12-[5-([1]benzofuro[3,2-a]carbazol-12-yl)-4-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]-[1]benzofuro[3,2-a]carbazole

C49H25F6N3O2 — CID 146394111

About 12-[5-([1]benzofuro[3,2-a]carbazol-12-yl)-4-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]-[1]benzofuro[3,2-a]carbazole

12-[5-([1]benzofuro[3,2-a]carbazol-12-yl)-4-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]-[1]benzofuro[3,2-a]carbazole (PubChem CID 146394111) has the molecular formula C49H25F6N3O2 and a molecular weight of 801.75 g/mol. Its IUPAC name is 12-[5-([1]benzofuro[3,2-a]carbazol-12-yl)-4-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]-[1]benzofuro[3,2-a]carbazole.

Molecular Properties

• Compound Name: 12-[5-([1]benzofuro[3,2-a]carbazol-12-yl)-4-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]-[1]benzofuro[3,2-a]carbazole
• PubChem CID: 146394111
• Molecular Formula: C49H25F6N3O2
• Molecular Weight: 801.75 g/mol
• Exact Mass: 801.19
• IUPAC Name: 12-[5-([1]benzofuro[3,2-a]carbazol-12-yl)-4-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]-[1]benzofuro[3,2-a]carbazole
• SMILES: FC(F)(F)c1cc(-c2cc(-n3c4ccccc4c4ccc5oc6ccccc6c5c43)ncc2-n2c3ccccc3c3ccc4oc5ccccc5c4c32)cc(C(F)(F)F)c1
• InChI: InChI=1S/C49H25F6N3O2/c50-48(51,52)27-21-26(22-28(23-27)49(53,54)55)35-24-43(58-37-14-6-2-10-30(37)32-18-20-42-45(47(32)58)34-12-4-8-16-40(34)60-42)56-25-38(35)57-36-13-5-1-9-29(36)31-17-19-41-44(46(31)57)33-11-3-7-15-39(33)59-41/h1-25H
• InChIKey: MPFMZVFXJFKPJF-UHFFFAOYSA-N
• XLogP: 14.78
• TPSA: 49.03 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.75
LogP ≤ 5	14.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 12-[5-([1]benzofuro[3,2-a]carbazol-12-yl)-4-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]-[1]benzofuro[3,2-a]carbazole?

The IUPAC name of 12-[5-([1]benzofuro[3,2-a]carbazol-12-yl)-4-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]-[1]benzofuro[3,2-a]carbazole (CID 146394111) is 12-[5-([1]benzofuro[3,2-a]carbazol-12-yl)-4-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]-[1]benzofuro[3,2-a]carbazole.

What is the SMILES notation for 12-[5-([1]benzofuro[3,2-a]carbazol-12-yl)-4-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]-[1]benzofuro[3,2-a]carbazole?

The canonical SMILES for 12-[5-([1]benzofuro[3,2-a]carbazol-12-yl)-4-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]-[1]benzofuro[3,2-a]carbazole is FC(F)(F)c1cc(-c2cc(-n3c4ccccc4c4ccc5oc6ccccc6c5c43)ncc2-n2c3ccccc3c3ccc4oc5ccccc5c4c32)cc(C(F)(F)F)c1.

What is the InChIKey of 12-[5-([1]benzofuro[3,2-a]carbazol-12-yl)-4-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]-[1]benzofuro[3,2-a]carbazole?

The InChIKey is MPFMZVFXJFKPJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H25F6N3O2/c50-48(51,52)27-21-26(22-28(23-27)49(53,54)55)35-24-43(58-37-14-6-2-10-30(37)32-18-20-42-45(47(32)58)34-12-4-8-16-40(34)60-42)56-25-38(35)57-36-13-5-1-9-29(36)31-17-19-41-44(46(31)57)33-11-3-7-15-39(33)59-41/h1-25H.

What are the key properties of 12-[5-([1]benzofuro[3,2-a]carbazol-12-yl)-4-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]-[1]benzofuro[3,2-a]carbazole?

12-[5-([1]benzofuro[3,2-a]carbazol-12-yl)-4-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]-[1]benzofuro[3,2-a]carbazole has a molecular weight of 801.75 g/mol, XLogP of 14.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[5-([1]benzofuro[3,2-a]carbazol-12-yl)-4-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]-[1]benzofuro[3,2-a]carbazole is sourced from PubChem (CID 146394111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).