5-[4-[(E)-hex-1-enyl]phenyl]-10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin

C47H37N7 — CID 135428166

About 5-[4-[(E)-hex-1-enyl]phenyl]-10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin

5-[4-[(E)-hex-1-enyl]phenyl]-10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin (PubChem CID 135428166) has the molecular formula C47H37N7 and a molecular weight of 699.86 g/mol. Its IUPAC name is 5-[4-[(E)-hex-1-enyl]phenyl]-10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin.

Molecular Properties

• Compound Name: 5-[4-[(E)-hex-1-enyl]phenyl]-10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin
• PubChem CID: 135428166
• Molecular Formula: C47H37N7
• Molecular Weight: 699.86 g/mol
• Exact Mass: 699.31
• IUPAC Name: 5-[4-[(E)-hex-1-enyl]phenyl]-10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin
• SMILES: CCCC/C=C/c1ccc(-c2c3nc(c(-c4ccncc4)c4ccc([nH]4)c(-c4ccncc4)c4nc(c(-c5ccncc5)c5ccc2[nH]5)C=C4)C=C3)cc1
• InChI: InChI=1S/C47H37N7/c1-2-3-4-5-6-31-7-9-32(10-8-31)44-36-11-13-38(51-36)45(33-19-25-48-26-20-33)40-15-17-42(53-40)47(35-23-29-50-30-24-35)43-18-16-41(54-43)46(34-21-27-49-28-22-34)39-14-12-37(44)52-39/h5-30,51,54H,2-4H2,1H3/b6-5+,44-36-,44-37-,45-38-,45-40-,46-39-,46-41-,47-42-,47-43-
• InChIKey: CUEOQLHFBKKDDU-XMFDIEBRSA-N
• XLogP: 11.71
• TPSA: 96.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.86
LogP ≤ 5	11.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(E)-hex-1-enyl]phenyl]-10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin?

The IUPAC name of 5-[4-[(E)-hex-1-enyl]phenyl]-10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin (CID 135428166) is 5-[4-[(E)-hex-1-enyl]phenyl]-10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin.

What is the SMILES notation for 5-[4-[(E)-hex-1-enyl]phenyl]-10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin?

The canonical SMILES for 5-[4-[(E)-hex-1-enyl]phenyl]-10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin is CCCC/C=C/c1ccc(-c2c3nc(c(-c4ccncc4)c4ccc([nH]4)c(-c4ccncc4)c4nc(c(-c5ccncc5)c5ccc2[nH]5)C=C4)C=C3)cc1.

What is the InChIKey of 5-[4-[(E)-hex-1-enyl]phenyl]-10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin?

The InChIKey is CUEOQLHFBKKDDU-XMFDIEBRSA-N. The full InChI is InChI=1S/C47H37N7/c1-2-3-4-5-6-31-7-9-32(10-8-31)44-36-11-13-38(51-36)45(33-19-25-48-26-20-33)40-15-17-42(53-40)47(35-23-29-50-30-24-35)43-18-16-41(54-43)46(34-21-27-49-28-22-34)39-14-12-37(44)52-39/h5-30,51,54H,2-4H2,1H3/b6-5+,44-36-,44-37-,45-38-,45-40-,46-39-,46-41-,47-42-,47-43-.

What are the key properties of 5-[4-[(E)-hex-1-enyl]phenyl]-10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin?

5-[4-[(E)-hex-1-enyl]phenyl]-10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin has a molecular weight of 699.86 g/mol, XLogP of 11.71, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[(E)-hex-1-enyl]phenyl]-10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin is sourced from PubChem (CID 135428166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).