5-(4-hex-1-ynylphenyl)-10,15,20-tripyridin-2-yl-21,23-dihydroporphyrin

C47H35N7 — CID 136901174

About 5-(4-hex-1-ynylphenyl)-10,15,20-tripyridin-2-yl-21,23-dihydroporphyrin

5-(4-hex-1-ynylphenyl)-10,15,20-tripyridin-2-yl-21,23-dihydroporphyrin (PubChem CID 136901174) has the molecular formula C47H35N7 and a molecular weight of 697.85 g/mol. Its IUPAC name is 5-(4-hex-1-ynylphenyl)-10,15,20-tripyridin-2-yl-21,23-dihydroporphyrin.

Molecular Properties

• Compound Name: 5-(4-hex-1-ynylphenyl)-10,15,20-tripyridin-2-yl-21,23-dihydroporphyrin
• PubChem CID: 136901174
• Molecular Formula: C47H35N7
• Molecular Weight: 697.85 g/mol
• Exact Mass: 697.30
• IUPAC Name: 5-(4-hex-1-ynylphenyl)-10,15,20-tripyridin-2-yl-21,23-dihydroporphyrin
• SMILES: CCCCC#Cc1ccc(-c2c3nc(c(-c4ccccn4)c4ccc([nH]4)c(-c4ccccn4)c4nc(c(-c5ccccn5)c5ccc2[nH]5)C=C4)C=C3)cc1
• InChI: InChI=1S/C47H35N7/c1-2-3-4-5-12-31-16-18-32(19-17-31)44-36-20-22-38(51-36)45(33-13-6-9-28-48-33)40-24-26-42(53-40)47(35-15-8-11-30-50-35)43-27-25-41(54-43)46(34-14-7-10-29-49-34)39-23-21-37(44)52-39/h6-11,13-30,51,54H,2-4H2,1H3/b44-36-,44-37-,45-38-,45-40-,46-39-,46-41-,47-42-,47-43-
• InChIKey: JAUCTFJNFWSYDW-ZQANTMHOSA-N
• XLogP: 11.05
• TPSA: 96.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.85
LogP ≤ 5	11.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(4-hex-1-ynylphenyl)-10,15,20-tripyridin-2-yl-21,23-dihydroporphyrin?

The IUPAC name of 5-(4-hex-1-ynylphenyl)-10,15,20-tripyridin-2-yl-21,23-dihydroporphyrin (CID 136901174) is 5-(4-hex-1-ynylphenyl)-10,15,20-tripyridin-2-yl-21,23-dihydroporphyrin.

What is the SMILES notation for 5-(4-hex-1-ynylphenyl)-10,15,20-tripyridin-2-yl-21,23-dihydroporphyrin?

The canonical SMILES for 5-(4-hex-1-ynylphenyl)-10,15,20-tripyridin-2-yl-21,23-dihydroporphyrin is CCCCC#Cc1ccc(-c2c3nc(c(-c4ccccn4)c4ccc([nH]4)c(-c4ccccn4)c4nc(c(-c5ccccn5)c5ccc2[nH]5)C=C4)C=C3)cc1.

What is the InChIKey of 5-(4-hex-1-ynylphenyl)-10,15,20-tripyridin-2-yl-21,23-dihydroporphyrin?

The InChIKey is JAUCTFJNFWSYDW-ZQANTMHOSA-N. The full InChI is InChI=1S/C47H35N7/c1-2-3-4-5-12-31-16-18-32(19-17-31)44-36-20-22-38(51-36)45(33-13-6-9-28-48-33)40-24-26-42(53-40)47(35-15-8-11-30-50-35)43-27-25-41(54-43)46(34-14-7-10-29-49-34)39-23-21-37(44)52-39/h6-11,13-30,51,54H,2-4H2,1H3/b44-36-,44-37-,45-38-,45-40-,46-39-,46-41-,47-42-,47-43-.

What are the key properties of 5-(4-hex-1-ynylphenyl)-10,15,20-tripyridin-2-yl-21,23-dihydroporphyrin?

5-(4-hex-1-ynylphenyl)-10,15,20-tripyridin-2-yl-21,23-dihydroporphyrin has a molecular weight of 697.85 g/mol, XLogP of 11.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-hex-1-ynylphenyl)-10,15,20-tripyridin-2-yl-21,23-dihydroporphyrin is sourced from PubChem (CID 136901174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).