2,8,11,17,23,26-hexazaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1,3(16),4(9),5,7,10(15),11,13,17,19(24),20,22,25(30),26,28-pentadecaene;tetrakis(2,3,4,5,6,7,8,9-octamethyl-1,10-phenanthroline);bis(ruthenium(2+))

C104H108N14Ru2+4 — CID 45256437

About 2,8,11,17,23,26-hexazaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1,3(16),4(9),5,7,10(15),11,13,17,19(24),20,22,25(30),26,28-pentadecaene;tetrakis(2,3,4,5,6,7,8,9-octamethyl-1,10-phenanthroline);bis(ruthenium(2+))

2,8,11,17,23,26-hexazaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1,3(16),4(9),5,7,10(15),11,13,17,19(24),20,22,25(30),26,28-pentadecaene;tetrakis(2,3,4,5,6,7,8,9-octamethyl-1,10-phenanthroline);bis(ruthenium(2+)) (PubChem CID 45256437) has the molecular formula C104H108N14Ru2+4 and a molecular weight of 1756.25 g/mol. Its IUPAC name is 2,8,11,17,23,26-hexazaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1,3(16),4(9),5,7,10(15),11,13,17,19(24),20,22,25(30),26,28-pentadecaene;tetrakis(2,3,4,5,6,7,8,9-octamethyl-1,10-phenanthroline);bis(ruthenium(2+)).

Molecular Properties

• Compound Name: 2,8,11,17,23,26-hexazaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1,3(16),4(9),5,7,10(15),11,13,17,19(24),20,22,25(30),26,28-pentadecaene;tetrakis(2,3,4,5,6,7,8,9-octamethyl-1,10-phenanthroline);bis(ruthenium(2+))
• PubChem CID: 45256437
• Molecular Formula: C104H108N14Ru2+4
• Molecular Weight: 1756.25 g/mol
• Exact Mass: 1756.69
• IUPAC Name: 2,8,11,17,23,26-hexazaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1,3(16),4(9),5,7,10(15),11,13,17,19(24),20,22,25(30),26,28-pentadecaene;tetrakis(2,3,4,5,6,7,8,9-octamethyl-1,10-phenanthroline);bis(ruthenium(2+))
• SMILES: Cc1nc2c(c(C)c1C)c(C)c(C)c1c(C)c(C)c(C)nc12.Cc1nc2c(c(C)c1C)c(C)c(C)c1c(C)c(C)c(C)nc12.Cc1nc2c(c(C)c1C)c(C)c(C)c1c(C)c(C)c(C)nc12.Cc1nc2c(c(C)c1C)c(C)c(C)c1c(C)c(C)c(C)nc12.[Ru+2].[Ru+2].c1cnc2c(c1)c1nc3c4cccnc4c4ncccc4c3nc1c1cccnc12
• InChI: InChI=1S/C24H12N6.4C20H24N2.2Ru/c1-5-13-17(25-9-1)18-14(6-2-10-26-18)22-21(13)29-23-15-7-3-11-27-19(15)20-16(24(23)30-22)8-4-12-28-20;4*1-9-11(3)17-13(5)14(6)18-12(4)10(2)16(8)22-20(18)19(17)21-15(9)7;;/h1-12H;4*1-8H3;;/q;;;;;2*+2
• InChIKey: SHZZGBXOLMNZBG-UHFFFAOYSA-N
• XLogP: 25.97
• TPSA: 180.46 Ų
• H-Bond Acceptors: 14
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1756.25
LogP ≤ 5	25.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,8,11,17,23,26-hexazaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1,3(16),4(9),5,7,10(15),11,13,17,19(24),20,22,25(30),26,28-pentadecaene;tetrakis(2,3,4,5,6,7,8,9-octamethyl-1,10-phenanthroline);bis(ruthenium(2+))?

The IUPAC name of 2,8,11,17,23,26-hexazaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1,3(16),4(9),5,7,10(15),11,13,17,19(24),20,22,25(30),26,28-pentadecaene;tetrakis(2,3,4,5,6,7,8,9-octamethyl-1,10-phenanthroline);bis(ruthenium(2+)) (CID 45256437) is 2,8,11,17,23,26-hexazaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1,3(16),4(9),5,7,10(15),11,13,17,19(24),20,22,25(30),26,28-pentadecaene;tetrakis(2,3,4,5,6,7,8,9-octamethyl-1,10-phenanthroline);bis(ruthenium(2+)).

What is the SMILES notation for 2,8,11,17,23,26-hexazaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1,3(16),4(9),5,7,10(15),11,13,17,19(24),20,22,25(30),26,28-pentadecaene;tetrakis(2,3,4,5,6,7,8,9-octamethyl-1,10-phenanthroline);bis(ruthenium(2+))?

The canonical SMILES for 2,8,11,17,23,26-hexazaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1,3(16),4(9),5,7,10(15),11,13,17,19(24),20,22,25(30),26,28-pentadecaene;tetrakis(2,3,4,5,6,7,8,9-octamethyl-1,10-phenanthroline);bis(ruthenium(2+)) is Cc1nc2c(c(C)c1C)c(C)c(C)c1c(C)c(C)c(C)nc12.Cc1nc2c(c(C)c1C)c(C)c(C)c1c(C)c(C)c(C)nc12.Cc1nc2c(c(C)c1C)c(C)c(C)c1c(C)c(C)c(C)nc12.Cc1nc2c(c(C)c1C)c(C)c(C)c1c(C)c(C)c(C)nc12.[Ru+2].[Ru+2].c1cnc2c(c1)c1nc3c4cccnc4c4ncccc4c3nc1c1cccnc12.

What is the InChIKey of 2,8,11,17,23,26-hexazaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1,3(16),4(9),5,7,10(15),11,13,17,19(24),20,22,25(30),26,28-pentadecaene;tetrakis(2,3,4,5,6,7,8,9-octamethyl-1,10-phenanthroline);bis(ruthenium(2+))?

The InChIKey is SHZZGBXOLMNZBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H12N6.4C20H24N2.2Ru/c1-5-13-17(25-9-1)18-14(6-2-10-26-18)22-21(13)29-23-15-7-3-11-27-19(15)20-16(24(23)30-22)8-4-12-28-20;4*1-9-11(3)17-13(5)14(6)18-12(4)10(2)16(8)22-20(18)19(17)21-15(9)7;;/h1-12H;4*1-8H3;;/q;;;;;2*+2.

What are the key properties of 2,8,11,17,23,26-hexazaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1,3(16),4(9),5,7,10(15),11,13,17,19(24),20,22,25(30),26,28-pentadecaene;tetrakis(2,3,4,5,6,7,8,9-octamethyl-1,10-phenanthroline);bis(ruthenium(2+))?

2,8,11,17,23,26-hexazaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1,3(16),4(9),5,7,10(15),11,13,17,19(24),20,22,25(30),26,28-pentadecaene;tetrakis(2,3,4,5,6,7,8,9-octamethyl-1,10-phenanthroline);bis(ruthenium(2+)) has a molecular weight of 1756.25 g/mol, XLogP of 25.97, 0 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2,8,11,17,23,26-hexazaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1,3(16),4(9),5,7,10(15),11,13,17,19(24),20,22,25(30),26,28-pentadecaene;tetrakis(2,3,4,5,6,7,8,9-octamethyl-1,10-phenanthroline);bis(ruthenium(2+)) is sourced from PubChem (CID 45256437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).