4,10,13,19,23,29,32,38-octazanonacyclo[20.16.0.03,20.05,18.06,11.012,17.024,37.025,30.031,36]octatriaconta-1(22),2,4,6(11),7,9,12(17),13,15,18,20,23,25(30),26,28,31(36),32,34,37-nonadecaene;tetrakis(1,10-phenanthroline);bis(ruthenium(2+));tetrachloride

C78H46Cl4N16Ru2 — CID 71762373

IUPAC4,10,13,19,23,29,32,38-octazanonacyclo[20.16.0.03,20.05,18.06,11.012,17.024,37.025,30.031,36]octatriaconta-1(22),2,4,6(11),7,9,12(17),13,15,18,20,23,25(30),26,28,31(36),32,34,37-nonadecaene;tetrakis(1,10-phenanthroline);bis(ruthenium(2+));tetrachloride
SMILES[Cl-].[Cl-].[Cl-].[Cl-].[Ru+2].[Ru+2].c1cnc2c(c1)c1nc3cc4nc5c6cccnc6c6ncccc6c5nc4cc3nc1c1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C30H14N8.4C12H8N2.4ClH.2Ru/c1-5-15-23(31-9-1)24-16(6-2-10-32-24)28-27(15)35-19-13-21-22(14-20(19)36-28)38-30-18-8-4-12-34-26(18)25-17(29(30)37-21)7-3-11-33-25;4*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;;;;;;/h1-14H;4*1-8H;4*1H;;/q;;;;;;;;;2*+2/p-4
InChIKeyJQXHEEUVRHMUPV-UHFFFAOYSA-J
MW1551.29 g/mol
LogP5.22
Rot. Bonds

About 4,10,13,19,23,29,32,38-octazanonacyclo[20.16.0.03,20.05,18.06,11.012,17.024,37.025,30.031,36]octatriaconta-1(22),2,4,6(11),7,9,12(17),13,15,18,20,23,25(30),26,28,31(36),32,34,37-nonadecaene;tetrakis(1,10-phenanthroline);bis(ruthenium(2+));tetrachloride

4,10,13,19,23,29,32,38-octazanonacyclo[20.16.0.03,20.05,18.06,11.012,17.024,37.025,30.031,36]octatriaconta-1(22),2,4,6(11),7,9,12(17),13,15,18,20,23,25(30),26,28,31(36),32,34,37-nonadecaene;tetrakis(1,10-phenanthroline);bis(ruthenium(2+));tetrachloride (PubChem CID 71762373) has the molecular formula C78H46Cl4N16Ru2 and a molecular weight of 1551.29 g/mol. Its IUPAC name is 4,10,13,19,23,29,32,38-octazanonacyclo[20.16.0.03,20.05,18.06,11.012,17.024,37.025,30.031,36]octatriaconta-1(22),2,4,6(11),7,9,12(17),13,15,18,20,23,25(30),26,28,31(36),32,34,37-nonadecaene;tetrakis(1,10-phenanthroline);bis(ruthenium(2+));tetrachloride.

Molecular Properties

Compound Name4,10,13,19,23,29,32,38-octazanonacyclo[20.16.0.03,20.05,18.06,11.012,17.024,37.025,30.031,36]octatriaconta-1(22),2,4,6(11),7,9,12(17),13,15,18,20,23,25(30),26,28,31(36),32,34,37-nonadecaene;tetrakis(1,10-phenanthroline);bis(ruthenium(2+));tetrachloride
PubChem CID71762373
Molecular FormulaC78H46Cl4N16Ru2
Molecular Weight1551.29 g/mol
Exact Mass1550.09
IUPAC Name4,10,13,19,23,29,32,38-octazanonacyclo[20.16.0.03,20.05,18.06,11.012,17.024,37.025,30.031,36]octatriaconta-1(22),2,4,6(11),7,9,12(17),13,15,18,20,23,25(30),26,28,31(36),32,34,37-nonadecaene;tetrakis(1,10-phenanthroline);bis(ruthenium(2+));tetrachloride
SMILES[Cl-].[Cl-].[Cl-].[Cl-].[Ru+2].[Ru+2].c1cnc2c(c1)c1nc3cc4nc5c6cccnc6c6ncccc6c5nc4cc3nc1c1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C30H14N8.4C12H8N2.4ClH.2Ru/c1-5-15-23(31-9-1)24-16(6-2-10-32-24)28-27(15)35-19-13-21-22(14-20(19)36-28)38-30-18-8-4-12-34-26(18)25-17(29(30)37-21)7-3-11-33-25;4*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;;;;;;/h1-14H;4*1-8H;4*1H;;/q;;;;;;;;;2*+2/p-4
InChIKeyJQXHEEUVRHMUPV-UHFFFAOYSA-J
XLogP5.22
TPSA206.24 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001551.29
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 4,10,13,19,23,29,32,38-octazanonacyclo[20.16.0.03,20.05,18.06,11.012,17.024,37.025,30.031,36]octatriaconta-1(22),2,4,6(11),7,9,12(17),13,15,18,20,23,25(30),26,28,31(36),32,34,37-nonadecaene;tetrakis(1,10-phenanthroline);bis(ruthenium(2+));tetrachloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,10,13,19,23,29,32,38-octazanonacyclo[20.16.0.03,20.05,18.06,11.012,17.024,37.025,30.031,36]octatriaconta-1(22),2,4,6(11),7,9,12(17),13,15,18,20,23,25(30),26,28,31(36),32,34,37-nonadecaene;tetrakis(1,10-phenanthroline);bis(ruthenium(2+));tetrachloride?
The IUPAC name of 4,10,13,19,23,29,32,38-octazanonacyclo[20.16.0.03,20.05,18.06,11.012,17.024,37.025,30.031,36]octatriaconta-1(22),2,4,6(11),7,9,12(17),13,15,18,20,23,25(30),26,28,31(36),32,34,37-nonadecaene;tetrakis(1,10-phenanthroline);bis(ruthenium(2+));tetrachloride (CID 71762373) is 4,10,13,19,23,29,32,38-octazanonacyclo[20.16.0.03,20.05,18.06,11.012,17.024,37.025,30.031,36]octatriaconta-1(22),2,4,6(11),7,9,12(17),13,15,18,20,23,25(30),26,28,31(36),32,34,37-nonadecaene;tetrakis(1,10-phenanthroline);bis(ruthenium(2+));tetrachloride.
What is the SMILES notation for 4,10,13,19,23,29,32,38-octazanonacyclo[20.16.0.03,20.05,18.06,11.012,17.024,37.025,30.031,36]octatriaconta-1(22),2,4,6(11),7,9,12(17),13,15,18,20,23,25(30),26,28,31(36),32,34,37-nonadecaene;tetrakis(1,10-phenanthroline);bis(ruthenium(2+));tetrachloride?
The canonical SMILES for 4,10,13,19,23,29,32,38-octazanonacyclo[20.16.0.03,20.05,18.06,11.012,17.024,37.025,30.031,36]octatriaconta-1(22),2,4,6(11),7,9,12(17),13,15,18,20,23,25(30),26,28,31(36),32,34,37-nonadecaene;tetrakis(1,10-phenanthroline);bis(ruthenium(2+));tetrachloride is [Cl-].[Cl-].[Cl-].[Cl-].[Ru+2].[Ru+2].c1cnc2c(c1)c1nc3cc4nc5c6cccnc6c6ncccc6c5nc4cc3nc1c1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of 4,10,13,19,23,29,32,38-octazanonacyclo[20.16.0.03,20.05,18.06,11.012,17.024,37.025,30.031,36]octatriaconta-1(22),2,4,6(11),7,9,12(17),13,15,18,20,23,25(30),26,28,31(36),32,34,37-nonadecaene;tetrakis(1,10-phenanthroline);bis(ruthenium(2+));tetrachloride?
The InChIKey is JQXHEEUVRHMUPV-UHFFFAOYSA-J. The full InChI is InChI=1S/C30H14N8.4C12H8N2.4ClH.2Ru/c1-5-15-23(31-9-1)24-16(6-2-10-32-24)28-27(15)35-19-13-21-22(14-20(19)36-28)38-30-18-8-4-12-34-26(18)25-17(29(30)37-21)7-3-11-33-25;4*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;;;;;;/h1-14H;4*1-8H;4*1H;;/q;;;;;;;;;2*+2/p-4.
What are the key properties of 4,10,13,19,23,29,32,38-octazanonacyclo[20.16.0.03,20.05,18.06,11.012,17.024,37.025,30.031,36]octatriaconta-1(22),2,4,6(11),7,9,12(17),13,15,18,20,23,25(30),26,28,31(36),32,34,37-nonadecaene;tetrakis(1,10-phenanthroline);bis(ruthenium(2+));tetrachloride?
4,10,13,19,23,29,32,38-octazanonacyclo[20.16.0.03,20.05,18.06,11.012,17.024,37.025,30.031,36]octatriaconta-1(22),2,4,6(11),7,9,12(17),13,15,18,20,23,25(30),26,28,31(36),32,34,37-nonadecaene;tetrakis(1,10-phenanthroline);bis(ruthenium(2+));tetrachloride has a molecular weight of 1551.29 g/mol, XLogP of 5.22, 0 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4,10,13,19,23,29,32,38-octazanonacyclo[20.16.0.03,20.05,18.06,11.012,17.024,37.025,30.031,36]octatriaconta-1(22),2,4,6(11),7,9,12(17),13,15,18,20,23,25(30),26,28,31(36),32,34,37-nonadecaene;tetrakis(1,10-phenanthroline);bis(ruthenium(2+));tetrachloride is sourced from PubChem (CID 71762373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).