5-(1-methylimidazol-2-yl)-15-[5-[15-(1-methylimidazol-2-yl)-10,20-bis(3-prop-2-enoxypropyl)-21,23-dihydroporphyrin-5-yl]-3,4-dioctylthiophen-2-yl]-10,20-bis(3-prop-2-enoxypropyl)-21,23-dihydroporphyrin

C92H108N12O4S — CID 136744063

About 5-(1-methylimidazol-2-yl)-15-[5-[15-(1-methylimidazol-2-yl)-10,20-bis(3-prop-2-enoxypropyl)-21,23-dihydroporphyrin-5-yl]-3,4-dioctylthiophen-2-yl]-10,20-bis(3-prop-2-enoxypropyl)-21,23-dihydroporphyrin

5-(1-methylimidazol-2-yl)-15-[5-[15-(1-methylimidazol-2-yl)-10,20-bis(3-prop-2-enoxypropyl)-21,23-dihydroporphyrin-5-yl]-3,4-dioctylthiophen-2-yl]-10,20-bis(3-prop-2-enoxypropyl)-21,23-dihydroporphyrin (PubChem CID 136744063) has the molecular formula C92H108N12O4S and a molecular weight of 1478.02 g/mol. Its IUPAC name is 5-(1-methylimidazol-2-yl)-15-[5-[15-(1-methylimidazol-2-yl)-10,20-bis(3-prop-2-enoxypropyl)-21,23-dihydroporphyrin-5-yl]-3,4-dioctylthiophen-2-yl]-10,20-bis(3-prop-2-enoxypropyl)-21,23-dihydroporphyrin.

Molecular Properties

• Compound Name: 5-(1-methylimidazol-2-yl)-15-[5-[15-(1-methylimidazol-2-yl)-10,20-bis(3-prop-2-enoxypropyl)-21,23-dihydroporphyrin-5-yl]-3,4-dioctylthiophen-2-yl]-10,20-bis(3-prop-2-enoxypropyl)-21,23-dihydroporphyrin
• PubChem CID: 136744063
• Molecular Formula: C92H108N12O4S
• Molecular Weight: 1478.02 g/mol
• Exact Mass: 1476.83
• IUPAC Name: 5-(1-methylimidazol-2-yl)-15-[5-[15-(1-methylimidazol-2-yl)-10,20-bis(3-prop-2-enoxypropyl)-21,23-dihydroporphyrin-5-yl]-3,4-dioctylthiophen-2-yl]-10,20-bis(3-prop-2-enoxypropyl)-21,23-dihydroporphyrin
• SMILES: C=CCOCCCc1c2nc(c(-c3nccn3C)c3ccc([nH]3)c(CCCOCC=C)c3nc(c(-c4sc(-c5c6nc(c(CCCOCC=C)c7ccc([nH]7)c(-c7nccn7C)c7nc(c(CCCOCC=C)c8ccc5[nH]8)C=C7)C=C6)c(CCCCCCCC)c4CCCCCCCC)c4ccc1[nH]4)C=C3)C=C2
• InChI: InChI=1S/C92H108N12O4S/c1-9-15-17-19-21-23-29-63-64(30-24-22-20-18-16-10-2)90(86-79-45-37-71(97-79)67(33-27-61-107-57-13-5)75-41-49-83(101-75)88(92-94-52-54-104(92)8)84-50-42-76(102-84)68(34-28-62-108-58-14-6)72-38-46-80(86)98-72)109-89(63)85-77-43-35-69(95-77)65(31-25-59-105-55-11-3)73-39-47-81(99-73)87(91-93-51-53-103(91)7)82-48-40-74(100-82)66(32-26-60-106-56-12-4)70-36-44-78(85)96-70/h11-14,35-54,95,97,100,102H,3-6,9-10,15-34,55-62H2,1-2,7-8H3/b69-65-,70-66-,71-67-,72-68-,73-65-,74-66-,75-67-,76-68-,85-77+,85-78+,86-79+,86-80+,87-81+,87-82+,88-83+,88-84+
• InChIKey: AYXJKXMOEDUQRM-HVYFIHLDSA-N
• XLogP: 22.17
• TPSA: 187.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 42
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1478.02
LogP ≤ 5	22.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(1-methylimidazol-2-yl)-15-[5-[15-(1-methylimidazol-2-yl)-10,20-bis(3-prop-2-enoxypropyl)-21,23-dihydroporphyrin-5-yl]-3,4-dioctylthiophen-2-yl]-10,20-bis(3-prop-2-enoxypropyl)-21,23-dihydroporphyrin?

The IUPAC name of 5-(1-methylimidazol-2-yl)-15-[5-[15-(1-methylimidazol-2-yl)-10,20-bis(3-prop-2-enoxypropyl)-21,23-dihydroporphyrin-5-yl]-3,4-dioctylthiophen-2-yl]-10,20-bis(3-prop-2-enoxypropyl)-21,23-dihydroporphyrin (CID 136744063) is 5-(1-methylimidazol-2-yl)-15-[5-[15-(1-methylimidazol-2-yl)-10,20-bis(3-prop-2-enoxypropyl)-21,23-dihydroporphyrin-5-yl]-3,4-dioctylthiophen-2-yl]-10,20-bis(3-prop-2-enoxypropyl)-21,23-dihydroporphyrin.

What is the SMILES notation for 5-(1-methylimidazol-2-yl)-15-[5-[15-(1-methylimidazol-2-yl)-10,20-bis(3-prop-2-enoxypropyl)-21,23-dihydroporphyrin-5-yl]-3,4-dioctylthiophen-2-yl]-10,20-bis(3-prop-2-enoxypropyl)-21,23-dihydroporphyrin?

The canonical SMILES for 5-(1-methylimidazol-2-yl)-15-[5-[15-(1-methylimidazol-2-yl)-10,20-bis(3-prop-2-enoxypropyl)-21,23-dihydroporphyrin-5-yl]-3,4-dioctylthiophen-2-yl]-10,20-bis(3-prop-2-enoxypropyl)-21,23-dihydroporphyrin is C=CCOCCCc1c2nc(c(-c3nccn3C)c3ccc([nH]3)c(CCCOCC=C)c3nc(c(-c4sc(-c5c6nc(c(CCCOCC=C)c7ccc([nH]7)c(-c7nccn7C)c7nc(c(CCCOCC=C)c8ccc5[nH]8)C=C7)C=C6)c(CCCCCCCC)c4CCCCCCCC)c4ccc1[nH]4)C=C3)C=C2.

What is the InChIKey of 5-(1-methylimidazol-2-yl)-15-[5-[15-(1-methylimidazol-2-yl)-10,20-bis(3-prop-2-enoxypropyl)-21,23-dihydroporphyrin-5-yl]-3,4-dioctylthiophen-2-yl]-10,20-bis(3-prop-2-enoxypropyl)-21,23-dihydroporphyrin?

The InChIKey is AYXJKXMOEDUQRM-HVYFIHLDSA-N. The full InChI is InChI=1S/C92H108N12O4S/c1-9-15-17-19-21-23-29-63-64(30-24-22-20-18-16-10-2)90(86-79-45-37-71(97-79)67(33-27-61-107-57-13-5)75-41-49-83(101-75)88(92-94-52-54-104(92)8)84-50-42-76(102-84)68(34-28-62-108-58-14-6)72-38-46-80(86)98-72)109-89(63)85-77-43-35-69(95-77)65(31-25-59-105-55-11-3)73-39-47-81(99-73)87(91-93-51-53-103(91)7)82-48-40-74(100-82)66(32-26-60-106-56-12-4)70-36-44-78(85)96-70/h11-14,35-54,95,97,100,102H,3-6,9-10,15-34,55-62H2,1-2,7-8H3/b69-65-,70-66-,71-67-,72-68-,73-65-,74-66-,75-67-,76-68-,85-77+,85-78+,86-79+,86-80+,87-81+,87-82+,88-83+,88-84+.

What are the key properties of 5-(1-methylimidazol-2-yl)-15-[5-[15-(1-methylimidazol-2-yl)-10,20-bis(3-prop-2-enoxypropyl)-21,23-dihydroporphyrin-5-yl]-3,4-dioctylthiophen-2-yl]-10,20-bis(3-prop-2-enoxypropyl)-21,23-dihydroporphyrin?

5-(1-methylimidazol-2-yl)-15-[5-[15-(1-methylimidazol-2-yl)-10,20-bis(3-prop-2-enoxypropyl)-21,23-dihydroporphyrin-5-yl]-3,4-dioctylthiophen-2-yl]-10,20-bis(3-prop-2-enoxypropyl)-21,23-dihydroporphyrin has a molecular weight of 1478.02 g/mol, XLogP of 22.17, 42 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1-methylimidazol-2-yl)-15-[5-[15-(1-methylimidazol-2-yl)-10,20-bis(3-prop-2-enoxypropyl)-21,23-dihydroporphyrin-5-yl]-3,4-dioctylthiophen-2-yl]-10,20-bis(3-prop-2-enoxypropyl)-21,23-dihydroporphyrin is sourced from PubChem (CID 136744063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).