tris(5-(2-but-3-enylphenyl)-2-[5-[2-[6-[5-[2-[6-[5-(2-but-3-enylphenyl)-2-pyridinyl]-3-pyridinyl]ethyl]-2-pyridinyl]-3-pyridinyl]ethyl]-2-pyridinyl]pyridine);tris(iron(2+))

C162H144Fe3N18+6 — CID 77054839

IUPACtris(5-(2-but-3-enylphenyl)-2-[5-[2-[6-[5-[2-[6-[5-(2-but-3-enylphenyl)-2-pyridinyl]-3-pyridinyl]ethyl]-2-pyridinyl]-3-pyridinyl]ethyl]-2-pyridinyl]pyridine);tris(iron(2+))
SMILESC=CCCc1ccccc1-c1ccc(-c2ccc(CCc3ccc(-c4ccc(CCc5ccc(-c6ccc(-c7ccccc7CCC=C)cn6)nc5)cn4)nc3)cn2)nc1.C=CCCc1ccccc1-c1ccc(-c2ccc(CCc3ccc(-c4ccc(CCc5ccc(-c6ccc(-c7ccccc7CCC=C)cn6)nc5)cn4)nc3)cn2)nc1.C=CCCc1ccccc1-c1ccc(-c2ccc(CCc3ccc(-c4ccc(CCc5ccc(-c6ccc(-c7ccccc7CCC=C)cn6)nc5)cn4)nc3)cn2)nc1.[Fe+2].[Fe+2].[Fe+2]
InChIInChI=1S/3C54H48N6.3Fe/c3*1-3-5-11-43-13-7-9-15-47(43)45-25-31-53(59-37-45)51-29-23-41(35-57-51)19-17-39-21-27-49(55-33-39)50-28-22-40(34-56-50)18-20-42-24-30-52(58-36-42)54-32-26-46(38-60-54)48-16-10-8-14-44(48)12-6-4-2;;;/h3*3-4,7-10,13-16,21-38H,1-2,5-6,11-12,17-20H2;;;/q;;;3*+2
InChIKeyPXZZFANAWOMHJJ-UHFFFAOYSA-N
MW2510.59 g/mol
LogP36.59
Rot. Bonds51

About tris(5-(2-but-3-enylphenyl)-2-[5-[2-[6-[5-[2-[6-[5-(2-but-3-enylphenyl)-2-pyridinyl]-3-pyridinyl]ethyl]-2-pyridinyl]-3-pyridinyl]ethyl]-2-pyridinyl]pyridine);tris(iron(2+))

tris(5-(2-but-3-enylphenyl)-2-[5-[2-[6-[5-[2-[6-[5-(2-but-3-enylphenyl)-2-pyridinyl]-3-pyridinyl]ethyl]-2-pyridinyl]-3-pyridinyl]ethyl]-2-pyridinyl]pyridine);tris(iron(2+)) (PubChem CID 77054839) has the molecular formula C162H144Fe3N18+6 and a molecular weight of 2510.59 g/mol. Its IUPAC name is tris(5-(2-but-3-enylphenyl)-2-[5-[2-[6-[5-[2-[6-[5-(2-but-3-enylphenyl)-2-pyridinyl]-3-pyridinyl]ethyl]-2-pyridinyl]-3-pyridinyl]ethyl]-2-pyridinyl]pyridine);tris(iron(2+)).

Molecular Properties

Compound Nametris(5-(2-but-3-enylphenyl)-2-[5-[2-[6-[5-[2-[6-[5-(2-but-3-enylphenyl)-2-pyridinyl]-3-pyridinyl]ethyl]-2-pyridinyl]-3-pyridinyl]ethyl]-2-pyridinyl]pyridine);tris(iron(2+))
PubChem CID77054839
Molecular FormulaC162H144Fe3N18+6
Molecular Weight2510.59 g/mol
Exact Mass2508.98
IUPAC Nametris(5-(2-but-3-enylphenyl)-2-[5-[2-[6-[5-[2-[6-[5-(2-but-3-enylphenyl)-2-pyridinyl]-3-pyridinyl]ethyl]-2-pyridinyl]-3-pyridinyl]ethyl]-2-pyridinyl]pyridine);tris(iron(2+))
SMILESC=CCCc1ccccc1-c1ccc(-c2ccc(CCc3ccc(-c4ccc(CCc5ccc(-c6ccc(-c7ccccc7CCC=C)cn6)nc5)cn4)nc3)cn2)nc1.C=CCCc1ccccc1-c1ccc(-c2ccc(CCc3ccc(-c4ccc(CCc5ccc(-c6ccc(-c7ccccc7CCC=C)cn6)nc5)cn4)nc3)cn2)nc1.C=CCCc1ccccc1-c1ccc(-c2ccc(CCc3ccc(-c4ccc(CCc5ccc(-c6ccc(-c7ccccc7CCC=C)cn6)nc5)cn4)nc3)cn2)nc1.[Fe+2].[Fe+2].[Fe+2]
InChIInChI=1S/3C54H48N6.3Fe/c3*1-3-5-11-43-13-7-9-15-47(43)45-25-31-53(59-37-45)51-29-23-41(35-57-51)19-17-39-21-27-49(55-33-39)50-28-22-40(34-56-50)18-20-42-24-30-52(58-36-42)54-32-26-46(38-60-54)48-16-10-8-14-44(48)12-6-4-2;;;/h3*3-4,7-10,13-16,21-38H,1-2,5-6,11-12,17-20H2;;;/q;;;3*+2
InChIKeyPXZZFANAWOMHJJ-UHFFFAOYSA-N
XLogP36.59
TPSA232.02 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds51
Heavy Atoms183
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002510.59
LogP ≤ 536.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tris(5-(2-but-3-enylphenyl)-2-[5-[2-[6-[5-[2-[6-[5-(2-but-3-enylphenyl)-2-pyridinyl]-3-pyridinyl]ethyl]-2-pyridinyl]-3-pyridinyl]ethyl]-2-pyridinyl]pyridine);tris(iron(2+)) with MolForge

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Related Compounds

4,4'-Diphenyl-2,2'-bipyridine
CID 80259
4'-(4-Pyridyl)-2,2':6',2''-terpyridine
CID 11438308
2,6-Bis(2-pyridyl)-4-phenylpyridine
CID 4407216
2-Phenyl-5-[(5-phenyl-3-pyridinyl)methyl]pyridine
CID 73356736
2,2':4',2''-Terpyridine, 6'-(2-pyridinyl)-
CID 9972674
3-Phenyl-1-[5-[2,4,5-tris[5-(3-phenylpyridin-1-ium-1-yl)pent-1-ynyl]phenyl]pent-4-ynyl]pyridin-1-ium tetrabromide
CID 44158944
3-Benzyl-1-[5-[2,4,5-tris[5-(3-benzylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]pyridin-1-ium tetrabromide
CID 44159304
2-[5-[2,4,5-Tris(5-isoquinolin-2-ium-2-ylpentyl)phenyl]pentyl]isoquinolin-2-ium tetrabromide
CID 44159419
3-Phenyl-1-[5-[2,4,5-tris[5-(3-phenylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]pyridin-1-ium tetrabromide
CID 44159538
4-((6-Phenylpyridin-3-yl)methyl)isoquinoline
CID 57330011
3-[1-Pyridin-3-yl-2-(2-pyridin-4-ylphenyl)ethyl]pyridine
CID 67264950
3-[2-(2,2-Dipyridin-3-ylethyl)phenyl]pyridine
CID 67265132

Frequently Asked Questions

What is the IUPAC name of tris(5-(2-but-3-enylphenyl)-2-[5-[2-[6-[5-[2-[6-[5-(2-but-3-enylphenyl)-2-pyridinyl]-3-pyridinyl]ethyl]-2-pyridinyl]-3-pyridinyl]ethyl]-2-pyridinyl]pyridine);tris(iron(2+))?
The IUPAC name of tris(5-(2-but-3-enylphenyl)-2-[5-[2-[6-[5-[2-[6-[5-(2-but-3-enylphenyl)-2-pyridinyl]-3-pyridinyl]ethyl]-2-pyridinyl]-3-pyridinyl]ethyl]-2-pyridinyl]pyridine);tris(iron(2+)) (CID 77054839) is tris(5-(2-but-3-enylphenyl)-2-[5-[2-[6-[5-[2-[6-[5-(2-but-3-enylphenyl)-2-pyridinyl]-3-pyridinyl]ethyl]-2-pyridinyl]-3-pyridinyl]ethyl]-2-pyridinyl]pyridine);tris(iron(2+)).
What is the SMILES notation for tris(5-(2-but-3-enylphenyl)-2-[5-[2-[6-[5-[2-[6-[5-(2-but-3-enylphenyl)-2-pyridinyl]-3-pyridinyl]ethyl]-2-pyridinyl]-3-pyridinyl]ethyl]-2-pyridinyl]pyridine);tris(iron(2+))?
The canonical SMILES for tris(5-(2-but-3-enylphenyl)-2-[5-[2-[6-[5-[2-[6-[5-(2-but-3-enylphenyl)-2-pyridinyl]-3-pyridinyl]ethyl]-2-pyridinyl]-3-pyridinyl]ethyl]-2-pyridinyl]pyridine);tris(iron(2+)) is C=CCCc1ccccc1-c1ccc(-c2ccc(CCc3ccc(-c4ccc(CCc5ccc(-c6ccc(-c7ccccc7CCC=C)cn6)nc5)cn4)nc3)cn2)nc1.C=CCCc1ccccc1-c1ccc(-c2ccc(CCc3ccc(-c4ccc(CCc5ccc(-c6ccc(-c7ccccc7CCC=C)cn6)nc5)cn4)nc3)cn2)nc1.C=CCCc1ccccc1-c1ccc(-c2ccc(CCc3ccc(-c4ccc(CCc5ccc(-c6ccc(-c7ccccc7CCC=C)cn6)nc5)cn4)nc3)cn2)nc1.[Fe+2].[Fe+2].[Fe+2].
What is the InChIKey of tris(5-(2-but-3-enylphenyl)-2-[5-[2-[6-[5-[2-[6-[5-(2-but-3-enylphenyl)-2-pyridinyl]-3-pyridinyl]ethyl]-2-pyridinyl]-3-pyridinyl]ethyl]-2-pyridinyl]pyridine);tris(iron(2+))?
The InChIKey is PXZZFANAWOMHJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C54H48N6.3Fe/c3*1-3-5-11-43-13-7-9-15-47(43)45-25-31-53(59-37-45)51-29-23-41(35-57-51)19-17-39-21-27-49(55-33-39)50-28-22-40(34-56-50)18-20-42-24-30-52(58-36-42)54-32-26-46(38-60-54)48-16-10-8-14-44(48)12-6-4-2;;;/h3*3-4,7-10,13-16,21-38H,1-2,5-6,11-12,17-20H2;;;/q;;;3*+2.
What are the key properties of tris(5-(2-but-3-enylphenyl)-2-[5-[2-[6-[5-[2-[6-[5-(2-but-3-enylphenyl)-2-pyridinyl]-3-pyridinyl]ethyl]-2-pyridinyl]-3-pyridinyl]ethyl]-2-pyridinyl]pyridine);tris(iron(2+))?
tris(5-(2-but-3-enylphenyl)-2-[5-[2-[6-[5-[2-[6-[5-(2-but-3-enylphenyl)-2-pyridinyl]-3-pyridinyl]ethyl]-2-pyridinyl]-3-pyridinyl]ethyl]-2-pyridinyl]pyridine);tris(iron(2+)) has a molecular weight of 2510.59 g/mol, XLogP of 36.59, 51 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tris(5-(2-but-3-enylphenyl)-2-[5-[2-[6-[5-[2-[6-[5-(2-but-3-enylphenyl)-2-pyridinyl]-3-pyridinyl]ethyl]-2-pyridinyl]-3-pyridinyl]ethyl]-2-pyridinyl]pyridine);tris(iron(2+)) is sourced from PubChem (CID 77054839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).