5,15-bis[5-(4-hexadecoxy-3-hexadecylphenyl)-5-hexadecylbenzo[b][1]benzosilol-3-yl]-21,23-dihydroporphyrin

C152H230N4O2Si2 — CID 136635743

IUPAC5,15-bis[5-(4-hexadecoxy-3-hexadecylphenyl)-5-hexadecylbenzo[b][1]benzosilol-3-yl]-21,23-dihydroporphyrin
SMILESCCCCCCCCCCCCCCCCOc1ccc([Si]2(CCCCCCCCCCCCCCCC)c3ccccc3-c3ccc(-c4c5nc(cc6ccc([nH]6)c(-c6ccc7c(c6)[Si](CCCCCCCCCCCCCCCC)(c6ccc(OCCCCCCCCCCCCCCCC)c(CCCCCCCCCCCCCCCC)c6)c6ccccc6-7)c6nc(cc7ccc4[nH]7)C=C6)C=C5)cc32)cc1CCCCCCCCCCCCCCCC
InChIInChI=1S/C152H230N4O2Si2/c1-7-13-19-25-31-37-43-49-55-61-67-73-79-85-95-127-121-135(107-115-145(127)157-117-91-81-75-69-63-57-51-45-39-33-27-21-15-9-3)159(119-93-83-77-71-65-59-53-47-41-35-29-23-17-11-5)147-99-89-87-97-137(147)139-109-101-129(123-149(139)159)151-141-111-103-131(153-141)125-133-105-113-143(155-133)152(144-114-106-134(156-144)126-132-104-112-142(151)154-132)130-102-110-140-138-98-88-90-100-148(138)160(150(140)124-130,120-94-84-78-72-66-60-54-48-42-36-30-24-18-12-6)136-108-116-146(158-118-92-82-76-70-64-58-52-46-40-34-28-22-16-10-4)128(122-136)96-86-80-74-68-62-56-50-44-38-32-26-20-14-8-2/h87-90,97-116,121-126,153,156H,7-86,91-96,117-120H2,1-6H3/b131-125-,132-126-,133-125-,134-126-,151-141-,151-142-,152-143-,152-144-
InChIKeyNKEPQLAPYITQLB-NGDNQTTISA-N
MW2201.71 g/mol
LogP45.62
Rot. Bonds96

About 5,15-bis[5-(4-hexadecoxy-3-hexadecylphenyl)-5-hexadecylbenzo[b][1]benzosilol-3-yl]-21,23-dihydroporphyrin

5,15-bis[5-(4-hexadecoxy-3-hexadecylphenyl)-5-hexadecylbenzo[b][1]benzosilol-3-yl]-21,23-dihydroporphyrin (PubChem CID 136635743) has the molecular formula C152H230N4O2Si2 and a molecular weight of 2201.71 g/mol. Its IUPAC name is 5,15-bis[5-(4-hexadecoxy-3-hexadecylphenyl)-5-hexadecylbenzo[b][1]benzosilol-3-yl]-21,23-dihydroporphyrin.

Molecular Properties

Compound Name5,15-bis[5-(4-hexadecoxy-3-hexadecylphenyl)-5-hexadecylbenzo[b][1]benzosilol-3-yl]-21,23-dihydroporphyrin
PubChem CID136635743
Molecular FormulaC152H230N4O2Si2
Molecular Weight2201.71 g/mol
Exact Mass2199.76
IUPAC Name5,15-bis[5-(4-hexadecoxy-3-hexadecylphenyl)-5-hexadecylbenzo[b][1]benzosilol-3-yl]-21,23-dihydroporphyrin
SMILESCCCCCCCCCCCCCCCCOc1ccc([Si]2(CCCCCCCCCCCCCCCC)c3ccccc3-c3ccc(-c4c5nc(cc6ccc([nH]6)c(-c6ccc7c(c6)[Si](CCCCCCCCCCCCCCCC)(c6ccc(OCCCCCCCCCCCCCCCC)c(CCCCCCCCCCCCCCCC)c6)c6ccccc6-7)c6nc(cc7ccc4[nH]7)C=C6)C=C5)cc32)cc1CCCCCCCCCCCCCCCC
InChIInChI=1S/C152H230N4O2Si2/c1-7-13-19-25-31-37-43-49-55-61-67-73-79-85-95-127-121-135(107-115-145(127)157-117-91-81-75-69-63-57-51-45-39-33-27-21-15-9-3)159(119-93-83-77-71-65-59-53-47-41-35-29-23-17-11-5)147-99-89-87-97-137(147)139-109-101-129(123-149(139)159)151-141-111-103-131(153-141)125-133-105-113-143(155-133)152(144-114-106-134(156-144)126-132-104-112-142(151)154-132)130-102-110-140-138-98-88-90-100-148(138)160(150(140)124-130,120-94-84-78-72-66-60-54-48-42-36-30-24-18-12-6)136-108-116-146(158-118-92-82-76-70-64-58-52-46-40-34-28-22-16-10-4)128(122-136)96-86-80-74-68-62-56-50-44-38-32-26-20-14-8-2/h87-90,97-116,121-126,153,156H,7-86,91-96,117-120H2,1-6H3/b131-125-,132-126-,133-125-,134-126-,151-141-,151-142-,152-143-,152-144-
InChIKeyNKEPQLAPYITQLB-NGDNQTTISA-N
XLogP45.62
TPSA75.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds96
Heavy Atoms160
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002201.71
LogP ≤ 545.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,15-bis[5-(4-hexadecoxy-3-hexadecylphenyl)-5-hexadecylbenzo[b][1]benzosilol-3-yl]-21,23-dihydroporphyrin?
The IUPAC name of 5,15-bis[5-(4-hexadecoxy-3-hexadecylphenyl)-5-hexadecylbenzo[b][1]benzosilol-3-yl]-21,23-dihydroporphyrin (CID 136635743) is 5,15-bis[5-(4-hexadecoxy-3-hexadecylphenyl)-5-hexadecylbenzo[b][1]benzosilol-3-yl]-21,23-dihydroporphyrin.
What is the SMILES notation for 5,15-bis[5-(4-hexadecoxy-3-hexadecylphenyl)-5-hexadecylbenzo[b][1]benzosilol-3-yl]-21,23-dihydroporphyrin?
The canonical SMILES for 5,15-bis[5-(4-hexadecoxy-3-hexadecylphenyl)-5-hexadecylbenzo[b][1]benzosilol-3-yl]-21,23-dihydroporphyrin is CCCCCCCCCCCCCCCCOc1ccc([Si]2(CCCCCCCCCCCCCCCC)c3ccccc3-c3ccc(-c4c5nc(cc6ccc([nH]6)c(-c6ccc7c(c6)[Si](CCCCCCCCCCCCCCCC)(c6ccc(OCCCCCCCCCCCCCCCC)c(CCCCCCCCCCCCCCCC)c6)c6ccccc6-7)c6nc(cc7ccc4[nH]7)C=C6)C=C5)cc32)cc1CCCCCCCCCCCCCCCC.
What is the InChIKey of 5,15-bis[5-(4-hexadecoxy-3-hexadecylphenyl)-5-hexadecylbenzo[b][1]benzosilol-3-yl]-21,23-dihydroporphyrin?
The InChIKey is NKEPQLAPYITQLB-NGDNQTTISA-N. The full InChI is InChI=1S/C152H230N4O2Si2/c1-7-13-19-25-31-37-43-49-55-61-67-73-79-85-95-127-121-135(107-115-145(127)157-117-91-81-75-69-63-57-51-45-39-33-27-21-15-9-3)159(119-93-83-77-71-65-59-53-47-41-35-29-23-17-11-5)147-99-89-87-97-137(147)139-109-101-129(123-149(139)159)151-141-111-103-131(153-141)125-133-105-113-143(155-133)152(144-114-106-134(156-144)126-132-104-112-142(151)154-132)130-102-110-140-138-98-88-90-100-148(138)160(150(140)124-130,120-94-84-78-72-66-60-54-48-42-36-30-24-18-12-6)136-108-116-146(158-118-92-82-76-70-64-58-52-46-40-34-28-22-16-10-4)128(122-136)96-86-80-74-68-62-56-50-44-38-32-26-20-14-8-2/h87-90,97-116,121-126,153,156H,7-86,91-96,117-120H2,1-6H3/b131-125-,132-126-,133-125-,134-126-,151-141-,151-142-,152-143-,152-144-.
What are the key properties of 5,15-bis[5-(4-hexadecoxy-3-hexadecylphenyl)-5-hexadecylbenzo[b][1]benzosilol-3-yl]-21,23-dihydroporphyrin?
5,15-bis[5-(4-hexadecoxy-3-hexadecylphenyl)-5-hexadecylbenzo[b][1]benzosilol-3-yl]-21,23-dihydroporphyrin has a molecular weight of 2201.71 g/mol, XLogP of 45.62, 96 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,15-bis[5-(4-hexadecoxy-3-hexadecylphenyl)-5-hexadecylbenzo[b][1]benzosilol-3-yl]-21,23-dihydroporphyrin is sourced from PubChem (CID 136635743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).