dizinc;10-[4-[10,20-bis(3,5-dioctoxyphenyl)porphyrin-22,24-diid-5-yl]buta-1,3-diynyl]-5,15-bis(3,5-dioctoxyphenyl)porphyrin-22,24-diide

C132H166N8O8Zn2 — CID 165368247

IUPACdizinc;10-[4-[10,20-bis(3,5-dioctoxyphenyl)porphyrin-22,24-diid-5-yl]buta-1,3-diynyl]-5,15-bis(3,5-dioctoxyphenyl)porphyrin-22,24-diide
SMILESCCCCCCCCOc1cc(OCCCCCCCC)cc(-c2c3nc(c(C#CC#Cc4c5nc(c(-c6cc(OCCCCCCCC)cc(OCCCCCCCC)c6)c6ccc(cc7nc(c(-c8cc(OCCCCCCCC)cc(OCCCCCCCC)c8)c8ccc4[n-]8)C=C7)[n-]6)C=C5)c4ccc([n-]4)c(-c4cc(OCCCCCCCC)cc(OCCCCCCCC)c4)c4nc(cc5ccc2[n-]5)C=C4)C=C3)c1.[Zn+2].[Zn+2]
InChIInChI=1S/C132H166N8O8.2Zn/c1-9-17-25-33-41-51-77-141-107-85-99(86-108(95-107)142-78-52-42-34-26-18-10-2)129-121-65-61-103(133-121)93-104-62-66-122(134-104)130(100-87-109(143-79-53-43-35-27-19-11-3)96-110(88-100)144-80-54-44-36-28-20-12-4)126-74-70-118(138-126)115(117-69-73-125(129)137-117)59-49-50-60-116-119-71-75-127(139-119)131(101-89-111(145-81-55-45-37-29-21-13-5)97-112(90-101)146-82-56-46-38-30-22-14-6)123-67-63-105(135-123)94-106-64-68-124(136-106)132(128-76-72-120(116)140-128)102-91-113(147-83-57-47-39-31-23-15-7)98-114(92-102)148-84-58-48-40-32-24-16-8;;/h61-76,85-98H,9-48,51-58,77-84H2,1-8H3;;/q-4;2*+2/b103-93-,104-93-,105-94-,106-94-,117-115-,118-115-,119-116-,120-116-,129-121-,129-125-,130-122-,130-126-,131-123-,131-127-,132-124-,132-128-;;
InChIKeyYKBIXQDUTYHEQX-RGBPLFTHSA-N
MW2123.61 g/mol
LogP36.12
Rot. Bonds68

About dizinc;10-[4-[10,20-bis(3,5-dioctoxyphenyl)porphyrin-22,24-diid-5-yl]buta-1,3-diynyl]-5,15-bis(3,5-dioctoxyphenyl)porphyrin-22,24-diide

dizinc;10-[4-[10,20-bis(3,5-dioctoxyphenyl)porphyrin-22,24-diid-5-yl]buta-1,3-diynyl]-5,15-bis(3,5-dioctoxyphenyl)porphyrin-22,24-diide (PubChem CID 165368247) has the molecular formula C132H166N8O8Zn2 and a molecular weight of 2123.61 g/mol. Its IUPAC name is dizinc;10-[4-[10,20-bis(3,5-dioctoxyphenyl)porphyrin-22,24-diid-5-yl]buta-1,3-diynyl]-5,15-bis(3,5-dioctoxyphenyl)porphyrin-22,24-diide.

Molecular Properties

Compound Namedizinc;10-[4-[10,20-bis(3,5-dioctoxyphenyl)porphyrin-22,24-diid-5-yl]buta-1,3-diynyl]-5,15-bis(3,5-dioctoxyphenyl)porphyrin-22,24-diide
PubChem CID165368247
Molecular FormulaC132H166N8O8Zn2
Molecular Weight2123.61 g/mol
Exact Mass2119.14
IUPAC Namedizinc;10-[4-[10,20-bis(3,5-dioctoxyphenyl)porphyrin-22,24-diid-5-yl]buta-1,3-diynyl]-5,15-bis(3,5-dioctoxyphenyl)porphyrin-22,24-diide
SMILESCCCCCCCCOc1cc(OCCCCCCCC)cc(-c2c3nc(c(C#CC#Cc4c5nc(c(-c6cc(OCCCCCCCC)cc(OCCCCCCCC)c6)c6ccc(cc7nc(c(-c8cc(OCCCCCCCC)cc(OCCCCCCCC)c8)c8ccc4[n-]8)C=C7)[n-]6)C=C5)c4ccc([n-]4)c(-c4cc(OCCCCCCCC)cc(OCCCCCCCC)c4)c4nc(cc5ccc2[n-]5)C=C4)C=C3)c1.[Zn+2].[Zn+2]
InChIInChI=1S/C132H166N8O8.2Zn/c1-9-17-25-33-41-51-77-141-107-85-99(86-108(95-107)142-78-52-42-34-26-18-10-2)129-121-65-61-103(133-121)93-104-62-66-122(134-104)130(100-87-109(143-79-53-43-35-27-19-11-3)96-110(88-100)144-80-54-44-36-28-20-12-4)126-74-70-118(138-126)115(117-69-73-125(129)137-117)59-49-50-60-116-119-71-75-127(139-119)131(101-89-111(145-81-55-45-37-29-21-13-5)97-112(90-101)146-82-56-46-38-30-22-14-6)123-67-63-105(135-123)94-106-64-68-124(136-106)132(128-76-72-120(116)140-128)102-91-113(147-83-57-47-39-31-23-15-7)98-114(92-102)148-84-58-48-40-32-24-16-8;;/h61-76,85-98H,9-48,51-58,77-84H2,1-8H3;;/q-4;2*+2/b103-93-,104-93-,105-94-,106-94-,117-115-,118-115-,119-116-,120-116-,129-121-,129-125-,130-122-,130-126-,131-123-,131-127-,132-124-,132-128-;;
InChIKeyYKBIXQDUTYHEQX-RGBPLFTHSA-N
XLogP36.12
TPSA181.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds68
Heavy Atoms150
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002123.61
LogP ≤ 536.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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'}

Analyze dizinc;10-[4-[10,20-bis(3,5-dioctoxyphenyl)porphyrin-22,24-diid-5-yl]buta-1,3-diynyl]-5,15-bis(3,5-dioctoxyphenyl)porphyrin-22,24-diide with MolForge

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Related Compounds

5,10,15,20-Tetrakis(3,5-dimethoxyphenyl)-21,22,23,24-tetrahydroporphyrin
CID 91292093
(5,10,15,20-Tetrakis(4-((2-ethylhexyl)oxy)phenyl)porphyrin-21-yl)ZINC
CID 11715094
Zinc(2+), [(mu)-[[4,4'-[1,3-butadiyne-1,4-diylbis[[10,20-bis[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-21H,23H-porphine-15,5-diyl-(kappa)N21,(kappa)N22,(kappa)N23,(kappa)N24]]]bis[1-methylpyridiniumato]](4-)]]di-, iodide
CID 25150868
5,15-Bis(3,5-dioctoxyphenyl)-21,22,23,24-tetrahydroporphyrin
CID 91396935
5,10,15,20-Tetrakis[3,5-bis(2-methylbutoxy) phenyl]porphine
CID 138455535
CID 139255724
CID 139255724
Iron(2+);5,10,15,20-tetrakis(3,4,5-trimethoxyphenyl)porphyrin-22,24-diide;nitrite
CID 139255726
Iron(2+);5,10,15,20-tetrakis(3,4,5-trimethoxyphenyl)porphyrin-22,24-diide
CID 139255727
Bis(iron(2+));bis(5,10,15,20-tetrakis(3,4,5-trimethoxyphenyl)porphyrin-22,24-diide);hydrate
CID 139255728
Bis(iron(2+));bis(5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-22,24-diide);hydrate
CID 139255730
2,12-Bis(2,6-dibutoxyphenyl)-22,22-dipropoxy-21,23,24,25-tetraza-22-stannahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaene
CID 139256008
2,12-Bis(2,6-dibutoxyphenyl)-22,22-di(propan-2-yloxy)-21,23,24,25-tetraza-22-stannahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),2,4,6(25),7,9,11,13(24),14,16,18-undecaene
CID 139256009

Frequently Asked Questions

What is the IUPAC name of dizinc;10-[4-[10,20-bis(3,5-dioctoxyphenyl)porphyrin-22,24-diid-5-yl]buta-1,3-diynyl]-5,15-bis(3,5-dioctoxyphenyl)porphyrin-22,24-diide?
The IUPAC name of dizinc;10-[4-[10,20-bis(3,5-dioctoxyphenyl)porphyrin-22,24-diid-5-yl]buta-1,3-diynyl]-5,15-bis(3,5-dioctoxyphenyl)porphyrin-22,24-diide (CID 165368247) is dizinc;10-[4-[10,20-bis(3,5-dioctoxyphenyl)porphyrin-22,24-diid-5-yl]buta-1,3-diynyl]-5,15-bis(3,5-dioctoxyphenyl)porphyrin-22,24-diide.
What is the SMILES notation for dizinc;10-[4-[10,20-bis(3,5-dioctoxyphenyl)porphyrin-22,24-diid-5-yl]buta-1,3-diynyl]-5,15-bis(3,5-dioctoxyphenyl)porphyrin-22,24-diide?
The canonical SMILES for dizinc;10-[4-[10,20-bis(3,5-dioctoxyphenyl)porphyrin-22,24-diid-5-yl]buta-1,3-diynyl]-5,15-bis(3,5-dioctoxyphenyl)porphyrin-22,24-diide is CCCCCCCCOc1cc(OCCCCCCCC)cc(-c2c3nc(c(C#CC#Cc4c5nc(c(-c6cc(OCCCCCCCC)cc(OCCCCCCCC)c6)c6ccc(cc7nc(c(-c8cc(OCCCCCCCC)cc(OCCCCCCCC)c8)c8ccc4[n-]8)C=C7)[n-]6)C=C5)c4ccc([n-]4)c(-c4cc(OCCCCCCCC)cc(OCCCCCCCC)c4)c4nc(cc5ccc2[n-]5)C=C4)C=C3)c1.[Zn+2].[Zn+2].
What is the InChIKey of dizinc;10-[4-[10,20-bis(3,5-dioctoxyphenyl)porphyrin-22,24-diid-5-yl]buta-1,3-diynyl]-5,15-bis(3,5-dioctoxyphenyl)porphyrin-22,24-diide?
The InChIKey is YKBIXQDUTYHEQX-RGBPLFTHSA-N. The full InChI is InChI=1S/C132H166N8O8.2Zn/c1-9-17-25-33-41-51-77-141-107-85-99(86-108(95-107)142-78-52-42-34-26-18-10-2)129-121-65-61-103(133-121)93-104-62-66-122(134-104)130(100-87-109(143-79-53-43-35-27-19-11-3)96-110(88-100)144-80-54-44-36-28-20-12-4)126-74-70-118(138-126)115(117-69-73-125(129)137-117)59-49-50-60-116-119-71-75-127(139-119)131(101-89-111(145-81-55-45-37-29-21-13-5)97-112(90-101)146-82-56-46-38-30-22-14-6)123-67-63-105(135-123)94-106-64-68-124(136-106)132(128-76-72-120(116)140-128)102-91-113(147-83-57-47-39-31-23-15-7)98-114(92-102)148-84-58-48-40-32-24-16-8;;/h61-76,85-98H,9-48,51-58,77-84H2,1-8H3;;/q-4;2*+2/b103-93-,104-93-,105-94-,106-94-,117-115-,118-115-,119-116-,120-116-,129-121-,129-125-,130-122-,130-126-,131-123-,131-127-,132-124-,132-128-;;.
What are the key properties of dizinc;10-[4-[10,20-bis(3,5-dioctoxyphenyl)porphyrin-22,24-diid-5-yl]buta-1,3-diynyl]-5,15-bis(3,5-dioctoxyphenyl)porphyrin-22,24-diide?
dizinc;10-[4-[10,20-bis(3,5-dioctoxyphenyl)porphyrin-22,24-diid-5-yl]buta-1,3-diynyl]-5,15-bis(3,5-dioctoxyphenyl)porphyrin-22,24-diide has a molecular weight of 2123.61 g/mol, XLogP of 36.12, 68 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dizinc;10-[4-[10,20-bis(3,5-dioctoxyphenyl)porphyrin-22,24-diid-5-yl]buta-1,3-diynyl]-5,15-bis(3,5-dioctoxyphenyl)porphyrin-22,24-diide is sourced from PubChem (CID 165368247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).