(Z)-3-[5-[2-[10,20-bis(2,6-didodecoxyphenyl)-15-[2-[4-(dimethylamino)phenyl]ethynyl]-21,23-dihydroporphyrin-5-yl]ethynyl]thiophen-2-yl]-2-cyanoprop-2-enoic acid

C100H130N6O6S — CID 177425224

About (Z)-3-[5-[2-[10,20-bis(2,6-didodecoxyphenyl)-15-[2-[4-(dimethylamino)phenyl]ethynyl]-21,23-dihydroporphyrin-5-yl]ethynyl]thiophen-2-yl]-2-cyanoprop-2-enoic acid

(Z)-3-[5-[2-[10,20-bis(2,6-didodecoxyphenyl)-15-[2-[4-(dimethylamino)phenyl]ethynyl]-21,23-dihydroporphyrin-5-yl]ethynyl]thiophen-2-yl]-2-cyanoprop-2-enoic acid (PubChem CID 177425224) has the molecular formula C100H130N6O6S and a molecular weight of 1544.24 g/mol. Its IUPAC name is (Z)-3-[5-[2-[10,20-bis(2,6-didodecoxyphenyl)-15-[2-[4-(dimethylamino)phenyl]ethynyl]-21,23-dihydroporphyrin-5-yl]ethynyl]thiophen-2-yl]-2-cyanoprop-2-enoic acid.

Molecular Properties

• Compound Name: (Z)-3-[5-[2-[10,20-bis(2,6-didodecoxyphenyl)-15-[2-[4-(dimethylamino)phenyl]ethynyl]-21,23-dihydroporphyrin-5-yl]ethynyl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
• PubChem CID: 177425224
• Molecular Formula: C100H130N6O6S
• Molecular Weight: 1544.24 g/mol
• Exact Mass: 1542.98
• IUPAC Name: (Z)-3-[5-[2-[10,20-bis(2,6-didodecoxyphenyl)-15-[2-[4-(dimethylamino)phenyl]ethynyl]-21,23-dihydroporphyrin-5-yl]ethynyl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
• SMILES: CCCCCCCCCCCCOc1cccc(OCCCCCCCCCCCC)c1-c1c2nc(c(C#Cc3ccc(/C=C(/C#N)C(=O)O)s3)c3ccc([nH]3)c(-c3c(OCCCCCCCCCCCC)cccc3OCCCCCCCCCCCC)c3nc(c(C#Cc4ccc(N(C)C)cc4)c4ccc1[nH]4)C=C3)C=C2
• InChI: InChI=1S/C100H130N6O6S/c1-7-11-15-19-23-27-31-35-39-43-71-109-92-49-47-50-93(110-72-44-40-36-32-28-24-20-16-12-8-2)98(92)96-88-67-63-84(102-88)82(61-55-77-53-56-79(57-54-77)106(5)6)85-64-68-89(103-85)97(91-70-66-87(105-91)83(86-65-69-90(96)104-86)62-60-80-58-59-81(113-80)75-78(76-101)100(107)108)99-94(111-73-45-41-37-33-29-25-21-17-13-9-3)51-48-52-95(99)112-74-46-42-38-34-30-26-22-18-14-10-4/h47-54,56-59,63-70,75,102,105H,7-46,71-74H2,1-6H3,(H,107,108)/b78-75-,84-82-,85-82-,86-83-,87-83-,96-88+,96-90+,97-89+,97-91+
• InChIKey: ANDGPWHLTMTRJY-UVYFEXHSSA-N
• XLogP: 28.11
• TPSA: 158.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 53
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1544.24
LogP ≤ 5	28.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[5-[2-[10,20-bis(2,6-didodecoxyphenyl)-15-[2-[4-(dimethylamino)phenyl]ethynyl]-21,23-dihydroporphyrin-5-yl]ethynyl]thiophen-2-yl]-2-cyanoprop-2-enoic acid?

The IUPAC name of (Z)-3-[5-[2-[10,20-bis(2,6-didodecoxyphenyl)-15-[2-[4-(dimethylamino)phenyl]ethynyl]-21,23-dihydroporphyrin-5-yl]ethynyl]thiophen-2-yl]-2-cyanoprop-2-enoic acid (CID 177425224) is (Z)-3-[5-[2-[10,20-bis(2,6-didodecoxyphenyl)-15-[2-[4-(dimethylamino)phenyl]ethynyl]-21,23-dihydroporphyrin-5-yl]ethynyl]thiophen-2-yl]-2-cyanoprop-2-enoic acid.

What is the SMILES notation for (Z)-3-[5-[2-[10,20-bis(2,6-didodecoxyphenyl)-15-[2-[4-(dimethylamino)phenyl]ethynyl]-21,23-dihydroporphyrin-5-yl]ethynyl]thiophen-2-yl]-2-cyanoprop-2-enoic acid?

The canonical SMILES for (Z)-3-[5-[2-[10,20-bis(2,6-didodecoxyphenyl)-15-[2-[4-(dimethylamino)phenyl]ethynyl]-21,23-dihydroporphyrin-5-yl]ethynyl]thiophen-2-yl]-2-cyanoprop-2-enoic acid is CCCCCCCCCCCCOc1cccc(OCCCCCCCCCCCC)c1-c1c2nc(c(C#Cc3ccc(/C=C(/C#N)C(=O)O)s3)c3ccc([nH]3)c(-c3c(OCCCCCCCCCCCC)cccc3OCCCCCCCCCCCC)c3nc(c(C#Cc4ccc(N(C)C)cc4)c4ccc1[nH]4)C=C3)C=C2.

What is the InChIKey of (Z)-3-[5-[2-[10,20-bis(2,6-didodecoxyphenyl)-15-[2-[4-(dimethylamino)phenyl]ethynyl]-21,23-dihydroporphyrin-5-yl]ethynyl]thiophen-2-yl]-2-cyanoprop-2-enoic acid?

The InChIKey is ANDGPWHLTMTRJY-UVYFEXHSSA-N. The full InChI is InChI=1S/C100H130N6O6S/c1-7-11-15-19-23-27-31-35-39-43-71-109-92-49-47-50-93(110-72-44-40-36-32-28-24-20-16-12-8-2)98(92)96-88-67-63-84(102-88)82(61-55-77-53-56-79(57-54-77)106(5)6)85-64-68-89(103-85)97(91-70-66-87(105-91)83(86-65-69-90(96)104-86)62-60-80-58-59-81(113-80)75-78(76-101)100(107)108)99-94(111-73-45-41-37-33-29-25-21-17-13-9-3)51-48-52-95(99)112-74-46-42-38-34-30-26-22-18-14-10-4/h47-54,56-59,63-70,75,102,105H,7-46,71-74H2,1-6H3,(H,107,108)/b78-75-,84-82-,85-82-,86-83-,87-83-,96-88+,96-90+,97-89+,97-91+.

What are the key properties of (Z)-3-[5-[2-[10,20-bis(2,6-didodecoxyphenyl)-15-[2-[4-(dimethylamino)phenyl]ethynyl]-21,23-dihydroporphyrin-5-yl]ethynyl]thiophen-2-yl]-2-cyanoprop-2-enoic acid?

(Z)-3-[5-[2-[10,20-bis(2,6-didodecoxyphenyl)-15-[2-[4-(dimethylamino)phenyl]ethynyl]-21,23-dihydroporphyrin-5-yl]ethynyl]thiophen-2-yl]-2-cyanoprop-2-enoic acid has a molecular weight of 1544.24 g/mol, XLogP of 28.11, 53 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[5-[2-[10,20-bis(2,6-didodecoxyphenyl)-15-[2-[4-(dimethylamino)phenyl]ethynyl]-21,23-dihydroporphyrin-5-yl]ethynyl]thiophen-2-yl]-2-cyanoprop-2-enoic acid is sourced from PubChem (CID 177425224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).