N-(4-methoxyphenyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-imine;bis(2-pyridin-2-ylpyridine);ruthenium(2+);dihexafluorophosphate

C38H29F12N7OP2Ru — CID 139163128

About N-(4-methoxyphenyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-imine;bis(2-pyridin-2-ylpyridine);ruthenium(2+);dihexafluorophosphate

N-(4-methoxyphenyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-imine;bis(2-pyridin-2-ylpyridine);ruthenium(2+);dihexafluorophosphate (PubChem CID 139163128) has the molecular formula C38H29F12N7OP2Ru and a molecular weight of 990.69 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-imine;bis(2-pyridin-2-ylpyridine);ruthenium(2+);dihexafluorophosphate.

Molecular Properties

• Compound Name: N-(4-methoxyphenyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-imine;bis(2-pyridin-2-ylpyridine);ruthenium(2+);dihexafluorophosphate
• PubChem CID: 139163128
• Molecular Formula: C38H29F12N7OP2Ru
• Molecular Weight: 990.69 g/mol
• Exact Mass: 991.08
• IUPAC Name: N-(4-methoxyphenyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-imine;bis(2-pyridin-2-ylpyridine);ruthenium(2+);dihexafluorophosphate
• SMILES: COc1ccc(N=C2c3cccnc3-c3ncccc32)cc1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[Ru+2].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
• InChI: InChI=1S/C18H13N3O.2C10H8N2.2F6P.Ru/c1-22-13-8-6-12(7-9-13)21-16-14-4-2-10-19-17(14)18-15(16)5-3-11-20-18;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;2*1-7(2,3,4,5)6;/h2-11H,1H3;2*1-8H;;;/q;;;2*-1;+2
• InChIKey: UPLGIFVXWAMLCW-UHFFFAOYSA-N
• XLogP: 14.68
• TPSA: 98.93 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	990.69
LogP ≤ 5	14.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-imine;bis(2-pyridin-2-ylpyridine);ruthenium(2+);dihexafluorophosphate?

The IUPAC name of N-(4-methoxyphenyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-imine;bis(2-pyridin-2-ylpyridine);ruthenium(2+);dihexafluorophosphate (CID 139163128) is N-(4-methoxyphenyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-imine;bis(2-pyridin-2-ylpyridine);ruthenium(2+);dihexafluorophosphate.

What is the SMILES notation for N-(4-methoxyphenyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-imine;bis(2-pyridin-2-ylpyridine);ruthenium(2+);dihexafluorophosphate?

The canonical SMILES for N-(4-methoxyphenyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-imine;bis(2-pyridin-2-ylpyridine);ruthenium(2+);dihexafluorophosphate is COc1ccc(N=C2c3cccnc3-c3ncccc32)cc1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[Ru+2].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.

What is the InChIKey of N-(4-methoxyphenyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-imine;bis(2-pyridin-2-ylpyridine);ruthenium(2+);dihexafluorophosphate?

The InChIKey is UPLGIFVXWAMLCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O.2C10H8N2.2F6P.Ru/c1-22-13-8-6-12(7-9-13)21-16-14-4-2-10-19-17(14)18-15(16)5-3-11-20-18;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;2*1-7(2,3,4,5)6;/h2-11H,1H3;2*1-8H;;;/q;;;2*-1;+2.

What are the key properties of N-(4-methoxyphenyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-imine;bis(2-pyridin-2-ylpyridine);ruthenium(2+);dihexafluorophosphate?

N-(4-methoxyphenyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-imine;bis(2-pyridin-2-ylpyridine);ruthenium(2+);dihexafluorophosphate has a molecular weight of 990.69 g/mol, XLogP of 14.68, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-methoxyphenyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-imine;bis(2-pyridin-2-ylpyridine);ruthenium(2+);dihexafluorophosphate is sourced from PubChem (CID 139163128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).