1,3-bis[2,6-bis(trifluoromethyl)-4-pyridinyl]-5,7-bis[2-methyl-6-(trifluoromethyl)-4-pyridinyl]pyrrolo[3,4-f]isoindole

C38H16F18N6 — CID 174243387

About 1,3-bis[2,6-bis(trifluoromethyl)-4-pyridinyl]-5,7-bis[2-methyl-6-(trifluoromethyl)-4-pyridinyl]pyrrolo[3,4-f]isoindole

1,3-bis[2,6-bis(trifluoromethyl)-4-pyridinyl]-5,7-bis[2-methyl-6-(trifluoromethyl)-4-pyridinyl]pyrrolo[3,4-f]isoindole (PubChem CID 174243387) has the molecular formula C38H16F18N6 and a molecular weight of 898.55 g/mol. Its IUPAC name is 1,3-bis[2,6-bis(trifluoromethyl)-4-pyridinyl]-5,7-bis[2-methyl-6-(trifluoromethyl)-4-pyridinyl]pyrrolo[3,4-f]isoindole.

Molecular Properties

• Compound Name: 1,3-bis[2,6-bis(trifluoromethyl)-4-pyridinyl]-5,7-bis[2-methyl-6-(trifluoromethyl)-4-pyridinyl]pyrrolo[3,4-f]isoindole
• PubChem CID: 174243387
• Molecular Formula: C38H16F18N6
• Molecular Weight: 898.55 g/mol
• Exact Mass: 898.11
• IUPAC Name: 1,3-bis[2,6-bis(trifluoromethyl)-4-pyridinyl]-5,7-bis[2-methyl-6-(trifluoromethyl)-4-pyridinyl]pyrrolo[3,4-f]isoindole
• SMILES: Cc1cc(C2=NC(c3cc(C)nc(C(F)(F)F)c3)=c3cc4c(cc32)=C(c2cc(C(F)(F)F)nc(C(F)(F)F)c2)N=C4c2cc(C(F)(F)F)nc(C(F)(F)F)c2)cc(C(F)(F)F)n1
• InChI: InChI=1S/C38H16F18N6/c1-13-3-15(5-23(57-13)33(39,40)41)29-19-11-21-22(12-20(19)30(61-29)16-4-14(2)58-24(6-16)34(42,43)44)32(18-9-27(37(51,52)53)60-28(10-18)38(54,55)56)62-31(21)17-7-25(35(45,46)47)59-26(8-17)36(48,49)50/h3-12H,1-2H3
• InChIKey: LHDXDTYXKXKRJO-UHFFFAOYSA-N
• XLogP: 10.01
• TPSA: 76.28 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	898.55
LogP ≤ 5	10.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[2,6-bis(trifluoromethyl)-4-pyridinyl]-5,7-bis[2-methyl-6-(trifluoromethyl)-4-pyridinyl]pyrrolo[3,4-f]isoindole?

The IUPAC name of 1,3-bis[2,6-bis(trifluoromethyl)-4-pyridinyl]-5,7-bis[2-methyl-6-(trifluoromethyl)-4-pyridinyl]pyrrolo[3,4-f]isoindole (CID 174243387) is 1,3-bis[2,6-bis(trifluoromethyl)-4-pyridinyl]-5,7-bis[2-methyl-6-(trifluoromethyl)-4-pyridinyl]pyrrolo[3,4-f]isoindole.

What is the SMILES notation for 1,3-bis[2,6-bis(trifluoromethyl)-4-pyridinyl]-5,7-bis[2-methyl-6-(trifluoromethyl)-4-pyridinyl]pyrrolo[3,4-f]isoindole?

The canonical SMILES for 1,3-bis[2,6-bis(trifluoromethyl)-4-pyridinyl]-5,7-bis[2-methyl-6-(trifluoromethyl)-4-pyridinyl]pyrrolo[3,4-f]isoindole is Cc1cc(C2=NC(c3cc(C)nc(C(F)(F)F)c3)=c3cc4c(cc32)=C(c2cc(C(F)(F)F)nc(C(F)(F)F)c2)N=C4c2cc(C(F)(F)F)nc(C(F)(F)F)c2)cc(C(F)(F)F)n1.

What is the InChIKey of 1,3-bis[2,6-bis(trifluoromethyl)-4-pyridinyl]-5,7-bis[2-methyl-6-(trifluoromethyl)-4-pyridinyl]pyrrolo[3,4-f]isoindole?

The InChIKey is LHDXDTYXKXKRJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H16F18N6/c1-13-3-15(5-23(57-13)33(39,40)41)29-19-11-21-22(12-20(19)30(61-29)16-4-14(2)58-24(6-16)34(42,43)44)32(18-9-27(37(51,52)53)60-28(10-18)38(54,55)56)62-31(21)17-7-25(35(45,46)47)59-26(8-17)36(48,49)50/h3-12H,1-2H3.

What are the key properties of 1,3-bis[2,6-bis(trifluoromethyl)-4-pyridinyl]-5,7-bis[2-methyl-6-(trifluoromethyl)-4-pyridinyl]pyrrolo[3,4-f]isoindole?

1,3-bis[2,6-bis(trifluoromethyl)-4-pyridinyl]-5,7-bis[2-methyl-6-(trifluoromethyl)-4-pyridinyl]pyrrolo[3,4-f]isoindole has a molecular weight of 898.55 g/mol, XLogP of 10.01, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-bis[2,6-bis(trifluoromethyl)-4-pyridinyl]-5,7-bis[2-methyl-6-(trifluoromethyl)-4-pyridinyl]pyrrolo[3,4-f]isoindole is sourced from PubChem (CID 174243387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).