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

C88H100N12O8S — CID 136791490

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

5-(1-methylimidazol-2-yl)-15-[5-[15-(1-methylimidazol-2-yl)-10,20-bis(2-prop-2-enoxyethoxy)-21,23-dihydroporphyrin-5-yl]-3,4-dioctylthiophen-2-yl]-10,20-bis(2-prop-2-enoxyethoxy)-21,23-dihydroporphyrin (PubChem CID 136791490) has the molecular formula C88H100N12O8S and a molecular weight of 1485.91 g/mol. Its IUPAC name is 5-(1-methylimidazol-2-yl)-15-[5-[15-(1-methylimidazol-2-yl)-10,20-bis(2-prop-2-enoxyethoxy)-21,23-dihydroporphyrin-5-yl]-3,4-dioctylthiophen-2-yl]-10,20-bis(2-prop-2-enoxyethoxy)-21,23-dihydroporphyrin.

Molecular Properties

• Compound Name: 5-(1-methylimidazol-2-yl)-15-[5-[15-(1-methylimidazol-2-yl)-10,20-bis(2-prop-2-enoxyethoxy)-21,23-dihydroporphyrin-5-yl]-3,4-dioctylthiophen-2-yl]-10,20-bis(2-prop-2-enoxyethoxy)-21,23-dihydroporphyrin
• PubChem CID: 136791490
• Molecular Formula: C88H100N12O8S
• Molecular Weight: 1485.91 g/mol
• Exact Mass: 1484.75
• IUPAC Name: 5-(1-methylimidazol-2-yl)-15-[5-[15-(1-methylimidazol-2-yl)-10,20-bis(2-prop-2-enoxyethoxy)-21,23-dihydroporphyrin-5-yl]-3,4-dioctylthiophen-2-yl]-10,20-bis(2-prop-2-enoxyethoxy)-21,23-dihydroporphyrin
• SMILES: C=CCOCCOc1c2nc(c(-c3nccn3C)c3ccc([nH]3)c(OCCOCC=C)c3nc(c(-c4sc(-c5c6nc(c(OCCOCC=C)c7ccc([nH]7)c(-c7nccn7C)c7nc(c(OCCOCC=C)c8ccc5[nH]8)C=C7)C=C6)c(CCCCCCCC)c4CCCCCCCC)c4ccc1[nH]4)C=C3)C=C2
• InChI: InChI=1S/C88H100N12O8S/c1-9-15-17-19-21-23-25-59-60(26-24-22-20-18-16-10-2)86(78-63-29-37-71(93-63)83(107-57-53-103-49-13-5)75-41-33-67(97-75)80(88-90-44-46-100(88)8)68-34-42-76(98-68)84(72-38-30-64(78)94-72)108-58-54-104-50-14-6)109-85(59)77-61-27-35-69(91-61)81(105-55-51-101-47-11-3)73-39-31-65(95-73)79(87-89-43-45-99(87)7)66-32-40-74(96-66)82(70-36-28-62(77)92-70)106-56-52-102-48-12-4/h11-14,27-46,91,93,96,98H,3-6,9-10,15-26,47-58H2,1-2,7-8H3/b77-61+,77-62+,78-63+,78-64+,79-65+,79-66+,80-67+,80-68+,81-69+,81-73+,82-70+,82-74+,83-71+,83-75+,84-72+,84-76+
• InChIKey: YPAJPYVILCXPHA-NJPCGOGSSA-N
• XLogP: 19.95
• TPSA: 224.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 42
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1485.91
LogP ≤ 5	19.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

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(2-prop-2-enoxyethoxy)-21,23-dihydroporphyrin-5-yl]-3,4-dioctylthiophen-2-yl]-10,20-bis(2-prop-2-enoxyethoxy)-21,23-dihydroporphyrin?

The IUPAC name of 5-(1-methylimidazol-2-yl)-15-[5-[15-(1-methylimidazol-2-yl)-10,20-bis(2-prop-2-enoxyethoxy)-21,23-dihydroporphyrin-5-yl]-3,4-dioctylthiophen-2-yl]-10,20-bis(2-prop-2-enoxyethoxy)-21,23-dihydroporphyrin (CID 136791490) is 5-(1-methylimidazol-2-yl)-15-[5-[15-(1-methylimidazol-2-yl)-10,20-bis(2-prop-2-enoxyethoxy)-21,23-dihydroporphyrin-5-yl]-3,4-dioctylthiophen-2-yl]-10,20-bis(2-prop-2-enoxyethoxy)-21,23-dihydroporphyrin.

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

The canonical SMILES for 5-(1-methylimidazol-2-yl)-15-[5-[15-(1-methylimidazol-2-yl)-10,20-bis(2-prop-2-enoxyethoxy)-21,23-dihydroporphyrin-5-yl]-3,4-dioctylthiophen-2-yl]-10,20-bis(2-prop-2-enoxyethoxy)-21,23-dihydroporphyrin is C=CCOCCOc1c2nc(c(-c3nccn3C)c3ccc([nH]3)c(OCCOCC=C)c3nc(c(-c4sc(-c5c6nc(c(OCCOCC=C)c7ccc([nH]7)c(-c7nccn7C)c7nc(c(OCCOCC=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(2-prop-2-enoxyethoxy)-21,23-dihydroporphyrin-5-yl]-3,4-dioctylthiophen-2-yl]-10,20-bis(2-prop-2-enoxyethoxy)-21,23-dihydroporphyrin?

The InChIKey is YPAJPYVILCXPHA-NJPCGOGSSA-N. The full InChI is InChI=1S/C88H100N12O8S/c1-9-15-17-19-21-23-25-59-60(26-24-22-20-18-16-10-2)86(78-63-29-37-71(93-63)83(107-57-53-103-49-13-5)75-41-33-67(97-75)80(88-90-44-46-100(88)8)68-34-42-76(98-68)84(72-38-30-64(78)94-72)108-58-54-104-50-14-6)109-85(59)77-61-27-35-69(91-61)81(105-55-51-101-47-11-3)73-39-31-65(95-73)79(87-89-43-45-99(87)7)66-32-40-74(96-66)82(70-36-28-62(77)92-70)106-56-52-102-48-12-4/h11-14,27-46,91,93,96,98H,3-6,9-10,15-26,47-58H2,1-2,7-8H3/b77-61+,77-62+,78-63+,78-64+,79-65+,79-66+,80-67+,80-68+,81-69+,81-73+,82-70+,82-74+,83-71+,83-75+,84-72+,84-76+.

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

5-(1-methylimidazol-2-yl)-15-[5-[15-(1-methylimidazol-2-yl)-10,20-bis(2-prop-2-enoxyethoxy)-21,23-dihydroporphyrin-5-yl]-3,4-dioctylthiophen-2-yl]-10,20-bis(2-prop-2-enoxyethoxy)-21,23-dihydroporphyrin has a molecular weight of 1485.91 g/mol, XLogP of 19.95, 42 rotatable bonds, 4 hydrogen bond donors, and 17 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(2-prop-2-enoxyethoxy)-21,23-dihydroporphyrin-5-yl]-3,4-dioctylthiophen-2-yl]-10,20-bis(2-prop-2-enoxyethoxy)-21,23-dihydroporphyrin is sourced from PubChem (CID 136791490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).