5,15-bis[5-(4-hexadecoxy-3-hexadecylphenyl)-5-hexadecylbenzo[b][1]benzosilol-3-yl]-21,23-dihydroporphyrin;5-(4-hexadecoxy-3-hexadecylphenyl)-5-hexadecylbenzo[b][1]benzosilole-3-carbaldehyde;2-(1H-pyrrol-2-ylmethyl)-1H-pyrrole

C228H350N6O4Si3 — CID 159832485

IUPAC5,15-bis[5-(4-hexadecoxy-3-hexadecylphenyl)-5-hexadecylbenzo[b][1]benzosilol-3-yl]-21,23-dihydroporphyrin;5-(4-hexadecoxy-3-hexadecylphenyl)-5-hexadecylbenzo[b][1]benzosilole-3-carbaldehyde;2-(1H-pyrrol-2-ylmethyl)-1H-pyrrole
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.CCCCCCCCCCCCCCCCOc1ccc([Si]2(CCCCCCCCCCCCCCCC)c3ccccc3-c3ccc(C=O)cc32)cc1CCCCCCCCCCCCCCCC.c1c[nH]c(Cc2ccc[nH]2)c1
InChIInChI=1S/C152H230N4O2Si2.C67H110O2Si.C9H10N2/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;1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-48-61-58-62(52-54-65(61)69-55-46-41-38-35-32-29-26-23-20-17-14-11-8-5-2)70(56-47-42-39-36-33-30-27-24-21-18-15-12-9-6-3)66-50-45-44-49-63(66)64-53-51-60(59-68)57-67(64)70;1-3-8(10-5-1)7-9-4-2-6-11-9/h87-90,97-116,121-126,153,156H,7-86,91-96,117-120H2,1-6H3;44-45,49-54,57-59H,4-43,46-48,55-56H2,1-3H3;1-6,10-11H,7H2/b131-125-,132-126-,133-125-,134-126-,151-141-,151-142-,152-143-,152-144-;;
InChIKeyNNQDYEIRRNYKHL-RUCNYRCPSA-N
MW3323.60 g/mol
LogP67.87
Rot. Bonds146

About 5,15-bis[5-(4-hexadecoxy-3-hexadecylphenyl)-5-hexadecylbenzo[b][1]benzosilol-3-yl]-21,23-dihydroporphyrin;5-(4-hexadecoxy-3-hexadecylphenyl)-5-hexadecylbenzo[b][1]benzosilole-3-carbaldehyde;2-(1H-pyrrol-2-ylmethyl)-1H-pyrrole

5,15-bis[5-(4-hexadecoxy-3-hexadecylphenyl)-5-hexadecylbenzo[b][1]benzosilol-3-yl]-21,23-dihydroporphyrin;5-(4-hexadecoxy-3-hexadecylphenyl)-5-hexadecylbenzo[b][1]benzosilole-3-carbaldehyde;2-(1H-pyrrol-2-ylmethyl)-1H-pyrrole (PubChem CID 159832485) has the molecular formula C228H350N6O4Si3 and a molecular weight of 3323.60 g/mol. Its IUPAC name is 5,15-bis[5-(4-hexadecoxy-3-hexadecylphenyl)-5-hexadecylbenzo[b][1]benzosilol-3-yl]-21,23-dihydroporphyrin;5-(4-hexadecoxy-3-hexadecylphenyl)-5-hexadecylbenzo[b][1]benzosilole-3-carbaldehyde;2-(1H-pyrrol-2-ylmethyl)-1H-pyrrole.

Molecular Properties

Compound Name5,15-bis[5-(4-hexadecoxy-3-hexadecylphenyl)-5-hexadecylbenzo[b][1]benzosilol-3-yl]-21,23-dihydroporphyrin;5-(4-hexadecoxy-3-hexadecylphenyl)-5-hexadecylbenzo[b][1]benzosilole-3-carbaldehyde;2-(1H-pyrrol-2-ylmethyl)-1H-pyrrole
PubChem CID159832485
Molecular FormulaC228H350N6O4Si3
Molecular Weight3323.60 g/mol
Exact Mass3320.67
IUPAC Name5,15-bis[5-(4-hexadecoxy-3-hexadecylphenyl)-5-hexadecylbenzo[b][1]benzosilol-3-yl]-21,23-dihydroporphyrin;5-(4-hexadecoxy-3-hexadecylphenyl)-5-hexadecylbenzo[b][1]benzosilole-3-carbaldehyde;2-(1H-pyrrol-2-ylmethyl)-1H-pyrrole
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.CCCCCCCCCCCCCCCCOc1ccc([Si]2(CCCCCCCCCCCCCCCC)c3ccccc3-c3ccc(C=O)cc32)cc1CCCCCCCCCCCCCCCC.c1c[nH]c(Cc2ccc[nH]2)c1
InChIInChI=1S/C152H230N4O2Si2.C67H110O2Si.C9H10N2/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;1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-48-61-58-62(52-54-65(61)69-55-46-41-38-35-32-29-26-23-20-17-14-11-8-5-2)70(56-47-42-39-36-33-30-27-24-21-18-15-12-9-6-3)66-50-45-44-49-63(66)64-53-51-60(59-68)57-67(64)70;1-3-8(10-5-1)7-9-4-2-6-11-9/h87-90,97-116,121-126,153,156H,7-86,91-96,117-120H2,1-6H3;44-45,49-54,57-59H,4-43,46-48,55-56H2,1-3H3;1-6,10-11H,7H2/b131-125-,132-126-,133-125-,134-126-,151-141-,151-142-,152-143-,152-144-;;
InChIKeyNNQDYEIRRNYKHL-RUCNYRCPSA-N
XLogP67.87
TPSA133.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds146
Heavy Atoms241
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5003323.60
LogP ≤ 567.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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2-(6-fluoro-1H-indol-3-yl)ethanamine;N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-1-[3-(2,2,3-trifluorobutoxy)phenyl]methanimine;2-(6-fluoro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine;3-(2,2,3,3-tetrafluoropropoxy)benzaldehyde
CID 157314846
2-(6-fluoro-1H-indol-3-yl)-N,N-bis[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine;2-(6-fluoro-1H-indol-3-yl)ethanamine;N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-1-[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methanimine;6-fluoro-3-[4-[3-(2,2,3,3-tetrafluoropropoxy)phenyl]butyl]-1H-indole;1-methyl-3-(2,2,3,3-tetrafluoropropoxy)benzene;3-(2,2,3,3-tetrafluoropropoxy)benzaldehyde
CID 158444619
5,15-Bis[5-[3-(9-heptylpentacosyl)-4-hexadecoxyphenyl]benzo[b][1]benzosilol-5-yl]-21,22-dihydroporphyrin
CID 89698477
1-[5-[[5-[2-[3-acetyl-5-[1-benzofuran-2-yl-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]ethyl]-1H-pyrrol-2-yl]-(1-benzofuran-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-2-[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(1-benzofuran-2-yl)methyl]-1H-pyrrol-3-yl]ethanone
CID 123720831
2-[3-[4-[15-(4-Methoxyphenyl)-10,20-dipyridin-4-yl-21,23-dihydroporphyrin-5-yl]phenoxy]propyl]isoindole-1,3-dione
CID 136199117
5,15-Bis[5-(4-hexadecoxy-3-hexadecylphenyl)-5-hexadecylbenzo[b][1]benzosilol-3-yl]-21,23-dihydroporphyrin
CID 136635743
5-[5-(3,5-Didecylphenyl)-5-(4-dodecoxy-3-octylphenyl)benzo[b][1]benzosilol-3-yl]-15-[5-(4-dotriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecaynoxy-3-methylphenyl)-5-hexadecylbenzo[b][1]benzosilol-3-yl]-21,23-dihydroporphyrin
CID 136635745
2-[3-[4-[15-[4-(3-Aminopropoxy)phenyl]-10,20-dipyridin-4-yl-21,23-dihydroporphyrin-5-yl]phenoxy]propyl]isoindole-1,3-dione
CID 136642417
4-[15-(4-cyanophenyl)-20-(4-methoxyphenyl)-10-[4-[3-(methylamino)propoxy]phenyl]-21,23-dihydroporphyrin-5-yl]benzonitrile;2-(1H-pyrrol-3-yl)acetaldehyde
CID 143451048
1-[5-[1-benzofuran-2-yl-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone;1-[5-[1-benzofuran-2-yl-(5-methyl-1H-pyrrol-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone;1-[5-[1-benzofuran-2-yl(1H-pyrrol-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
CID 145620371
methyl 2-[5-[3-[4-(2-methoxycarbonylphenyl)-1H-pyrrol-2-yl]phenyl]-1H-pyrrol-3-yl]-5-[3-phenoxy-4-[4-[3-[5-(2-phenoxyphenyl)-1H-pyrrol-3-yl]phenyl]-1H-pyrrol-2-yl]phenyl]benzoate
CID 147833115

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;5-(4-hexadecoxy-3-hexadecylphenyl)-5-hexadecylbenzo[b][1]benzosilole-3-carbaldehyde;2-(1H-pyrrol-2-ylmethyl)-1H-pyrrole?
The IUPAC name of 5,15-bis[5-(4-hexadecoxy-3-hexadecylphenyl)-5-hexadecylbenzo[b][1]benzosilol-3-yl]-21,23-dihydroporphyrin;5-(4-hexadecoxy-3-hexadecylphenyl)-5-hexadecylbenzo[b][1]benzosilole-3-carbaldehyde;2-(1H-pyrrol-2-ylmethyl)-1H-pyrrole (CID 159832485) is 5,15-bis[5-(4-hexadecoxy-3-hexadecylphenyl)-5-hexadecylbenzo[b][1]benzosilol-3-yl]-21,23-dihydroporphyrin;5-(4-hexadecoxy-3-hexadecylphenyl)-5-hexadecylbenzo[b][1]benzosilole-3-carbaldehyde;2-(1H-pyrrol-2-ylmethyl)-1H-pyrrole.
What is the SMILES notation for 5,15-bis[5-(4-hexadecoxy-3-hexadecylphenyl)-5-hexadecylbenzo[b][1]benzosilol-3-yl]-21,23-dihydroporphyrin;5-(4-hexadecoxy-3-hexadecylphenyl)-5-hexadecylbenzo[b][1]benzosilole-3-carbaldehyde;2-(1H-pyrrol-2-ylmethyl)-1H-pyrrole?
The canonical SMILES for 5,15-bis[5-(4-hexadecoxy-3-hexadecylphenyl)-5-hexadecylbenzo[b][1]benzosilol-3-yl]-21,23-dihydroporphyrin;5-(4-hexadecoxy-3-hexadecylphenyl)-5-hexadecylbenzo[b][1]benzosilole-3-carbaldehyde;2-(1H-pyrrol-2-ylmethyl)-1H-pyrrole 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.CCCCCCCCCCCCCCCCOc1ccc([Si]2(CCCCCCCCCCCCCCCC)c3ccccc3-c3ccc(C=O)cc32)cc1CCCCCCCCCCCCCCCC.c1c[nH]c(Cc2ccc[nH]2)c1.
What is the InChIKey of 5,15-bis[5-(4-hexadecoxy-3-hexadecylphenyl)-5-hexadecylbenzo[b][1]benzosilol-3-yl]-21,23-dihydroporphyrin;5-(4-hexadecoxy-3-hexadecylphenyl)-5-hexadecylbenzo[b][1]benzosilole-3-carbaldehyde;2-(1H-pyrrol-2-ylmethyl)-1H-pyrrole?
The InChIKey is NNQDYEIRRNYKHL-RUCNYRCPSA-N. The full InChI is InChI=1S/C152H230N4O2Si2.C67H110O2Si.C9H10N2/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;1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-48-61-58-62(52-54-65(61)69-55-46-41-38-35-32-29-26-23-20-17-14-11-8-5-2)70(56-47-42-39-36-33-30-27-24-21-18-15-12-9-6-3)66-50-45-44-49-63(66)64-53-51-60(59-68)57-67(64)70;1-3-8(10-5-1)7-9-4-2-6-11-9/h87-90,97-116,121-126,153,156H,7-86,91-96,117-120H2,1-6H3;44-45,49-54,57-59H,4-43,46-48,55-56H2,1-3H3;1-6,10-11H,7H2/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-(4-hexadecoxy-3-hexadecylphenyl)-5-hexadecylbenzo[b][1]benzosilole-3-carbaldehyde;2-(1H-pyrrol-2-ylmethyl)-1H-pyrrole?
5,15-bis[5-(4-hexadecoxy-3-hexadecylphenyl)-5-hexadecylbenzo[b][1]benzosilol-3-yl]-21,23-dihydroporphyrin;5-(4-hexadecoxy-3-hexadecylphenyl)-5-hexadecylbenzo[b][1]benzosilole-3-carbaldehyde;2-(1H-pyrrol-2-ylmethyl)-1H-pyrrole has a molecular weight of 3323.60 g/mol, XLogP of 67.87, 146 rotatable bonds, 4 hydrogen bond donors, and 6 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;5-(4-hexadecoxy-3-hexadecylphenyl)-5-hexadecylbenzo[b][1]benzosilole-3-carbaldehyde;2-(1H-pyrrol-2-ylmethyl)-1H-pyrrole is sourced from PubChem (CID 159832485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).