5-(3,5-ditert-butylphenyl)-15-(4-ethynylphenyl)-2,8,12,18-tetrahexyl-3,7,13,17-tetramethyl-21,22-dihydroporphyrin

C70H94N4 — CID 10677453

About 5-(3,5-ditert-butylphenyl)-15-(4-ethynylphenyl)-2,8,12,18-tetrahexyl-3,7,13,17-tetramethyl-21,22-dihydroporphyrin

5-(3,5-ditert-butylphenyl)-15-(4-ethynylphenyl)-2,8,12,18-tetrahexyl-3,7,13,17-tetramethyl-21,22-dihydroporphyrin (PubChem CID 10677453) has the molecular formula C70H94N4 and a molecular weight of 991.55 g/mol. Its IUPAC name is 5-(3,5-ditert-butylphenyl)-15-(4-ethynylphenyl)-2,8,12,18-tetrahexyl-3,7,13,17-tetramethyl-21,22-dihydroporphyrin.

Molecular Properties

• Compound Name: 5-(3,5-ditert-butylphenyl)-15-(4-ethynylphenyl)-2,8,12,18-tetrahexyl-3,7,13,17-tetramethyl-21,22-dihydroporphyrin
• PubChem CID: 10677453
• Molecular Formula: C70H94N4
• Molecular Weight: 991.55 g/mol
• Exact Mass: 990.75
• IUPAC Name: 5-(3,5-ditert-butylphenyl)-15-(4-ethynylphenyl)-2,8,12,18-tetrahexyl-3,7,13,17-tetramethyl-21,22-dihydroporphyrin
• SMILES: C#Cc1ccc(-c2c3nc(cc4[nH]c(c(C)c4CCCCCC)c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4[nH]c(cc5nc2C(C)=C5CCCCCC)c(CCCCCC)c4C)C(CCCCCC)=C3C)cc1
• InChI: InChI=1S/C70H94N4/c1-16-21-25-29-33-55-46(6)65-63(51-39-37-50(20-5)38-40-51)66-47(7)56(34-30-26-22-17-2)60(72-66)45-62-58(36-32-28-24-19-4)49(9)68(74-62)64(52-41-53(69(10,11)12)43-54(42-52)70(13,14)15)67-48(8)57(35-31-27-23-18-3)61(73-67)44-59(55)71-65/h5,37-45,73-74H,16-19,21-36H2,1-4,6-15H3/b59-44-,60-45-,61-44-,62-45-,65-63-,66-63-,67-64-,68-64-
• InChIKey: XTJVRGKCTYTKBJ-AKHNRCEPSA-N
• XLogP: 20.89
• TPSA: 57.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 22
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	991.55
LogP ≤ 5	20.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

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-(3,5-ditert-butylphenyl)-15-(4-ethynylphenyl)-2,8,12,18-tetrahexyl-3,7,13,17-tetramethyl-21,22-dihydroporphyrin?

The IUPAC name of 5-(3,5-ditert-butylphenyl)-15-(4-ethynylphenyl)-2,8,12,18-tetrahexyl-3,7,13,17-tetramethyl-21,22-dihydroporphyrin (CID 10677453) is 5-(3,5-ditert-butylphenyl)-15-(4-ethynylphenyl)-2,8,12,18-tetrahexyl-3,7,13,17-tetramethyl-21,22-dihydroporphyrin.

What is the SMILES notation for 5-(3,5-ditert-butylphenyl)-15-(4-ethynylphenyl)-2,8,12,18-tetrahexyl-3,7,13,17-tetramethyl-21,22-dihydroporphyrin?

The canonical SMILES for 5-(3,5-ditert-butylphenyl)-15-(4-ethynylphenyl)-2,8,12,18-tetrahexyl-3,7,13,17-tetramethyl-21,22-dihydroporphyrin is C#Cc1ccc(-c2c3nc(cc4[nH]c(c(C)c4CCCCCC)c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4[nH]c(cc5nc2C(C)=C5CCCCCC)c(CCCCCC)c4C)C(CCCCCC)=C3C)cc1.

What is the InChIKey of 5-(3,5-ditert-butylphenyl)-15-(4-ethynylphenyl)-2,8,12,18-tetrahexyl-3,7,13,17-tetramethyl-21,22-dihydroporphyrin?

The InChIKey is XTJVRGKCTYTKBJ-AKHNRCEPSA-N. The full InChI is InChI=1S/C70H94N4/c1-16-21-25-29-33-55-46(6)65-63(51-39-37-50(20-5)38-40-51)66-47(7)56(34-30-26-22-17-2)60(72-66)45-62-58(36-32-28-24-19-4)49(9)68(74-62)64(52-41-53(69(10,11)12)43-54(42-52)70(13,14)15)67-48(8)57(35-31-27-23-18-3)61(73-67)44-59(55)71-65/h5,37-45,73-74H,16-19,21-36H2,1-4,6-15H3/b59-44-,60-45-,61-44-,62-45-,65-63-,66-63-,67-64-,68-64-.

What are the key properties of 5-(3,5-ditert-butylphenyl)-15-(4-ethynylphenyl)-2,8,12,18-tetrahexyl-3,7,13,17-tetramethyl-21,22-dihydroporphyrin?

5-(3,5-ditert-butylphenyl)-15-(4-ethynylphenyl)-2,8,12,18-tetrahexyl-3,7,13,17-tetramethyl-21,22-dihydroporphyrin has a molecular weight of 991.55 g/mol, XLogP of 20.89, 22 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3,5-ditert-butylphenyl)-15-(4-ethynylphenyl)-2,8,12,18-tetrahexyl-3,7,13,17-tetramethyl-21,22-dihydroporphyrin is sourced from PubChem (CID 10677453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).