bis(1,10-phenanthroline);ruthenium;2,17,23,26-tetrazaheptacyclo[16.12.0.03,16.04,13.06,11.019,24.025,30]triaconta-1,3(16),4(13),6,8,10,14,17,19(24),20,22,25(30),26,28-tetradecaene-5,12-dione

C50H28N8O2Ru — CID 163183343

IUPACbis(1,10-phenanthroline);ruthenium;2,17,23,26-tetrazaheptacyclo[16.12.0.03,16.04,13.06,11.019,24.025,30]triaconta-1,3(16),4(13),6,8,10,14,17,19(24),20,22,25(30),26,28-tetradecaene-5,12-dione
SMILESO=C1c2ccccc2C(=O)c2c1ccc1nc3c4cccnc4c4ncccc4c3nc21.[Ru].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C26H12N4O2.2C12H8N2.Ru/c31-25-13-5-1-2-6-14(13)26(32)19-15(25)9-10-18-24(19)30-23-17-8-4-12-28-21(17)20-16(22(23)29-18)7-3-11-27-20;2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;/h1-12H;2*1-8H;
InChIKeyCKFRLQVFFBAVOM-UHFFFAOYSA-N
MW873.90 g/mol
LogP10.22
Rot. Bonds

About bis(1,10-phenanthroline);ruthenium;2,17,23,26-tetrazaheptacyclo[16.12.0.03,16.04,13.06,11.019,24.025,30]triaconta-1,3(16),4(13),6,8,10,14,17,19(24),20,22,25(30),26,28-tetradecaene-5,12-dione

bis(1,10-phenanthroline);ruthenium;2,17,23,26-tetrazaheptacyclo[16.12.0.03,16.04,13.06,11.019,24.025,30]triaconta-1,3(16),4(13),6,8,10,14,17,19(24),20,22,25(30),26,28-tetradecaene-5,12-dione (PubChem CID 163183343) has the molecular formula C50H28N8O2Ru and a molecular weight of 873.90 g/mol. Its IUPAC name is bis(1,10-phenanthroline);ruthenium;2,17,23,26-tetrazaheptacyclo[16.12.0.03,16.04,13.06,11.019,24.025,30]triaconta-1,3(16),4(13),6,8,10,14,17,19(24),20,22,25(30),26,28-tetradecaene-5,12-dione.

Molecular Properties

Compound Namebis(1,10-phenanthroline);ruthenium;2,17,23,26-tetrazaheptacyclo[16.12.0.03,16.04,13.06,11.019,24.025,30]triaconta-1,3(16),4(13),6,8,10,14,17,19(24),20,22,25(30),26,28-tetradecaene-5,12-dione
PubChem CID163183343
Molecular FormulaC50H28N8O2Ru
Molecular Weight873.90 g/mol
Exact Mass874.14
IUPAC Namebis(1,10-phenanthroline);ruthenium;2,17,23,26-tetrazaheptacyclo[16.12.0.03,16.04,13.06,11.019,24.025,30]triaconta-1,3(16),4(13),6,8,10,14,17,19(24),20,22,25(30),26,28-tetradecaene-5,12-dione
SMILESO=C1c2ccccc2C(=O)c2c1ccc1nc3c4cccnc4c4ncccc4c3nc21.[Ru].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/C26H12N4O2.2C12H8N2.Ru/c31-25-13-5-1-2-6-14(13)26(32)19-15(25)9-10-18-24(19)30-23-17-8-4-12-28-21(17)20-16(22(23)29-18)7-3-11-27-20;2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;/h1-12H;2*1-8H;
InChIKeyCKFRLQVFFBAVOM-UHFFFAOYSA-N
XLogP10.22
TPSA137.26 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500873.90
LogP ≤ 510.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze bis(1,10-phenanthroline);ruthenium;2,17,23,26-tetrazaheptacyclo[16.12.0.03,16.04,13.06,11.019,24.025,30]triaconta-1,3(16),4(13),6,8,10,14,17,19(24),20,22,25(30),26,28-tetradecaene-5,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(1,10-phenanthroline);ruthenium;2,17,23,26-tetrazaheptacyclo[16.12.0.03,16.04,13.06,11.019,24.025,30]triaconta-1,3(16),4(13),6,8,10,14,17,19(24),20,22,25(30),26,28-tetradecaene-5,12-dione?
The IUPAC name of bis(1,10-phenanthroline);ruthenium;2,17,23,26-tetrazaheptacyclo[16.12.0.03,16.04,13.06,11.019,24.025,30]triaconta-1,3(16),4(13),6,8,10,14,17,19(24),20,22,25(30),26,28-tetradecaene-5,12-dione (CID 163183343) is bis(1,10-phenanthroline);ruthenium;2,17,23,26-tetrazaheptacyclo[16.12.0.03,16.04,13.06,11.019,24.025,30]triaconta-1,3(16),4(13),6,8,10,14,17,19(24),20,22,25(30),26,28-tetradecaene-5,12-dione.
What is the SMILES notation for bis(1,10-phenanthroline);ruthenium;2,17,23,26-tetrazaheptacyclo[16.12.0.03,16.04,13.06,11.019,24.025,30]triaconta-1,3(16),4(13),6,8,10,14,17,19(24),20,22,25(30),26,28-tetradecaene-5,12-dione?
The canonical SMILES for bis(1,10-phenanthroline);ruthenium;2,17,23,26-tetrazaheptacyclo[16.12.0.03,16.04,13.06,11.019,24.025,30]triaconta-1,3(16),4(13),6,8,10,14,17,19(24),20,22,25(30),26,28-tetradecaene-5,12-dione is O=C1c2ccccc2C(=O)c2c1ccc1nc3c4cccnc4c4ncccc4c3nc21.[Ru].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of bis(1,10-phenanthroline);ruthenium;2,17,23,26-tetrazaheptacyclo[16.12.0.03,16.04,13.06,11.019,24.025,30]triaconta-1,3(16),4(13),6,8,10,14,17,19(24),20,22,25(30),26,28-tetradecaene-5,12-dione?
The InChIKey is CKFRLQVFFBAVOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H12N4O2.2C12H8N2.Ru/c31-25-13-5-1-2-6-14(13)26(32)19-15(25)9-10-18-24(19)30-23-17-8-4-12-28-21(17)20-16(22(23)29-18)7-3-11-27-20;2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;/h1-12H;2*1-8H;.
What are the key properties of bis(1,10-phenanthroline);ruthenium;2,17,23,26-tetrazaheptacyclo[16.12.0.03,16.04,13.06,11.019,24.025,30]triaconta-1,3(16),4(13),6,8,10,14,17,19(24),20,22,25(30),26,28-tetradecaene-5,12-dione?
bis(1,10-phenanthroline);ruthenium;2,17,23,26-tetrazaheptacyclo[16.12.0.03,16.04,13.06,11.019,24.025,30]triaconta-1,3(16),4(13),6,8,10,14,17,19(24),20,22,25(30),26,28-tetradecaene-5,12-dione has a molecular weight of 873.90 g/mol, XLogP of 10.22, 0 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,10-phenanthroline);ruthenium;2,17,23,26-tetrazaheptacyclo[16.12.0.03,16.04,13.06,11.019,24.025,30]triaconta-1,3(16),4(13),6,8,10,14,17,19(24),20,22,25(30),26,28-tetradecaene-5,12-dione is sourced from PubChem (CID 163183343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).