38-10-4-6-12-41(38)62(42)52-60-27-36(28-61-52)47-50(45-34(25-58)18-30(22-55)19-35(45)26-59)49(44-32(23-56)16-29(21-54)17-33(44)24-57)46(31-8-2-1-3-9-31)48-39-11-5-7-13-43(39)63-51(47)48/h1-20,27-28H.

What are the key properties of 2-[4-[2-(3-fluorocarbazol-9-yl)pyrimidin-5-yl]-1-phenyl-3-(2,4,6-tricyanophenyl)dibenzofuran-2-yl]benzene-1,3,5-tricarbonitrile?

2-[4-[2-(3-fluorocarbazol-9-yl)pyrimidin-5-yl]-1-phenyl-3-(2,4,6-tricyanophenyl)dibenzofuran-2-yl]benzene-1,3,5-tricarbonitrile has a molecular weight of 807.81 g/mol, XLogP of 11.51, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-(3-fluorocarbazol-9-yl)pyrimidin-5-yl]-1-phenyl-3-(2,4,6-tricyanophenyl)dibenzofuran-2-yl]benzene-1,3,5-tricarbonitrile is sourced from PubChem (CID 146563905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).