2-[10,20-bis(3,4,5-trihexadecoxyphenyl)-15-(2-trimethylsilylethynyl)-21,23-dihydroporphyrin-5-yl]ethynyl-trimethylsilane

C138H230N4O6Si2 — CID 142714095

IUPAC2-[10,20-bis(3,4,5-trihexadecoxyphenyl)-15-(2-trimethylsilylethynyl)-21,23-dihydroporphyrin-5-yl]ethynyl-trimethylsilane
SMILESCCCCCCCCCCCCCCCCOc1cc(-c2c3nc(c(C#C[Si](C)(C)C)c4ccc([nH]4)c(-c4cc(OCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCC)c4)c4nc(c(C#C[Si](C)(C)C)c5ccc2[nH]5)C=C4)C=C3)cc(OCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCC
InChIInChI=1S/C138H230N4O6Si2/c1-13-19-25-31-37-43-49-55-61-67-73-79-85-91-107-143-131-115-119(116-132(144-108-92-86-80-74-68-62-56-50-44-38-32-26-20-14-2)137(131)147-111-95-89-83-77-71-65-59-53-47-41-35-29-23-17-5)135-127-101-97-123(139-127)121(105-113-149(7,8)9)125-99-103-129(141-125)136(130-104-100-126(142-130)122(106-114-150(10,11)12)124-98-102-128(135)140-124)120-117-133(145-109-93-87-81-75-69-63-57-51-45-39-33-27-21-15-3)138(148-112-96-90-84-78-72-66-60-54-48-42-36-30-24-18-6)134(118-120)146-110-94-88-82-76-70-64-58-52-46-40-34-28-22-16-4/h97-104,115-118,139,142H,13-96,107-112H2,1-12H3/b123-121-,124-122-,125-121-,126-122-,135-127-,135-128-,136-129-,136-130-
InChIKeySAVVRZJNFROFKD-UIMYGDSMSA-N
MW2097.55 g/mol
LogP45.61
Rot. Bonds98

About 2-[10,20-bis(3,4,5-trihexadecoxyphenyl)-15-(2-trimethylsilylethynyl)-21,23-dihydroporphyrin-5-yl]ethynyl-trimethylsilane

2-[10,20-bis(3,4,5-trihexadecoxyphenyl)-15-(2-trimethylsilylethynyl)-21,23-dihydroporphyrin-5-yl]ethynyl-trimethylsilane (PubChem CID 142714095) has the molecular formula C138H230N4O6Si2 and a molecular weight of 2097.55 g/mol. Its IUPAC name is 2-[10,20-bis(3,4,5-trihexadecoxyphenyl)-15-(2-trimethylsilylethynyl)-21,23-dihydroporphyrin-5-yl]ethynyl-trimethylsilane.

Molecular Properties

Compound Name2-[10,20-bis(3,4,5-trihexadecoxyphenyl)-15-(2-trimethylsilylethynyl)-21,23-dihydroporphyrin-5-yl]ethynyl-trimethylsilane
PubChem CID142714095
Molecular FormulaC138H230N4O6Si2
Molecular Weight2097.55 g/mol
Exact Mass2095.74
IUPAC Name2-[10,20-bis(3,4,5-trihexadecoxyphenyl)-15-(2-trimethylsilylethynyl)-21,23-dihydroporphyrin-5-yl]ethynyl-trimethylsilane
SMILESCCCCCCCCCCCCCCCCOc1cc(-c2c3nc(c(C#C[Si](C)(C)C)c4ccc([nH]4)c(-c4cc(OCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCC)c4)c4nc(c(C#C[Si](C)(C)C)c5ccc2[nH]5)C=C4)C=C3)cc(OCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCC
InChIInChI=1S/C138H230N4O6Si2/c1-13-19-25-31-37-43-49-55-61-67-73-79-85-91-107-143-131-115-119(116-132(144-108-92-86-80-74-68-62-56-50-44-38-32-26-20-14-2)137(131)147-111-95-89-83-77-71-65-59-53-47-41-35-29-23-17-5)135-127-101-97-123(139-127)121(105-113-149(7,8)9)125-99-103-129(141-125)136(130-104-100-126(142-130)122(106-114-150(10,11)12)124-98-102-128(135)140-124)120-117-133(145-109-93-87-81-75-69-63-57-51-45-39-33-27-21-15-3)138(148-112-96-90-84-78-72-66-60-54-48-42-36-30-24-18-6)134(118-120)146-110-94-88-82-76-70-64-58-52-46-40-34-28-22-16-4/h97-104,115-118,139,142H,13-96,107-112H2,1-12H3/b123-121-,124-122-,125-121-,126-122-,135-127-,135-128-,136-129-,136-130-
InChIKeySAVVRZJNFROFKD-UIMYGDSMSA-N
XLogP45.61
TPSA112.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds98
Heavy Atoms150
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002097.55
LogP ≤ 545.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5,15-diethynyl-10,20-bis(3,4,5-trioctoxyphenyl)-21,23-dihydroporphyrin
CID 170907192
5,10,15,20-tetrakis(3,4,5-trioctadecoxyphenyl)-21,23-dihydroporphyrin
CID 139249949
2-(4-methoxyphenyl)-3-[15-[2-(4-methoxyphenyl)ethynyl]-10,20-bis(3,4,5-tris-decoxyphenyl)-21,23-dihydroporphyrin-5-yl]buta-1,3-diene-1,1,4,4-tetracarbonitrile
CID 136798582
5,10,15,20-tetrakis[4-hexoxy-3,5-di(propan-2-yl)phenyl]-21,23-dihydroporphyrin
CID 136711243
5,15-bis[2-(4-butylphenyl)ethynyl]-10,20-bis(3,5-dioctoxyphenyl)-21,23-dihydroporphyrin
CID 136746054
5,10,15,20-tetrakis(4-octoxyphenyl)-21,22-dihydroporphyrin
CID 11228608
4-[10,20-bis(4-butoxy-3,5-dimethoxyphenyl)-15-(4-cyanophenyl)-21,23-dihydroporphyrin-5-yl]benzonitrile
CID 137247156
trimethyl-[2-(3,4,5-tridodecoxyphenyl)ethynyl]silane
CID 71375964
5,15-bis(3,4-dihexadecoxyphenyl)-21,23-dihydroporphyrin
CID 136740509
tributyl-[6-[2-tert-butyl-5-[10,15,20-tris[4-tert-butyl-3-[6-(tributylazaniumyl)hexoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]hexyl]azanium
CID 136677878
2-[10,20-bis[3,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-21,23-dihydroporphyrin-5-yl]ethynyl-trimethylsilane
CID 136913144
5,10,15-tris(3,5-dioctoxyphenyl)-20-phenyl-21,23-dihydroporphyrin
CID 136690948

Frequently Asked Questions

What is the IUPAC name of 2-[10,20-bis(3,4,5-trihexadecoxyphenyl)-15-(2-trimethylsilylethynyl)-21,23-dihydroporphyrin-5-yl]ethynyl-trimethylsilane?
The IUPAC name of 2-[10,20-bis(3,4,5-trihexadecoxyphenyl)-15-(2-trimethylsilylethynyl)-21,23-dihydroporphyrin-5-yl]ethynyl-trimethylsilane (CID 142714095) is 2-[10,20-bis(3,4,5-trihexadecoxyphenyl)-15-(2-trimethylsilylethynyl)-21,23-dihydroporphyrin-5-yl]ethynyl-trimethylsilane.
What is the SMILES notation for 2-[10,20-bis(3,4,5-trihexadecoxyphenyl)-15-(2-trimethylsilylethynyl)-21,23-dihydroporphyrin-5-yl]ethynyl-trimethylsilane?
The canonical SMILES for 2-[10,20-bis(3,4,5-trihexadecoxyphenyl)-15-(2-trimethylsilylethynyl)-21,23-dihydroporphyrin-5-yl]ethynyl-trimethylsilane is CCCCCCCCCCCCCCCCOc1cc(-c2c3nc(c(C#C[Si](C)(C)C)c4ccc([nH]4)c(-c4cc(OCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCC)c4)c4nc(c(C#C[Si](C)(C)C)c5ccc2[nH]5)C=C4)C=C3)cc(OCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCC.
What is the InChIKey of 2-[10,20-bis(3,4,5-trihexadecoxyphenyl)-15-(2-trimethylsilylethynyl)-21,23-dihydroporphyrin-5-yl]ethynyl-trimethylsilane?
The InChIKey is SAVVRZJNFROFKD-UIMYGDSMSA-N. The full InChI is InChI=1S/C138H230N4O6Si2/c1-13-19-25-31-37-43-49-55-61-67-73-79-85-91-107-143-131-115-119(116-132(144-108-92-86-80-74-68-62-56-50-44-38-32-26-20-14-2)137(131)147-111-95-89-83-77-71-65-59-53-47-41-35-29-23-17-5)135-127-101-97-123(139-127)121(105-113-149(7,8)9)125-99-103-129(141-125)136(130-104-100-126(142-130)122(106-114-150(10,11)12)124-98-102-128(135)140-124)120-117-133(145-109-93-87-81-75-69-63-57-51-45-39-33-27-21-15-3)138(148-112-96-90-84-78-72-66-60-54-48-42-36-30-24-18-6)134(118-120)146-110-94-88-82-76-70-64-58-52-46-40-34-28-22-16-4/h97-104,115-118,139,142H,13-96,107-112H2,1-12H3/b123-121-,124-122-,125-121-,126-122-,135-127-,135-128-,136-129-,136-130-.
What are the key properties of 2-[10,20-bis(3,4,5-trihexadecoxyphenyl)-15-(2-trimethylsilylethynyl)-21,23-dihydroporphyrin-5-yl]ethynyl-trimethylsilane?
2-[10,20-bis(3,4,5-trihexadecoxyphenyl)-15-(2-trimethylsilylethynyl)-21,23-dihydroporphyrin-5-yl]ethynyl-trimethylsilane has a molecular weight of 2097.55 g/mol, XLogP of 45.61, 98 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[10,20-bis(3,4,5-trihexadecoxyphenyl)-15-(2-trimethylsilylethynyl)-21,23-dihydroporphyrin-5-yl]ethynyl-trimethylsilane is sourced from PubChem (CID 142714095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).