4-[2-[10,20-bis[3,5-bis(3,3-dimethylbutoxy)phenyl]-15-[2-[4-(dimethylamino)phenyl]ethynyl]-21,23-dihydroporphyrin-5-yl]ethynyl]benzaldehyde

C75H83N5O5 — CID 136679351

About 4-[2-[10,20-bis[3,5-bis(3,3-dimethylbutoxy)phenyl]-15-[2-[4-(dimethylamino)phenyl]ethynyl]-21,23-dihydroporphyrin-5-yl]ethynyl]benzaldehyde

4-[2-[10,20-bis[3,5-bis(3,3-dimethylbutoxy)phenyl]-15-[2-[4-(dimethylamino)phenyl]ethynyl]-21,23-dihydroporphyrin-5-yl]ethynyl]benzaldehyde (PubChem CID 136679351) has the molecular formula C75H83N5O5 and a molecular weight of 1134.52 g/mol. Its IUPAC name is 4-[2-[10,20-bis[3,5-bis(3,3-dimethylbutoxy)phenyl]-15-[2-[4-(dimethylamino)phenyl]ethynyl]-21,23-dihydroporphyrin-5-yl]ethynyl]benzaldehyde.

Molecular Properties

• Compound Name: 4-[2-[10,20-bis[3,5-bis(3,3-dimethylbutoxy)phenyl]-15-[2-[4-(dimethylamino)phenyl]ethynyl]-21,23-dihydroporphyrin-5-yl]ethynyl]benzaldehyde
• PubChem CID: 136679351
• Molecular Formula: C75H83N5O5
• Molecular Weight: 1134.52 g/mol
• Exact Mass: 1133.64
• IUPAC Name: 4-[2-[10,20-bis[3,5-bis(3,3-dimethylbutoxy)phenyl]-15-[2-[4-(dimethylamino)phenyl]ethynyl]-21,23-dihydroporphyrin-5-yl]ethynyl]benzaldehyde
• SMILES: CN(C)c1ccc(C#Cc2c3nc(c(-c4cc(OCCC(C)(C)C)cc(OCCC(C)(C)C)c4)c4ccc([nH]4)c(C#Cc4ccc(C=O)cc4)c4nc(c(-c5cc(OCCC(C)(C)C)cc(OCCC(C)(C)C)c5)c5ccc2[nH]5)C=C4)C=C3)cc1
• InChI: InChI=1S/C75H83N5O5/c1-72(2,3)35-39-82-56-43-53(44-57(47-56)83-40-36-73(4,5)6)70-66-31-27-62(76-66)60(25-21-50-15-17-52(49-81)18-16-50)63-28-32-67(77-63)71(54-45-58(84-41-37-74(7,8)9)48-59(46-54)85-42-38-75(10,11)12)69-34-30-65(79-69)61(64-29-33-68(70)78-64)26-22-51-19-23-55(24-20-51)80(13)14/h15-20,23-24,27-34,43-49,76,79H,35-42H2,1-14H3/b62-60-,63-60-,64-61-,65-61-,70-66-,70-68-,71-67-,71-69-
• InChIKey: OKZFXCPIXSXELH-JMOKUHFQSA-N
• XLogP: 17.93
• TPSA: 114.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1134.52
LogP ≤ 5	17.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[10,20-bis[3,5-bis(3,3-dimethylbutoxy)phenyl]-15-[2-[4-(dimethylamino)phenyl]ethynyl]-21,23-dihydroporphyrin-5-yl]ethynyl]benzaldehyde?

The IUPAC name of 4-[2-[10,20-bis[3,5-bis(3,3-dimethylbutoxy)phenyl]-15-[2-[4-(dimethylamino)phenyl]ethynyl]-21,23-dihydroporphyrin-5-yl]ethynyl]benzaldehyde (CID 136679351) is 4-[2-[10,20-bis[3,5-bis(3,3-dimethylbutoxy)phenyl]-15-[2-[4-(dimethylamino)phenyl]ethynyl]-21,23-dihydroporphyrin-5-yl]ethynyl]benzaldehyde.

What is the SMILES notation for 4-[2-[10,20-bis[3,5-bis(3,3-dimethylbutoxy)phenyl]-15-[2-[4-(dimethylamino)phenyl]ethynyl]-21,23-dihydroporphyrin-5-yl]ethynyl]benzaldehyde?

The canonical SMILES for 4-[2-[10,20-bis[3,5-bis(3,3-dimethylbutoxy)phenyl]-15-[2-[4-(dimethylamino)phenyl]ethynyl]-21,23-dihydroporphyrin-5-yl]ethynyl]benzaldehyde is CN(C)c1ccc(C#Cc2c3nc(c(-c4cc(OCCC(C)(C)C)cc(OCCC(C)(C)C)c4)c4ccc([nH]4)c(C#Cc4ccc(C=O)cc4)c4nc(c(-c5cc(OCCC(C)(C)C)cc(OCCC(C)(C)C)c5)c5ccc2[nH]5)C=C4)C=C3)cc1.

What is the InChIKey of 4-[2-[10,20-bis[3,5-bis(3,3-dimethylbutoxy)phenyl]-15-[2-[4-(dimethylamino)phenyl]ethynyl]-21,23-dihydroporphyrin-5-yl]ethynyl]benzaldehyde?

The InChIKey is OKZFXCPIXSXELH-JMOKUHFQSA-N. The full InChI is InChI=1S/C75H83N5O5/c1-72(2,3)35-39-82-56-43-53(44-57(47-56)83-40-36-73(4,5)6)70-66-31-27-62(76-66)60(25-21-50-15-17-52(49-81)18-16-50)63-28-32-67(77-63)71(54-45-58(84-41-37-74(7,8)9)48-59(46-54)85-42-38-75(10,11)12)69-34-30-65(79-69)61(64-29-33-68(70)78-64)26-22-51-19-23-55(24-20-51)80(13)14/h15-20,23-24,27-34,43-49,76,79H,35-42H2,1-14H3/b62-60-,63-60-,64-61-,65-61-,70-66-,70-68-,71-67-,71-69-.

What are the key properties of 4-[2-[10,20-bis[3,5-bis(3,3-dimethylbutoxy)phenyl]-15-[2-[4-(dimethylamino)phenyl]ethynyl]-21,23-dihydroporphyrin-5-yl]ethynyl]benzaldehyde?

4-[2-[10,20-bis[3,5-bis(3,3-dimethylbutoxy)phenyl]-15-[2-[4-(dimethylamino)phenyl]ethynyl]-21,23-dihydroporphyrin-5-yl]ethynyl]benzaldehyde has a molecular weight of 1134.52 g/mol, XLogP of 17.93, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[10,20-bis[3,5-bis(3,3-dimethylbutoxy)phenyl]-15-[2-[4-(dimethylamino)phenyl]ethynyl]-21,23-dihydroporphyrin-5-yl]ethynyl]benzaldehyde is sourced from PubChem (CID 136679351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).