N,N-didodecyl-4-[2-[15-[2-(4-nitrophenyl)ethynyl]-10,20-diphenyl-21,22-dihydroporphyrin-5-yl]ethynyl]aniline

C72H78N6O2 — CID 101169682

About N,N-didodecyl-4-[2-[15-[2-(4-nitrophenyl)ethynyl]-10,20-diphenyl-21,22-dihydroporphyrin-5-yl]ethynyl]aniline

N,N-didodecyl-4-[2-[15-[2-(4-nitrophenyl)ethynyl]-10,20-diphenyl-21,22-dihydroporphyrin-5-yl]ethynyl]aniline (PubChem CID 101169682) has the molecular formula C72H78N6O2 and a molecular weight of 1059.46 g/mol. Its IUPAC name is N,N-didodecyl-4-[2-[15-[2-(4-nitrophenyl)ethynyl]-10,20-diphenyl-21,22-dihydroporphyrin-5-yl]ethynyl]aniline.

Molecular Properties

• Compound Name: N,N-didodecyl-4-[2-[15-[2-(4-nitrophenyl)ethynyl]-10,20-diphenyl-21,22-dihydroporphyrin-5-yl]ethynyl]aniline
• PubChem CID: 101169682
• Molecular Formula: C72H78N6O2
• Molecular Weight: 1059.46 g/mol
• Exact Mass: 1058.62
• IUPAC Name: N,N-didodecyl-4-[2-[15-[2-(4-nitrophenyl)ethynyl]-10,20-diphenyl-21,22-dihydroporphyrin-5-yl]ethynyl]aniline
• SMILES: CCCCCCCCCCCCN(CCCCCCCCCCCC)c1ccc(C#Cc2c3ccc([nH]3)c(-c3ccccc3)c3nc(c(C#Cc4ccc([N+](=O)[O-])cc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1
• InChI: InChI=1S/C72H78N6O2/c1-3-5-7-9-11-13-15-17-19-27-53-77(54-28-20-18-16-14-12-10-8-6-4-2)59-39-33-55(34-40-59)37-43-61-63-45-49-67(73-63)71(57-29-23-21-24-30-57)69-51-47-65(75-69)62(44-38-56-35-41-60(42-36-56)78(79)80)66-48-52-70(76-66)72(58-31-25-22-26-32-58)68-50-46-64(61)74-68/h21-26,29-36,39-42,45-52,73-74H,3-20,27-28,53-54H2,1-2H3/b63-61-,64-61-,65-62-,66-62-,71-67-,71-69-,72-68-,72-70-
• InChIKey: PHDYGYVKGAOILZ-AZWNRFTPSA-N
• XLogP: 19.35
• TPSA: 103.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 26
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1059.46
LogP ≤ 5	19.35
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N-didodecyl-4-[2-[15-[2-(4-nitrophenyl)ethynyl]-10,20-diphenyl-21,22-dihydroporphyrin-5-yl]ethynyl]aniline?

The IUPAC name of N,N-didodecyl-4-[2-[15-[2-(4-nitrophenyl)ethynyl]-10,20-diphenyl-21,22-dihydroporphyrin-5-yl]ethynyl]aniline (CID 101169682) is N,N-didodecyl-4-[2-[15-[2-(4-nitrophenyl)ethynyl]-10,20-diphenyl-21,22-dihydroporphyrin-5-yl]ethynyl]aniline.

What is the SMILES notation for N,N-didodecyl-4-[2-[15-[2-(4-nitrophenyl)ethynyl]-10,20-diphenyl-21,22-dihydroporphyrin-5-yl]ethynyl]aniline?

The canonical SMILES for N,N-didodecyl-4-[2-[15-[2-(4-nitrophenyl)ethynyl]-10,20-diphenyl-21,22-dihydroporphyrin-5-yl]ethynyl]aniline is CCCCCCCCCCCCN(CCCCCCCCCCCC)c1ccc(C#Cc2c3ccc([nH]3)c(-c3ccccc3)c3nc(c(C#Cc4ccc([N+](=O)[O-])cc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1.

What is the InChIKey of N,N-didodecyl-4-[2-[15-[2-(4-nitrophenyl)ethynyl]-10,20-diphenyl-21,22-dihydroporphyrin-5-yl]ethynyl]aniline?

The InChIKey is PHDYGYVKGAOILZ-AZWNRFTPSA-N. The full InChI is InChI=1S/C72H78N6O2/c1-3-5-7-9-11-13-15-17-19-27-53-77(54-28-20-18-16-14-12-10-8-6-4-2)59-39-33-55(34-40-59)37-43-61-63-45-49-67(73-63)71(57-29-23-21-24-30-57)69-51-47-65(75-69)62(44-38-56-35-41-60(42-36-56)78(79)80)66-48-52-70(76-66)72(58-31-25-22-26-32-58)68-50-46-64(61)74-68/h21-26,29-36,39-42,45-52,73-74H,3-20,27-28,53-54H2,1-2H3/b63-61-,64-61-,65-62-,66-62-,71-67-,71-69-,72-68-,72-70-.

What are the key properties of N,N-didodecyl-4-[2-[15-[2-(4-nitrophenyl)ethynyl]-10,20-diphenyl-21,22-dihydroporphyrin-5-yl]ethynyl]aniline?

N,N-didodecyl-4-[2-[15-[2-(4-nitrophenyl)ethynyl]-10,20-diphenyl-21,22-dihydroporphyrin-5-yl]ethynyl]aniline has a molecular weight of 1059.46 g/mol, XLogP of 19.35, 26 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-didodecyl-4-[2-[15-[2-(4-nitrophenyl)ethynyl]-10,20-diphenyl-21,22-dihydroporphyrin-5-yl]ethynyl]aniline is sourced from PubChem (CID 101169682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).