bis(2-pyridin-2-ylpyridine);ruthenium(3+);20,25,34,39-tetratert-butyl-5,7,10,12-tetrazatridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaene;trihexafluorophosphate

C74H62F18N8P3Ru — CID 139179747

IUPACbis(2-pyridin-2-ylpyridine);ruthenium(3+);20,25,34,39-tetratert-butyl-5,7,10,12-tetrazatridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaene;trihexafluorophosphate
SMILESCC(C)(C)c1cc2c3cc(C(C)(C)C)cc4c5cc(C(C)(C)C)cc6c7ncnc8c9ncnc%10c%11cc(C(C)(C)C)cc%12c(c1)c2c1c(c34)c(c56)c(c78)c(c%109)c1c%12%11.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[Ru+3].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/C54H46N4.2C10H8N2.3F6P.Ru/c1-51(2,3)23-13-27-28-14-24(52(4,5)6)16-30-32-18-26(54(10,11)12)20-34-38(32)42-40(36(28)30)39-35(27)29(15-23)31-17-25(53(7,8)9)19-33-37(31)41(39)43-44(42)46-48(34)56-22-58-50(46)49-45(43)47(33)55-21-57-49;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;3*1-7(2,3,4,5)6;/h13-22H,1-12H3;2*1-8H;;;;/q;;;3*-1;+3
InChIKeyGRWYOXDUFIXKLW-UHFFFAOYSA-N
MW1599.32 g/mol
LogP29.35
Rot. Bonds2

About bis(2-pyridin-2-ylpyridine);ruthenium(3+);20,25,34,39-tetratert-butyl-5,7,10,12-tetrazatridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaene;trihexafluorophosphate

bis(2-pyridin-2-ylpyridine);ruthenium(3+);20,25,34,39-tetratert-butyl-5,7,10,12-tetrazatridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaene;trihexafluorophosphate (PubChem CID 139179747) has the molecular formula C74H62F18N8P3Ru and a molecular weight of 1599.32 g/mol. Its IUPAC name is bis(2-pyridin-2-ylpyridine);ruthenium(3+);20,25,34,39-tetratert-butyl-5,7,10,12-tetrazatridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaene;trihexafluorophosphate.

Molecular Properties

Compound Namebis(2-pyridin-2-ylpyridine);ruthenium(3+);20,25,34,39-tetratert-butyl-5,7,10,12-tetrazatridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaene;trihexafluorophosphate
PubChem CID139179747
Molecular FormulaC74H62F18N8P3Ru
Molecular Weight1599.32 g/mol
Exact Mass1599.31
IUPAC Namebis(2-pyridin-2-ylpyridine);ruthenium(3+);20,25,34,39-tetratert-butyl-5,7,10,12-tetrazatridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaene;trihexafluorophosphate
SMILESCC(C)(C)c1cc2c3cc(C(C)(C)C)cc4c5cc(C(C)(C)C)cc6c7ncnc8c9ncnc%10c%11cc(C(C)(C)C)cc%12c(c1)c2c1c(c34)c(c56)c(c78)c(c%109)c1c%12%11.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[Ru+3].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/C54H46N4.2C10H8N2.3F6P.Ru/c1-51(2,3)23-13-27-28-14-24(52(4,5)6)16-30-32-18-26(54(10,11)12)20-34-38(32)42-40(36(28)30)39-35(27)29(15-23)31-17-25(53(7,8)9)19-33-37(31)41(39)43-44(42)46-48(34)56-22-58-50(46)49-45(43)47(33)55-21-57-49;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;3*1-7(2,3,4,5)6;/h13-22H,1-12H3;2*1-8H;;;;/q;;;3*-1;+3
InChIKeyGRWYOXDUFIXKLW-UHFFFAOYSA-N
XLogP29.35
TPSA103.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms104
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001599.32
LogP ≤ 529.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'naphth_amino_A(25)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze bis(2-pyridin-2-ylpyridine);ruthenium(3+);20,25,34,39-tetratert-butyl-5,7,10,12-tetrazatridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaene;trihexafluorophosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis(2-pyridin-2-ylpyridine);ruthenium(3+);20,25,34,39-tetratert-butyl-5,7,10,12-tetrazatridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaene;trihexafluorophosphate?
The IUPAC name of bis(2-pyridin-2-ylpyridine);ruthenium(3+);20,25,34,39-tetratert-butyl-5,7,10,12-tetrazatridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaene;trihexafluorophosphate (CID 139179747) is bis(2-pyridin-2-ylpyridine);ruthenium(3+);20,25,34,39-tetratert-butyl-5,7,10,12-tetrazatridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaene;trihexafluorophosphate.
What is the SMILES notation for bis(2-pyridin-2-ylpyridine);ruthenium(3+);20,25,34,39-tetratert-butyl-5,7,10,12-tetrazatridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaene;trihexafluorophosphate?
The canonical SMILES for bis(2-pyridin-2-ylpyridine);ruthenium(3+);20,25,34,39-tetratert-butyl-5,7,10,12-tetrazatridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaene;trihexafluorophosphate is CC(C)(C)c1cc2c3cc(C(C)(C)C)cc4c5cc(C(C)(C)C)cc6c7ncnc8c9ncnc%10c%11cc(C(C)(C)C)cc%12c(c1)c2c1c(c34)c(c56)c(c78)c(c%109)c1c%12%11.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[Ru+3].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.
What is the InChIKey of bis(2-pyridin-2-ylpyridine);ruthenium(3+);20,25,34,39-tetratert-butyl-5,7,10,12-tetrazatridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaene;trihexafluorophosphate?
The InChIKey is GRWYOXDUFIXKLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H46N4.2C10H8N2.3F6P.Ru/c1-51(2,3)23-13-27-28-14-24(52(4,5)6)16-30-32-18-26(54(10,11)12)20-34-38(32)42-40(36(28)30)39-35(27)29(15-23)31-17-25(53(7,8)9)19-33-37(31)41(39)43-44(42)46-48(34)56-22-58-50(46)49-45(43)47(33)55-21-57-49;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;3*1-7(2,3,4,5)6;/h13-22H,1-12H3;2*1-8H;;;;/q;;;3*-1;+3.
What are the key properties of bis(2-pyridin-2-ylpyridine);ruthenium(3+);20,25,34,39-tetratert-butyl-5,7,10,12-tetrazatridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaene;trihexafluorophosphate?
bis(2-pyridin-2-ylpyridine);ruthenium(3+);20,25,34,39-tetratert-butyl-5,7,10,12-tetrazatridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaene;trihexafluorophosphate has a molecular weight of 1599.32 g/mol, XLogP of 29.35, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-pyridin-2-ylpyridine);ruthenium(3+);20,25,34,39-tetratert-butyl-5,7,10,12-tetrazatridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaene;trihexafluorophosphate is sourced from PubChem (CID 139179747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).