2,8-bis(2,4-difluorobenzene-6-id-1-yl)-14-pyridin-2-yl-19,20,21-triazatetracyclo[13.3.1.13,7.19,13]henicosa-1(18),3(21),4,6,9,11,13(20),15(19),16-nonaene;ruthenium(2+)

C35H20F4N4Ru — CID 58224745

IUPAC2,8-bis(2,4-difluorobenzene-6-id-1-yl)-14-pyridin-2-yl-19,20,21-triazatetracyclo[13.3.1.13,7.19,13]henicosa-1(18),3(21),4,6,9,11,13(20),15(19),16-nonaene;ruthenium(2+)
SMILESFc1c[c-]c(C2c3cccc(n3)C(c3ccccn3)c3cccc(n3)C(c3[c-]cc(F)cc3F)c3cccc2n3)c(F)c1.[Ru+2]
InChIInChI=1S/C35H20F4N4.Ru/c36-20-13-15-22(24(38)18-20)33-27-7-3-8-28(41-27)34(23-16-14-21(37)19-25(23)39)30-10-5-12-32(43-30)35(26-6-1-2-17-40-26)31-11-4-9-29(33)42-31;/h1-14,17-19,33-35H;/q-2;+2
InChIKeyXFHJMMUXMCWQAV-UHFFFAOYSA-N
MW673.64 g/mol
LogP7.27
Rot. Bonds3

About 2,8-bis(2,4-difluorobenzene-6-id-1-yl)-14-pyridin-2-yl-19,20,21-triazatetracyclo[13.3.1.13,7.19,13]henicosa-1(18),3(21),4,6,9,11,13(20),15(19),16-nonaene;ruthenium(2+)

2,8-bis(2,4-difluorobenzene-6-id-1-yl)-14-pyridin-2-yl-19,20,21-triazatetracyclo[13.3.1.13,7.19,13]henicosa-1(18),3(21),4,6,9,11,13(20),15(19),16-nonaene;ruthenium(2+) (PubChem CID 58224745) has the molecular formula C35H20F4N4Ru and a molecular weight of 673.64 g/mol. Its IUPAC name is 2,8-bis(2,4-difluorobenzene-6-id-1-yl)-14-pyridin-2-yl-19,20,21-triazatetracyclo[13.3.1.13,7.19,13]henicosa-1(18),3(21),4,6,9,11,13(20),15(19),16-nonaene;ruthenium(2+).

Molecular Properties

Compound Name2,8-bis(2,4-difluorobenzene-6-id-1-yl)-14-pyridin-2-yl-19,20,21-triazatetracyclo[13.3.1.13,7.19,13]henicosa-1(18),3(21),4,6,9,11,13(20),15(19),16-nonaene;ruthenium(2+)
PubChem CID58224745
Molecular FormulaC35H20F4N4Ru
Molecular Weight673.64 g/mol
Exact Mass674.07
IUPAC Name2,8-bis(2,4-difluorobenzene-6-id-1-yl)-14-pyridin-2-yl-19,20,21-triazatetracyclo[13.3.1.13,7.19,13]henicosa-1(18),3(21),4,6,9,11,13(20),15(19),16-nonaene;ruthenium(2+)
SMILESFc1c[c-]c(C2c3cccc(n3)C(c3ccccn3)c3cccc(n3)C(c3[c-]cc(F)cc3F)c3cccc2n3)c(F)c1.[Ru+2]
InChIInChI=1S/C35H20F4N4.Ru/c36-20-13-15-22(24(38)18-20)33-27-7-3-8-28(41-27)34(23-16-14-21(37)19-25(23)39)30-10-5-12-32(43-30)35(26-6-1-2-17-40-26)31-11-4-9-29(33)42-31;/h1-14,17-19,33-35H;/q-2;+2
InChIKeyXFHJMMUXMCWQAV-UHFFFAOYSA-N
XLogP7.27
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.64
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 2,8-bis(2,4-difluorobenzene-6-id-1-yl)-14-pyridin-2-yl-19,20,21-triazatetracyclo[13.3.1.13,7.19,13]henicosa-1(18),3(21),4,6,9,11,13(20),15(19),16-nonaene;ruthenium(2+) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,8-bis(2,4-difluorobenzene-6-id-1-yl)-14-pyridin-2-yl-19,20,21-triazatetracyclo[13.3.1.13,7.19,13]henicosa-1(18),3(21),4,6,9,11,13(20),15(19),16-nonaene;ruthenium(2+)?
The IUPAC name of 2,8-bis(2,4-difluorobenzene-6-id-1-yl)-14-pyridin-2-yl-19,20,21-triazatetracyclo[13.3.1.13,7.19,13]henicosa-1(18),3(21),4,6,9,11,13(20),15(19),16-nonaene;ruthenium(2+) (CID 58224745) is 2,8-bis(2,4-difluorobenzene-6-id-1-yl)-14-pyridin-2-yl-19,20,21-triazatetracyclo[13.3.1.13,7.19,13]henicosa-1(18),3(21),4,6,9,11,13(20),15(19),16-nonaene;ruthenium(2+).
What is the SMILES notation for 2,8-bis(2,4-difluorobenzene-6-id-1-yl)-14-pyridin-2-yl-19,20,21-triazatetracyclo[13.3.1.13,7.19,13]henicosa-1(18),3(21),4,6,9,11,13(20),15(19),16-nonaene;ruthenium(2+)?
The canonical SMILES for 2,8-bis(2,4-difluorobenzene-6-id-1-yl)-14-pyridin-2-yl-19,20,21-triazatetracyclo[13.3.1.13,7.19,13]henicosa-1(18),3(21),4,6,9,11,13(20),15(19),16-nonaene;ruthenium(2+) is Fc1c[c-]c(C2c3cccc(n3)C(c3ccccn3)c3cccc(n3)C(c3[c-]cc(F)cc3F)c3cccc2n3)c(F)c1.[Ru+2].
What is the InChIKey of 2,8-bis(2,4-difluorobenzene-6-id-1-yl)-14-pyridin-2-yl-19,20,21-triazatetracyclo[13.3.1.13,7.19,13]henicosa-1(18),3(21),4,6,9,11,13(20),15(19),16-nonaene;ruthenium(2+)?
The InChIKey is XFHJMMUXMCWQAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H20F4N4.Ru/c36-20-13-15-22(24(38)18-20)33-27-7-3-8-28(41-27)34(23-16-14-21(37)19-25(23)39)30-10-5-12-32(43-30)35(26-6-1-2-17-40-26)31-11-4-9-29(33)42-31;/h1-14,17-19,33-35H;/q-2;+2.
What are the key properties of 2,8-bis(2,4-difluorobenzene-6-id-1-yl)-14-pyridin-2-yl-19,20,21-triazatetracyclo[13.3.1.13,7.19,13]henicosa-1(18),3(21),4,6,9,11,13(20),15(19),16-nonaene;ruthenium(2+)?
2,8-bis(2,4-difluorobenzene-6-id-1-yl)-14-pyridin-2-yl-19,20,21-triazatetracyclo[13.3.1.13,7.19,13]henicosa-1(18),3(21),4,6,9,11,13(20),15(19),16-nonaene;ruthenium(2+) has a molecular weight of 673.64 g/mol, XLogP of 7.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-bis(2,4-difluorobenzene-6-id-1-yl)-14-pyridin-2-yl-19,20,21-triazatetracyclo[13.3.1.13,7.19,13]henicosa-1(18),3(21),4,6,9,11,13(20),15(19),16-nonaene;ruthenium(2+) is sourced from PubChem (CID 58224745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).