2,9-bis(6-pyridin-2-ylpyridazin-3-yl)-1,10-phenanthroline;2,9-bis(5-pyridin-2-yl-1H-pyrrol-2-yl)-1,10-phenanthroline;sulfuric acid

C60H40N14O4S — CID 157435869

IUPAC2,9-bis(6-pyridin-2-ylpyridazin-3-yl)-1,10-phenanthroline;2,9-bis(5-pyridin-2-yl-1H-pyrrol-2-yl)-1,10-phenanthroline;sulfuric acid
SMILESO=S(=O)(O)O.c1ccc(-c2ccc(-c3ccc4ccc5ccc(-c6ccc(-c7ccccn7)[nH]6)nc5c4n3)[nH]2)nc1.c1ccc(-c2ccc(-c3ccc4ccc5ccc(-c6ccc(-c7ccccn7)nn6)nc5c4n3)nn2)nc1
InChIInChI=1S/C30H18N8.C30H20N6.H2O4S/c1-3-17-31-21(5-1)25-13-15-27(37-35-25)23-11-9-19-7-8-20-10-12-24(34-30(20)29(19)33-23)28-16-14-26(36-38-28)22-6-2-4-18-32-22;1-3-17-31-21(5-1)23-13-15-25(33-23)27-11-9-19-7-8-20-10-12-28(36-30(20)29(19)35-27)26-16-14-24(34-26)22-6-2-4-18-32-22;1-5(2,3)4/h1-18H;1-18,33-34H;(H2,1,2,3,4)
InChIKeyCMIPOZYQWMJEDA-UHFFFAOYSA-N
MW1053.14 g/mol
LogP12.07
Rot. Bonds8

About 2,9-bis(6-pyridin-2-ylpyridazin-3-yl)-1,10-phenanthroline;2,9-bis(5-pyridin-2-yl-1H-pyrrol-2-yl)-1,10-phenanthroline;sulfuric acid

2,9-bis(6-pyridin-2-ylpyridazin-3-yl)-1,10-phenanthroline;2,9-bis(5-pyridin-2-yl-1H-pyrrol-2-yl)-1,10-phenanthroline;sulfuric acid (PubChem CID 157435869) has the molecular formula C60H40N14O4S and a molecular weight of 1053.14 g/mol. Its IUPAC name is 2,9-bis(6-pyridin-2-ylpyridazin-3-yl)-1,10-phenanthroline;2,9-bis(5-pyridin-2-yl-1H-pyrrol-2-yl)-1,10-phenanthroline;sulfuric acid.

Molecular Properties

Compound Name2,9-bis(6-pyridin-2-ylpyridazin-3-yl)-1,10-phenanthroline;2,9-bis(5-pyridin-2-yl-1H-pyrrol-2-yl)-1,10-phenanthroline;sulfuric acid
PubChem CID157435869
Molecular FormulaC60H40N14O4S
Molecular Weight1053.14 g/mol
Exact Mass1052.31
IUPAC Name2,9-bis(6-pyridin-2-ylpyridazin-3-yl)-1,10-phenanthroline;2,9-bis(5-pyridin-2-yl-1H-pyrrol-2-yl)-1,10-phenanthroline;sulfuric acid
SMILESO=S(=O)(O)O.c1ccc(-c2ccc(-c3ccc4ccc5ccc(-c6ccc(-c7ccccn7)[nH]6)nc5c4n3)[nH]2)nc1.c1ccc(-c2ccc(-c3ccc4ccc5ccc(-c6ccc(-c7ccccn7)nn6)nc5c4n3)nn2)nc1
InChIInChI=1S/C30H18N8.C30H20N6.H2O4S/c1-3-17-31-21(5-1)25-13-15-27(37-35-25)23-11-9-19-7-8-20-10-12-24(34-30(20)29(19)33-23)28-16-14-26(36-38-28)22-6-2-4-18-32-22;1-3-17-31-21(5-1)23-13-15-25(33-23)27-11-9-19-7-8-20-10-12-28(36-30(20)29(19)35-27)26-16-14-24(34-26)22-6-2-4-18-32-22;1-5(2,3)4/h1-18H;1-18,33-34H;(H2,1,2,3,4)
InChIKeyCMIPOZYQWMJEDA-UHFFFAOYSA-N
XLogP12.07
TPSA260.86 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001053.14
LogP ≤ 512.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-pyridin-2-yl-6-(5-pyridin-2-yl-1H-pyrrol-2-yl)pyridazine
CID 59140943
2-(5-pyridin-2-yl-1H-pyrrol-2-yl)pyridine;hydrochloride
CID 172801598
2-anthracen-9-yl-9-pyridin-2-yl-1,10-phenanthroline
CID 171732364
2-chloro-9-pyridin-2-yl-1,10-phenanthroline
CID 170902643
6-pyridin-2-ylpyridine-2-sulfonic acid
CID 15219955
6-(6-pyridin-2-ylpyridazin-3-yl)pyridin-2-amine
CID 143616941
2-pyridin-2-yl-9-(3-triphenylen-2-ylphenyl)-1,10-phenanthroline
CID 134167567
ethane;3-(6-methyl-2-pyridinyl)-6-pyridin-2-ylpyridazine
CID 143616936
3-[(1S)-1-hydroxyethyl]-6-pyridin-2-yl-1H-pyridin-2-one
CID 129448586
2-[6-(1,10-phenanthrolin-2-yl)-4-(4-pyridin-2-ylphenyl)-2-pyridinyl]-1,10-phenanthroline
CID 146474068
2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-1,10-phenanthroline
CID 174201455
2-phenyl-9-(4-pyridin-2-ylnaphthalen-1-yl)-1,10-phenanthroline
CID 171732044

Frequently Asked Questions

What is the IUPAC name of 2,9-bis(6-pyridin-2-ylpyridazin-3-yl)-1,10-phenanthroline;2,9-bis(5-pyridin-2-yl-1H-pyrrol-2-yl)-1,10-phenanthroline;sulfuric acid?
The IUPAC name of 2,9-bis(6-pyridin-2-ylpyridazin-3-yl)-1,10-phenanthroline;2,9-bis(5-pyridin-2-yl-1H-pyrrol-2-yl)-1,10-phenanthroline;sulfuric acid (CID 157435869) is 2,9-bis(6-pyridin-2-ylpyridazin-3-yl)-1,10-phenanthroline;2,9-bis(5-pyridin-2-yl-1H-pyrrol-2-yl)-1,10-phenanthroline;sulfuric acid.
What is the SMILES notation for 2,9-bis(6-pyridin-2-ylpyridazin-3-yl)-1,10-phenanthroline;2,9-bis(5-pyridin-2-yl-1H-pyrrol-2-yl)-1,10-phenanthroline;sulfuric acid?
The canonical SMILES for 2,9-bis(6-pyridin-2-ylpyridazin-3-yl)-1,10-phenanthroline;2,9-bis(5-pyridin-2-yl-1H-pyrrol-2-yl)-1,10-phenanthroline;sulfuric acid is O=S(=O)(O)O.c1ccc(-c2ccc(-c3ccc4ccc5ccc(-c6ccc(-c7ccccn7)[nH]6)nc5c4n3)[nH]2)nc1.c1ccc(-c2ccc(-c3ccc4ccc5ccc(-c6ccc(-c7ccccn7)nn6)nc5c4n3)nn2)nc1.
What is the InChIKey of 2,9-bis(6-pyridin-2-ylpyridazin-3-yl)-1,10-phenanthroline;2,9-bis(5-pyridin-2-yl-1H-pyrrol-2-yl)-1,10-phenanthroline;sulfuric acid?
The InChIKey is CMIPOZYQWMJEDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18N8.C30H20N6.H2O4S/c1-3-17-31-21(5-1)25-13-15-27(37-35-25)23-11-9-19-7-8-20-10-12-24(34-30(20)29(19)33-23)28-16-14-26(36-38-28)22-6-2-4-18-32-22;1-3-17-31-21(5-1)23-13-15-25(33-23)27-11-9-19-7-8-20-10-12-28(36-30(20)29(19)35-27)26-16-14-24(34-26)22-6-2-4-18-32-22;1-5(2,3)4/h1-18H;1-18,33-34H;(H2,1,2,3,4).
What are the key properties of 2,9-bis(6-pyridin-2-ylpyridazin-3-yl)-1,10-phenanthroline;2,9-bis(5-pyridin-2-yl-1H-pyrrol-2-yl)-1,10-phenanthroline;sulfuric acid?
2,9-bis(6-pyridin-2-ylpyridazin-3-yl)-1,10-phenanthroline;2,9-bis(5-pyridin-2-yl-1H-pyrrol-2-yl)-1,10-phenanthroline;sulfuric acid has a molecular weight of 1053.14 g/mol, XLogP of 12.07, 8 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-bis(6-pyridin-2-ylpyridazin-3-yl)-1,10-phenanthroline;2,9-bis(5-pyridin-2-yl-1H-pyrrol-2-yl)-1,10-phenanthroline;sulfuric acid is sourced from PubChem (CID 157435869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).