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

C38H10F24N6 — CID 171545363

IUPAC1,3,5,7-tetrakis[2,6-bis(trifluoromethyl)-4-pyridinyl]pyrrolo[3,4-f]isoindole
SMILESFC(F)(F)c1cc(C2=NC(c3cc(C(F)(F)F)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
InChIInChI=1S/C38H10F24N6/c39-31(40,41)19-1-11(2-20(63-19)32(42,43)44)27-15-9-17-18(10-16(15)28(67-27)12-3-21(33(45,46)47)64-22(4-12)34(48,49)50)30(14-7-25(37(57,58)59)66-26(8-14)38(60,61)62)68-29(17)13-5-23(35(51,52)53)65-24(6-13)36(54,55)56/h1-10H
InChIKeyXSNKJRDVVIHVON-UHFFFAOYSA-N
MW1006.49 g/mol
LogP11.43
Rot. Bonds4

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

1,3,5,7-tetrakis[2,6-bis(trifluoromethyl)-4-pyridinyl]pyrrolo[3,4-f]isoindole (PubChem CID 171545363) has the molecular formula C38H10F24N6 and a molecular weight of 1006.49 g/mol. Its IUPAC name is 1,3,5,7-tetrakis[2,6-bis(trifluoromethyl)-4-pyridinyl]pyrrolo[3,4-f]isoindole.

Molecular Properties

Compound Name1,3,5,7-tetrakis[2,6-bis(trifluoromethyl)-4-pyridinyl]pyrrolo[3,4-f]isoindole
PubChem CID171545363
Molecular FormulaC38H10F24N6
Molecular Weight1006.49 g/mol
Exact Mass1006.06
IUPAC Name1,3,5,7-tetrakis[2,6-bis(trifluoromethyl)-4-pyridinyl]pyrrolo[3,4-f]isoindole
SMILESFC(F)(F)c1cc(C2=NC(c3cc(C(F)(F)F)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
InChIInChI=1S/C38H10F24N6/c39-31(40,41)19-1-11(2-20(63-19)32(42,43)44)27-15-9-17-18(10-16(15)28(67-27)12-3-21(33(45,46)47)64-22(4-12)34(48,49)50)30(14-7-25(37(57,58)59)66-26(8-14)38(60,61)62)68-29(17)13-5-23(35(51,52)53)65-24(6-13)36(54,55)56/h1-10H
InChIKeyXSNKJRDVVIHVON-UHFFFAOYSA-N
XLogP11.43
TPSA76.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001006.49
LogP ≤ 511.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,3,5,7-tetrakis[2,6-bis(trifluoromethyl)-4-pyridinyl]pyrrolo[3,4-f]isoindole?
The IUPAC name of 1,3,5,7-tetrakis[2,6-bis(trifluoromethyl)-4-pyridinyl]pyrrolo[3,4-f]isoindole (CID 171545363) is 1,3,5,7-tetrakis[2,6-bis(trifluoromethyl)-4-pyridinyl]pyrrolo[3,4-f]isoindole.
What is the SMILES notation for 1,3,5,7-tetrakis[2,6-bis(trifluoromethyl)-4-pyridinyl]pyrrolo[3,4-f]isoindole?
The canonical SMILES for 1,3,5,7-tetrakis[2,6-bis(trifluoromethyl)-4-pyridinyl]pyrrolo[3,4-f]isoindole is FC(F)(F)c1cc(C2=NC(c3cc(C(F)(F)F)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 1,3,5,7-tetrakis[2,6-bis(trifluoromethyl)-4-pyridinyl]pyrrolo[3,4-f]isoindole?
The InChIKey is XSNKJRDVVIHVON-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H10F24N6/c39-31(40,41)19-1-11(2-20(63-19)32(42,43)44)27-15-9-17-18(10-16(15)28(67-27)12-3-21(33(45,46)47)64-22(4-12)34(48,49)50)30(14-7-25(37(57,58)59)66-26(8-14)38(60,61)62)68-29(17)13-5-23(35(51,52)53)65-24(6-13)36(54,55)56/h1-10H.
What are the key properties of 1,3,5,7-tetrakis[2,6-bis(trifluoromethyl)-4-pyridinyl]pyrrolo[3,4-f]isoindole?
1,3,5,7-tetrakis[2,6-bis(trifluoromethyl)-4-pyridinyl]pyrrolo[3,4-f]isoindole has a molecular weight of 1006.49 g/mol, XLogP of 11.43, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5,7-tetrakis[2,6-bis(trifluoromethyl)-4-pyridinyl]pyrrolo[3,4-f]isoindole is sourced from PubChem (CID 171545363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).