5,15-bis[2,6-bis(3,3-dimethylbutoxy)phenyl]-10-[2-(2,6-dipyridin-2-yl-4-pyridinyl)ethynyl]-21,23-dihydroporphyrin

C73H79N7O4 — CID 136690897

About 5,15-bis[2,6-bis(3,3-dimethylbutoxy)phenyl]-10-[2-(2,6-dipyridin-2-yl-4-pyridinyl)ethynyl]-21,23-dihydroporphyrin

5,15-bis[2,6-bis(3,3-dimethylbutoxy)phenyl]-10-[2-(2,6-dipyridin-2-yl-4-pyridinyl)ethynyl]-21,23-dihydroporphyrin (PubChem CID 136690897) has the molecular formula C73H79N7O4 and a molecular weight of 1118.48 g/mol. Its IUPAC name is 5,15-bis[2,6-bis(3,3-dimethylbutoxy)phenyl]-10-[2-(2,6-dipyridin-2-yl-4-pyridinyl)ethynyl]-21,23-dihydroporphyrin.

Molecular Properties

• Compound Name: 5,15-bis[2,6-bis(3,3-dimethylbutoxy)phenyl]-10-[2-(2,6-dipyridin-2-yl-4-pyridinyl)ethynyl]-21,23-dihydroporphyrin
• PubChem CID: 136690897
• Molecular Formula: C73H79N7O4
• Molecular Weight: 1118.48 g/mol
• Exact Mass: 1117.62
• IUPAC Name: 5,15-bis[2,6-bis(3,3-dimethylbutoxy)phenyl]-10-[2-(2,6-dipyridin-2-yl-4-pyridinyl)ethynyl]-21,23-dihydroporphyrin
• SMILES: CC(C)(C)CCOc1cccc(OCCC(C)(C)C)c1-c1c2nc(c(C#Cc3cc(-c4ccccn4)nc(-c4ccccn4)c3)c3ccc([nH]3)c(-c3c(OCCC(C)(C)C)cccc3OCCC(C)(C)C)c3nc(cc4ccc1[nH]4)C=C3)C=C2
• InChI: InChI=1S/C73H79N7O4/c1-70(2,3)35-41-81-62-21-17-22-63(82-42-36-71(4,5)6)68(62)66-56-29-26-49(76-56)47-50-27-30-57(77-50)67(69-64(83-43-37-72(7,8)9)23-18-24-65(69)84-44-38-73(10,11)12)59-34-32-53(79-59)51(52-31-33-58(66)78-52)28-25-48-45-60(54-19-13-15-39-74-54)80-61(46-48)55-20-14-16-40-75-55/h13-24,26-27,29-34,39-40,45-47,76,79H,35-38,41-44H2,1-12H3/b49-47-,50-47-,52-51-,53-51-,66-56+,66-58+,67-57+,67-59+
• InChIKey: KEUTWHDKJGATHK-GVVHMKSCSA-N
• XLogP: 18.17
• TPSA: 132.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1118.48
LogP ≤ 5	18.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,15-bis[2,6-bis(3,3-dimethylbutoxy)phenyl]-10-[2-(2,6-dipyridin-2-yl-4-pyridinyl)ethynyl]-21,23-dihydroporphyrin?

The IUPAC name of 5,15-bis[2,6-bis(3,3-dimethylbutoxy)phenyl]-10-[2-(2,6-dipyridin-2-yl-4-pyridinyl)ethynyl]-21,23-dihydroporphyrin (CID 136690897) is 5,15-bis[2,6-bis(3,3-dimethylbutoxy)phenyl]-10-[2-(2,6-dipyridin-2-yl-4-pyridinyl)ethynyl]-21,23-dihydroporphyrin.

What is the SMILES notation for 5,15-bis[2,6-bis(3,3-dimethylbutoxy)phenyl]-10-[2-(2,6-dipyridin-2-yl-4-pyridinyl)ethynyl]-21,23-dihydroporphyrin?

The canonical SMILES for 5,15-bis[2,6-bis(3,3-dimethylbutoxy)phenyl]-10-[2-(2,6-dipyridin-2-yl-4-pyridinyl)ethynyl]-21,23-dihydroporphyrin is CC(C)(C)CCOc1cccc(OCCC(C)(C)C)c1-c1c2nc(c(C#Cc3cc(-c4ccccn4)nc(-c4ccccn4)c3)c3ccc([nH]3)c(-c3c(OCCC(C)(C)C)cccc3OCCC(C)(C)C)c3nc(cc4ccc1[nH]4)C=C3)C=C2.

What is the InChIKey of 5,15-bis[2,6-bis(3,3-dimethylbutoxy)phenyl]-10-[2-(2,6-dipyridin-2-yl-4-pyridinyl)ethynyl]-21,23-dihydroporphyrin?

The InChIKey is KEUTWHDKJGATHK-GVVHMKSCSA-N. The full InChI is InChI=1S/C73H79N7O4/c1-70(2,3)35-41-81-62-21-17-22-63(82-42-36-71(4,5)6)68(62)66-56-29-26-49(76-56)47-50-27-30-57(77-50)67(69-64(83-43-37-72(7,8)9)23-18-24-65(69)84-44-38-73(10,11)12)59-34-32-53(79-59)51(52-31-33-58(66)78-52)28-25-48-45-60(54-19-13-15-39-74-54)80-61(46-48)55-20-14-16-40-75-55/h13-24,26-27,29-34,39-40,45-47,76,79H,35-38,41-44H2,1-12H3/b49-47-,50-47-,52-51-,53-51-,66-56+,66-58+,67-57+,67-59+.

What are the key properties of 5,15-bis[2,6-bis(3,3-dimethylbutoxy)phenyl]-10-[2-(2,6-dipyridin-2-yl-4-pyridinyl)ethynyl]-21,23-dihydroporphyrin?

5,15-bis[2,6-bis(3,3-dimethylbutoxy)phenyl]-10-[2-(2,6-dipyridin-2-yl-4-pyridinyl)ethynyl]-21,23-dihydroporphyrin has a molecular weight of 1118.48 g/mol, XLogP of 18.17, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5,15-bis[2,6-bis(3,3-dimethylbutoxy)phenyl]-10-[2-(2,6-dipyridin-2-yl-4-pyridinyl)ethynyl]-21,23-dihydroporphyrin is sourced from PubChem (CID 136690897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).