4-[7-[2-[10,20-bis(2,6-dioctoxyphenyl)-15-[2-[7-(4-hexoxyphenyl)-10-hexylphenothiazin-3-yl]ethynyl]-21,23-dihydroporphyrin-5-yl]ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoic acid

C111H127N7O7S2 — CID 132506170

About 4-[7-[2-[10,20-bis(2,6-dioctoxyphenyl)-15-[2-[7-(4-hexoxyphenyl)-10-hexylphenothiazin-3-yl]ethynyl]-21,23-dihydroporphyrin-5-yl]ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoic acid

4-[7-[2-[10,20-bis(2,6-dioctoxyphenyl)-15-[2-[7-(4-hexoxyphenyl)-10-hexylphenothiazin-3-yl]ethynyl]-21,23-dihydroporphyrin-5-yl]ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoic acid (PubChem CID 132506170) has the molecular formula C111H127N7O7S2 and a molecular weight of 1735.41 g/mol. Its IUPAC name is 4-[7-[2-[10,20-bis(2,6-dioctoxyphenyl)-15-[2-[7-(4-hexoxyphenyl)-10-hexylphenothiazin-3-yl]ethynyl]-21,23-dihydroporphyrin-5-yl]ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[7-[2-[10,20-bis(2,6-dioctoxyphenyl)-15-[2-[7-(4-hexoxyphenyl)-10-hexylphenothiazin-3-yl]ethynyl]-21,23-dihydroporphyrin-5-yl]ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoic acid
• PubChem CID: 132506170
• Molecular Formula: C111H127N7O7S2
• Molecular Weight: 1735.41 g/mol
• Exact Mass: 1733.92
• IUPAC Name: 4-[7-[2-[10,20-bis(2,6-dioctoxyphenyl)-15-[2-[7-(4-hexoxyphenyl)-10-hexylphenothiazin-3-yl]ethynyl]-21,23-dihydroporphyrin-5-yl]ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoic acid
• SMILES: CCCCCCCCOc1cccc(OCCCCCCCC)c1-c1c2nc(c(C#Cc3ccc(-c4ccc(C(=O)O)cc4)c4nsnc34)c3ccc([nH]3)c(-c3c(OCCCCCCCC)cccc3OCCCCCCCC)c3nc(c(C#Cc4ccc5c(c4)Sc4cc(-c6ccc(OCCCCCC)cc6)ccc4N5CCCCCC)c4ccc1[nH]4)C=C3)C=C2
• InChI: InChI=1S/C111H127N7O7S2/c1-7-13-19-25-29-35-73-122-99-41-39-42-100(123-74-36-30-26-20-14-8-2)107(99)105-93-65-61-89(112-93)87(58-45-79-46-69-97-103(77-79)126-104-78-84(55-70-98(104)118(97)71-33-23-17-11-5)80-51-56-85(57-52-80)121-72-34-24-18-12-6)90-62-66-94(113-90)106(108-101(124-75-37-31-27-21-15-9-3)43-40-44-102(108)125-76-38-32-28-22-16-10-4)96-68-64-92(115-96)88(91-63-67-95(105)114-91)60-54-82-53-59-86(110-109(82)116-127-117-110)81-47-49-83(50-48-81)111(119)120/h39-44,46-53,55-57,59,61-70,77-78,112,115H,7-38,71-76H2,1-6H3,(H,119,120)/b89-87-,90-87-,91-88-,92-88-,105-93+,105-95+,106-94+,106-96+
• InChIKey: HTJKITLTZHVWOA-LIVNZLHESA-N
• XLogP: 30.93
• TPSA: 169.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 48
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1735.41
LogP ≤ 5	30.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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 4-[7-[2-[10,20-bis(2,6-dioctoxyphenyl)-15-[2-[7-(4-hexoxyphenyl)-10-hexylphenothiazin-3-yl]ethynyl]-21,23-dihydroporphyrin-5-yl]ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoic acid?

The IUPAC name of 4-[7-[2-[10,20-bis(2,6-dioctoxyphenyl)-15-[2-[7-(4-hexoxyphenyl)-10-hexylphenothiazin-3-yl]ethynyl]-21,23-dihydroporphyrin-5-yl]ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoic acid (CID 132506170) is 4-[7-[2-[10,20-bis(2,6-dioctoxyphenyl)-15-[2-[7-(4-hexoxyphenyl)-10-hexylphenothiazin-3-yl]ethynyl]-21,23-dihydroporphyrin-5-yl]ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoic acid.

What is the SMILES notation for 4-[7-[2-[10,20-bis(2,6-dioctoxyphenyl)-15-[2-[7-(4-hexoxyphenyl)-10-hexylphenothiazin-3-yl]ethynyl]-21,23-dihydroporphyrin-5-yl]ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoic acid?

The canonical SMILES for 4-[7-[2-[10,20-bis(2,6-dioctoxyphenyl)-15-[2-[7-(4-hexoxyphenyl)-10-hexylphenothiazin-3-yl]ethynyl]-21,23-dihydroporphyrin-5-yl]ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoic acid is CCCCCCCCOc1cccc(OCCCCCCCC)c1-c1c2nc(c(C#Cc3ccc(-c4ccc(C(=O)O)cc4)c4nsnc34)c3ccc([nH]3)c(-c3c(OCCCCCCCC)cccc3OCCCCCCCC)c3nc(c(C#Cc4ccc5c(c4)Sc4cc(-c6ccc(OCCCCCC)cc6)ccc4N5CCCCCC)c4ccc1[nH]4)C=C3)C=C2.

What is the InChIKey of 4-[7-[2-[10,20-bis(2,6-dioctoxyphenyl)-15-[2-[7-(4-hexoxyphenyl)-10-hexylphenothiazin-3-yl]ethynyl]-21,23-dihydroporphyrin-5-yl]ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoic acid?

The InChIKey is HTJKITLTZHVWOA-LIVNZLHESA-N. The full InChI is InChI=1S/C111H127N7O7S2/c1-7-13-19-25-29-35-73-122-99-41-39-42-100(123-74-36-30-26-20-14-8-2)107(99)105-93-65-61-89(112-93)87(58-45-79-46-69-97-103(77-79)126-104-78-84(55-70-98(104)118(97)71-33-23-17-11-5)80-51-56-85(57-52-80)121-72-34-24-18-12-6)90-62-66-94(113-90)106(108-101(124-75-37-31-27-21-15-9-3)43-40-44-102(108)125-76-38-32-28-22-16-10-4)96-68-64-92(115-96)88(91-63-67-95(105)114-91)60-54-82-53-59-86(110-109(82)116-127-117-110)81-47-49-83(50-48-81)111(119)120/h39-44,46-53,55-57,59,61-70,77-78,112,115H,7-38,71-76H2,1-6H3,(H,119,120)/b89-87-,90-87-,91-88-,92-88-,105-93+,105-95+,106-94+,106-96+.

What are the key properties of 4-[7-[2-[10,20-bis(2,6-dioctoxyphenyl)-15-[2-[7-(4-hexoxyphenyl)-10-hexylphenothiazin-3-yl]ethynyl]-21,23-dihydroporphyrin-5-yl]ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoic acid?

4-[7-[2-[10,20-bis(2,6-dioctoxyphenyl)-15-[2-[7-(4-hexoxyphenyl)-10-hexylphenothiazin-3-yl]ethynyl]-21,23-dihydroporphyrin-5-yl]ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoic acid has a molecular weight of 1735.41 g/mol, XLogP of 30.93, 48 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-[2-[10,20-bis(2,6-dioctoxyphenyl)-15-[2-[7-(4-hexoxyphenyl)-10-hexylphenothiazin-3-yl]ethynyl]-21,23-dihydroporphyrin-5-yl]ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoic acid is sourced from PubChem (CID 132506170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).