hexakis(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);hexakis(iron(2+))

C324H288Fe6N36+12 — CID 77054837

About hexakis(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);hexakis(iron(2+))

hexakis(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);hexakis(iron(2+)) (PubChem CID 77054837) has the molecular formula C324H288Fe6N36+12 and a molecular weight of 5021.19 g/mol. Its IUPAC name is hexakis(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);hexakis(iron(2+)).

Molecular Properties

• Compound Name: hexakis(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);hexakis(iron(2+))
• PubChem CID: 77054837
• Molecular Formula: C324H288Fe6N36+12
• Molecular Weight: 5021.19 g/mol
• Exact Mass: 5017.97
• IUPAC Name: hexakis(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);hexakis(iron(2+))
• SMILES: 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.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].[Fe+2].[Fe+2].[Fe+2]
• InChI: InChI=1S/6C54H48N6.6Fe/c6*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;;;;;;/h6*3-4,7-10,13-16,21-38H,1-2,5-6,11-12,17-20H2;;;;;;/q;;;;;;6*+2
• InChIKey: BCIQHCYMXQHEEZ-UHFFFAOYSA-N
• XLogP: 73.18
• TPSA: 464.04 Ų
• H-Bond Acceptors: 36
• Rotatable Bonds: 102
• Heavy Atoms: 366
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	5021.19
LogP ≤ 5	73.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	36

Frequently Asked Questions

What is the IUPAC name of hexakis(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);hexakis(iron(2+))?

The IUPAC name of hexakis(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);hexakis(iron(2+)) (CID 77054837) is hexakis(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);hexakis(iron(2+)).

What is the SMILES notation for hexakis(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);hexakis(iron(2+))?

The canonical SMILES for hexakis(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);hexakis(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.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].[Fe+2].[Fe+2].[Fe+2].

What is the InChIKey of hexakis(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);hexakis(iron(2+))?

The InChIKey is BCIQHCYMXQHEEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/6C54H48N6.6Fe/c6*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;;;;;;/h6*3-4,7-10,13-16,21-38H,1-2,5-6,11-12,17-20H2;;;;;;/q;;;;;;6*+2.

What are the key properties of hexakis(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);hexakis(iron(2+))?

hexakis(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);hexakis(iron(2+)) has a molecular weight of 5021.19 g/mol, XLogP of 73.18, 102 rotatable bonds, 0 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for hexakis(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);hexakis(iron(2+)) is sourced from PubChem (CID 77054837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).