5-[10,20-bis(2-phenylethynyl)-21,23-dihydroporphyrin-5-yl]-10,20-bis(2-phenylethynyl)-15-[4-[10,15,20-tris(2-phenylethynyl)-21,23-dihydroporphyrin-5-yl]phenyl]-21,23-dihydroporphyrin

C122H70N12 — CID 102356047

About 5-[10,20-bis(2-phenylethynyl)-21,23-dihydroporphyrin-5-yl]-10,20-bis(2-phenylethynyl)-15-[4-[10,15,20-tris(2-phenylethynyl)-21,23-dihydroporphyrin-5-yl]phenyl]-21,23-dihydroporphyrin

5-[10,20-bis(2-phenylethynyl)-21,23-dihydroporphyrin-5-yl]-10,20-bis(2-phenylethynyl)-15-[4-[10,15,20-tris(2-phenylethynyl)-21,23-dihydroporphyrin-5-yl]phenyl]-21,23-dihydroporphyrin (PubChem CID 102356047) has the molecular formula C122H70N12 and a molecular weight of 1703.99 g/mol. Its IUPAC name is 5-[10,20-bis(2-phenylethynyl)-21,23-dihydroporphyrin-5-yl]-10,20-bis(2-phenylethynyl)-15-[4-[10,15,20-tris(2-phenylethynyl)-21,23-dihydroporphyrin-5-yl]phenyl]-21,23-dihydroporphyrin.

Molecular Properties

• Compound Name: 5-[10,20-bis(2-phenylethynyl)-21,23-dihydroporphyrin-5-yl]-10,20-bis(2-phenylethynyl)-15-[4-[10,15,20-tris(2-phenylethynyl)-21,23-dihydroporphyrin-5-yl]phenyl]-21,23-dihydroporphyrin
• PubChem CID: 102356047
• Molecular Formula: C122H70N12
• Molecular Weight: 1703.99 g/mol
• Exact Mass: 1702.58
• IUPAC Name: 5-[10,20-bis(2-phenylethynyl)-21,23-dihydroporphyrin-5-yl]-10,20-bis(2-phenylethynyl)-15-[4-[10,15,20-tris(2-phenylethynyl)-21,23-dihydroporphyrin-5-yl]phenyl]-21,23-dihydroporphyrin
• SMILES: C(#Cc1c2nc(c(-c3c4nc(c(C#Cc5ccccc5)c5ccc([nH]5)c(-c5ccc(-c6c7nc(c(C#Cc8ccccc8)c8ccc([nH]8)c(C#Cc8ccccc8)c8nc(c(C#Cc9ccccc9)c9ccc6[nH]9)C=C8)C=C7)cc5)c5nc(c(C#Cc6ccccc6)c6ccc3[nH]6)C=C5)C=C4)c3ccc([nH]3)c(C#Cc3ccccc3)c3nc(cc4ccc1[nH]4)C=C3)C=C2)c1ccccc1
• InChI: InChI=1S/C122H70N12/c1-8-22-79(23-9-1)36-49-90-97-56-47-88(123-97)78-89-48-57-98(124-89)91(50-37-80-24-10-2-11-25-80)104-67-75-116(132-104)121(115-74-66-103(90)131-115)122-117-76-68-109(133-117)95(54-41-84-32-18-6-19-33-84)107-64-72-113(129-107)120(114-73-65-108(130-114)96(110-69-77-118(122)134-110)55-42-85-34-20-7-21-35-85)87-45-43-86(44-46-87)119-111-70-62-105(127-111)93(52-39-82-28-14-4-15-29-82)101-60-58-99(125-101)92(51-38-81-26-12-3-13-27-81)100-59-61-102(126-100)94(106-63-71-112(119)128-106)53-40-83-30-16-5-17-31-83/h1-35,43-48,56-78,123,125,128-129,132,134H/b88-78-,89-78-,97-90-,98-91-,99-92-,100-92-,101-93-,102-94-,103-90-,104-91-,105-93-,106-94-,107-95-,108-96-,109-95-,110-96-,119-111-,119-112-,120-113-,120-114-,121-115+,121-116+,122-117+,122-118+
• InChIKey: ZRZWQOKYRBSCRD-DPMBBIHQSA-N
• XLogP: 25.39
• TPSA: 172.08 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1703.99
LogP ≤ 5	25.39
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[10,20-bis(2-phenylethynyl)-21,23-dihydroporphyrin-5-yl]-10,20-bis(2-phenylethynyl)-15-[4-[10,15,20-tris(2-phenylethynyl)-21,23-dihydroporphyrin-5-yl]phenyl]-21,23-dihydroporphyrin?

The IUPAC name of 5-[10,20-bis(2-phenylethynyl)-21,23-dihydroporphyrin-5-yl]-10,20-bis(2-phenylethynyl)-15-[4-[10,15,20-tris(2-phenylethynyl)-21,23-dihydroporphyrin-5-yl]phenyl]-21,23-dihydroporphyrin (CID 102356047) is 5-[10,20-bis(2-phenylethynyl)-21,23-dihydroporphyrin-5-yl]-10,20-bis(2-phenylethynyl)-15-[4-[10,15,20-tris(2-phenylethynyl)-21,23-dihydroporphyrin-5-yl]phenyl]-21,23-dihydroporphyrin.

What is the SMILES notation for 5-[10,20-bis(2-phenylethynyl)-21,23-dihydroporphyrin-5-yl]-10,20-bis(2-phenylethynyl)-15-[4-[10,15,20-tris(2-phenylethynyl)-21,23-dihydroporphyrin-5-yl]phenyl]-21,23-dihydroporphyrin?

The canonical SMILES for 5-[10,20-bis(2-phenylethynyl)-21,23-dihydroporphyrin-5-yl]-10,20-bis(2-phenylethynyl)-15-[4-[10,15,20-tris(2-phenylethynyl)-21,23-dihydroporphyrin-5-yl]phenyl]-21,23-dihydroporphyrin is C(#Cc1c2nc(c(-c3c4nc(c(C#Cc5ccccc5)c5ccc([nH]5)c(-c5ccc(-c6c7nc(c(C#Cc8ccccc8)c8ccc([nH]8)c(C#Cc8ccccc8)c8nc(c(C#Cc9ccccc9)c9ccc6[nH]9)C=C8)C=C7)cc5)c5nc(c(C#Cc6ccccc6)c6ccc3[nH]6)C=C5)C=C4)c3ccc([nH]3)c(C#Cc3ccccc3)c3nc(cc4ccc1[nH]4)C=C3)C=C2)c1ccccc1.

What is the InChIKey of 5-[10,20-bis(2-phenylethynyl)-21,23-dihydroporphyrin-5-yl]-10,20-bis(2-phenylethynyl)-15-[4-[10,15,20-tris(2-phenylethynyl)-21,23-dihydroporphyrin-5-yl]phenyl]-21,23-dihydroporphyrin?

The InChIKey is ZRZWQOKYRBSCRD-DPMBBIHQSA-N. The full InChI is InChI=1S/C122H70N12/c1-8-22-79(23-9-1)36-49-90-97-56-47-88(123-97)78-89-48-57-98(124-89)91(50-37-80-24-10-2-11-25-80)104-67-75-116(132-104)121(115-74-66-103(90)131-115)122-117-76-68-109(133-117)95(54-41-84-32-18-6-19-33-84)107-64-72-113(129-107)120(114-73-65-108(130-114)96(110-69-77-118(122)134-110)55-42-85-34-20-7-21-35-85)87-45-43-86(44-46-87)119-111-70-62-105(127-111)93(52-39-82-28-14-4-15-29-82)101-60-58-99(125-101)92(51-38-81-26-12-3-13-27-81)100-59-61-102(126-100)94(106-63-71-112(119)128-106)53-40-83-30-16-5-17-31-83/h1-35,43-48,56-78,123,125,128-129,132,134H/b88-78-,89-78-,97-90-,98-91-,99-92-,100-92-,101-93-,102-94-,103-90-,104-91-,105-93-,106-94-,107-95-,108-96-,109-95-,110-96-,119-111-,119-112-,120-113-,120-114-,121-115+,121-116+,122-117+,122-118+.

What are the key properties of 5-[10,20-bis(2-phenylethynyl)-21,23-dihydroporphyrin-5-yl]-10,20-bis(2-phenylethynyl)-15-[4-[10,15,20-tris(2-phenylethynyl)-21,23-dihydroporphyrin-5-yl]phenyl]-21,23-dihydroporphyrin?

5-[10,20-bis(2-phenylethynyl)-21,23-dihydroporphyrin-5-yl]-10,20-bis(2-phenylethynyl)-15-[4-[10,15,20-tris(2-phenylethynyl)-21,23-dihydroporphyrin-5-yl]phenyl]-21,23-dihydroporphyrin has a molecular weight of 1703.99 g/mol, XLogP of 25.39, 3 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[10,20-bis(2-phenylethynyl)-21,23-dihydroporphyrin-5-yl]-10,20-bis(2-phenylethynyl)-15-[4-[10,15,20-tris(2-phenylethynyl)-21,23-dihydroporphyrin-5-yl]phenyl]-21,23-dihydroporphyrin is sourced from PubChem (CID 102356047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).