3-[8-(2,4-difluoro-3-isocyanobenzene-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-nonaen-2-yl]-2,6-difluorobenzene-4-ide-1-carbonitrile;ruthenium(2+)

C37H18F4N6Ru — CID 58224717

About 3-[8-(2,4-difluoro-3-isocyanobenzene-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-nonaen-2-yl]-2,6-difluorobenzene-4-ide-1-carbonitrile;ruthenium(2+)

3-[8-(2,4-difluoro-3-isocyanobenzene-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-nonaen-2-yl]-2,6-difluorobenzene-4-ide-1-carbonitrile;ruthenium(2+) (PubChem CID 58224717) has the molecular formula C37H18F4N6Ru and a molecular weight of 723.66 g/mol. Its IUPAC name is 3-[8-(2,4-difluoro-3-isocyanobenzene-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-nonaen-2-yl]-2,6-difluorobenzene-4-ide-1-carbonitrile;ruthenium(2+).

Molecular Properties

• Compound Name: 3-[8-(2,4-difluoro-3-isocyanobenzene-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-nonaen-2-yl]-2,6-difluorobenzene-4-ide-1-carbonitrile;ruthenium(2+)
• PubChem CID: 58224717
• Molecular Formula: C37H18F4N6Ru
• Molecular Weight: 723.66 g/mol
• Exact Mass: 724.06
• IUPAC Name: 3-[8-(2,4-difluoro-3-isocyanobenzene-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-nonaen-2-yl]-2,6-difluorobenzene-4-ide-1-carbonitrile;ruthenium(2+)
• SMILES: [C-]#[N+]c1c(F)c[c-]c(C2c3cccc(n3)C(c3ccccn3)c3cccc(n3)C(c3[c-]cc(F)c(C#N)c3F)c3cccc2n3)c1F.[Ru+2]
• InChI: InChI=1S/C37H18F4N6.Ru/c1-43-37-24(39)17-15-21(36(37)41)33-28-9-4-8-26(45-28)32(20-14-16-23(38)22(19-42)35(20)40)27-10-5-12-30(46-27)34(25-7-2-3-18-44-25)31-13-6-11-29(33)47-31;/h2-13,16-18,32-34H;/q-2;+2
• InChIKey: XADWMASUUNZACM-UHFFFAOYSA-N
• XLogP: 7.70
• TPSA: 79.71 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.66
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[8-(2,4-difluoro-3-isocyanobenzene-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-nonaen-2-yl]-2,6-difluorobenzene-4-ide-1-carbonitrile;ruthenium(2+)?

The IUPAC name of 3-[8-(2,4-difluoro-3-isocyanobenzene-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-nonaen-2-yl]-2,6-difluorobenzene-4-ide-1-carbonitrile;ruthenium(2+) (CID 58224717) is 3-[8-(2,4-difluoro-3-isocyanobenzene-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-nonaen-2-yl]-2,6-difluorobenzene-4-ide-1-carbonitrile;ruthenium(2+).

What is the SMILES notation for 3-[8-(2,4-difluoro-3-isocyanobenzene-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-nonaen-2-yl]-2,6-difluorobenzene-4-ide-1-carbonitrile;ruthenium(2+)?

The canonical SMILES for 3-[8-(2,4-difluoro-3-isocyanobenzene-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-nonaen-2-yl]-2,6-difluorobenzene-4-ide-1-carbonitrile;ruthenium(2+) is [C-]#[N+]c1c(F)c[c-]c(C2c3cccc(n3)C(c3ccccn3)c3cccc(n3)C(c3[c-]cc(F)c(C#N)c3F)c3cccc2n3)c1F.[Ru+2].

What is the InChIKey of 3-[8-(2,4-difluoro-3-isocyanobenzene-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-nonaen-2-yl]-2,6-difluorobenzene-4-ide-1-carbonitrile;ruthenium(2+)?

The InChIKey is XADWMASUUNZACM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H18F4N6.Ru/c1-43-37-24(39)17-15-21(36(37)41)33-28-9-4-8-26(45-28)32(20-14-16-23(38)22(19-42)35(20)40)27-10-5-12-30(46-27)34(25-7-2-3-18-44-25)31-13-6-11-29(33)47-31;/h2-13,16-18,32-34H;/q-2;+2.

What are the key properties of 3-[8-(2,4-difluoro-3-isocyanobenzene-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-nonaen-2-yl]-2,6-difluorobenzene-4-ide-1-carbonitrile;ruthenium(2+)?

3-[8-(2,4-difluoro-3-isocyanobenzene-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-nonaen-2-yl]-2,6-difluorobenzene-4-ide-1-carbonitrile;ruthenium(2+) has a molecular weight of 723.66 g/mol, XLogP of 7.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[8-(2,4-difluoro-3-isocyanobenzene-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-nonaen-2-yl]-2,6-difluorobenzene-4-ide-1-carbonitrile;ruthenium(2+) is sourced from PubChem (CID 58224717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).