zinc;5,15-bis(2-methyl-6-octoxyphenyl)-21,23-dihydroporphyrin;10-bromo-5,15-bis(2-methyl-6-octoxyphenyl)porphyrin-22,24-diide;2-methyl-6-octoxybenzaldehyde;2-(1H-pyrrol-2-ylmethyl)-1H-pyrrole

C125H147BrN10O6Zn — CID 159688115

IUPACzinc;5,15-bis(2-methyl-6-octoxyphenyl)-21,23-dihydroporphyrin;10-bromo-5,15-bis(2-methyl-6-octoxyphenyl)porphyrin-22,24-diide;2-methyl-6-octoxybenzaldehyde;2-(1H-pyrrol-2-ylmethyl)-1H-pyrrole
SMILESCCCCCCCCOc1cccc(C)c1-c1c2nc(c(Br)c3ccc([n-]3)c(-c3c(C)cccc3OCCCCCCCC)c3nc(cc4ccc1[n-]4)C=C3)C=C2.CCCCCCCCOc1cccc(C)c1-c1c2nc(cc3ccc([nH]3)c(-c3c(C)cccc3OCCCCCCCC)c3nc(cc4ccc1[nH]4)C=C3)C=C2.CCCCCCCCOc1cccc(C)c1C=O.[Zn+2].c1c[nH]c(Cc2ccc[nH]2)c1
InChIInChI=1S/C50H55BrN4O2.C50H58N4O2.C16H24O2.C9H10N2.Zn/c1-5-7-9-11-13-15-31-56-44-21-17-19-34(3)46(44)48-38-25-23-36(52-38)33-37-24-26-39(53-37)49(41-28-30-43(55-41)50(51)42-29-27-40(48)54-42)47-35(4)20-18-22-45(47)57-32-16-14-12-10-8-6-2;1-5-7-9-11-13-15-31-55-45-21-17-19-35(3)47(45)49-41-27-23-37(51-41)33-39-25-29-43(53-39)50(44-30-26-40(54-44)34-38-24-28-42(49)52-38)48-36(4)20-18-22-46(48)56-32-16-14-12-10-8-6-2;1-3-4-5-6-7-8-12-18-16-11-9-10-14(2)15(16)13-17;1-3-8(10-5-1)7-9-4-2-6-11-9;/h17-30,33H,5-16,31-32H2,1-4H3;17-30,33-34,51,54H,5-16,31-32H2,1-4H3;9-11,13H,3-8,12H2,1-2H3;1-6,10-11H,7H2;/q-2;;;;+2/b36-33-,37-33-,48-38+,48-40+,49-39+,49-41+,50-42+,50-43+;37-33-,38-34-,39-33-,40-34-,49-41+,49-42+,50-43+,50-44+;;;
InChIKeyMWBDHEMHFQONTP-QZPNKLJYSA-N
MW2030.91 g/mol
LogP34.67
Rot. Bonds47

About zinc;5,15-bis(2-methyl-6-octoxyphenyl)-21,23-dihydroporphyrin;10-bromo-5,15-bis(2-methyl-6-octoxyphenyl)porphyrin-22,24-diide;2-methyl-6-octoxybenzaldehyde;2-(1H-pyrrol-2-ylmethyl)-1H-pyrrole

zinc;5,15-bis(2-methyl-6-octoxyphenyl)-21,23-dihydroporphyrin;10-bromo-5,15-bis(2-methyl-6-octoxyphenyl)porphyrin-22,24-diide;2-methyl-6-octoxybenzaldehyde;2-(1H-pyrrol-2-ylmethyl)-1H-pyrrole (PubChem CID 159688115) has the molecular formula C125H147BrN10O6Zn and a molecular weight of 2030.91 g/mol. Its IUPAC name is zinc;5,15-bis(2-methyl-6-octoxyphenyl)-21,23-dihydroporphyrin;10-bromo-5,15-bis(2-methyl-6-octoxyphenyl)porphyrin-22,24-diide;2-methyl-6-octoxybenzaldehyde;2-(1H-pyrrol-2-ylmethyl)-1H-pyrrole.

Molecular Properties

Compound Namezinc;5,15-bis(2-methyl-6-octoxyphenyl)-21,23-dihydroporphyrin;10-bromo-5,15-bis(2-methyl-6-octoxyphenyl)porphyrin-22,24-diide;2-methyl-6-octoxybenzaldehyde;2-(1H-pyrrol-2-ylmethyl)-1H-pyrrole
PubChem CID159688115
Molecular FormulaC125H147BrN10O6Zn
Molecular Weight2030.91 g/mol
Exact Mass2027.00
IUPAC Namezinc;5,15-bis(2-methyl-6-octoxyphenyl)-21,23-dihydroporphyrin;10-bromo-5,15-bis(2-methyl-6-octoxyphenyl)porphyrin-22,24-diide;2-methyl-6-octoxybenzaldehyde;2-(1H-pyrrol-2-ylmethyl)-1H-pyrrole
SMILESCCCCCCCCOc1cccc(C)c1-c1c2nc(c(Br)c3ccc([n-]3)c(-c3c(C)cccc3OCCCCCCCC)c3nc(cc4ccc1[n-]4)C=C3)C=C2.CCCCCCCCOc1cccc(C)c1-c1c2nc(cc3ccc([nH]3)c(-c3c(C)cccc3OCCCCCCCC)c3nc(cc4ccc1[nH]4)C=C3)C=C2.CCCCCCCCOc1cccc(C)c1C=O.[Zn+2].c1c[nH]c(Cc2ccc[nH]2)c1
InChIInChI=1S/C50H55BrN4O2.C50H58N4O2.C16H24O2.C9H10N2.Zn/c1-5-7-9-11-13-15-31-56-44-21-17-19-34(3)46(44)48-38-25-23-36(52-38)33-37-24-26-39(53-37)49(41-28-30-43(55-41)50(51)42-29-27-40(48)54-42)47-35(4)20-18-22-45(47)57-32-16-14-12-10-8-6-2;1-5-7-9-11-13-15-31-55-45-21-17-19-35(3)47(45)49-41-27-23-37(51-41)33-39-25-29-43(53-39)50(44-30-26-40(54-44)34-38-24-28-42(49)52-38)48-36(4)20-18-22-46(48)56-32-16-14-12-10-8-6-2;1-3-4-5-6-7-8-12-18-16-11-9-10-14(2)15(16)13-17;1-3-8(10-5-1)7-9-4-2-6-11-9;/h17-30,33H,5-16,31-32H2,1-4H3;17-30,33-34,51,54H,5-16,31-32H2,1-4H3;9-11,13H,3-8,12H2,1-2H3;1-6,10-11H,7H2;/q-2;;;;+2/b36-33-,37-33-,48-38+,48-40+,49-39+,49-41+,50-42+,50-43+;37-33-,38-34-,39-33-,40-34-,49-41+,49-42+,50-43+,50-44+;;;
InChIKeyMWBDHEMHFQONTP-QZPNKLJYSA-N
XLogP34.67
TPSA206.14 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds47
Heavy Atoms143
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002030.91
LogP ≤ 534.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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'}

Analyze zinc;5,15-bis(2-methyl-6-octoxyphenyl)-21,23-dihydroporphyrin;10-bromo-5,15-bis(2-methyl-6-octoxyphenyl)porphyrin-22,24-diide;2-methyl-6-octoxybenzaldehyde;2-(1H-pyrrol-2-ylmethyl)-1H-pyrrole with MolForge

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Related Compounds

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-(3,5-didecylphenyl)-5-(4-dodecoxy-3-octylphenyl)benzo[b][1]benzosilole-3-carbaldehyde;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;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]benzosilole-3-carbaldehyde;molecular hydrogen;2-(1H-pyrrol-2-ylmethyl)-1H-pyrrole
CID 157374963
(E)-1-(2-ethoxyphenyl)-3-(1H-indol-2-yl)prop-2-en-1-one;(E)-1-(2-ethoxyphenyl)-3-(1H-indol-5-yl)prop-2-en-1-one;(E)-1-(3-ethoxyphenyl)-3-(1H-indol-2-yl)prop-2-en-1-one;(E)-1-(3-ethoxyphenyl)-3-(1H-indol-5-yl)prop-2-en-1-one;(E)-1-(4-ethoxyphenyl)-3-(1H-indol-2-yl)prop-2-en-1-one;(E)-1-(4-ethoxyphenyl)-3-(1H-indol-5-yl)prop-2-en-1-one
CID 157408280
dipotassium;acetic acid;4-[4-[15-[4-(4-acetyloxybutoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]butyl acetate;4-[4-[15-[4-(4-acetyloxybutoxy)phenyl]porphyrin-22,24-diid-5-yl]phenoxy]butyl acetate;4-bromobutyl acetate;formaldehyde;4-(4-formylphenoxy)butyl acetate;hydride;4-hydroxybenzaldehyde;manganese(2+);methane;oxido formate;1H-pyrrole;2-(1H-pyrrol-2-ylmethyl)-1H-pyrrole
CID 157528902
tripotassium;acetic acid;4-[4-[15-[4-(3-carboxypropoxy)phenyl]porphyrin-22,24-diid-5-yl]phenoxy]butanoic acid;deuterium monohydride;ethanol;ethyl 4-bromobutanoate;ethyl 4-[4-[15-[4-(4-ethoxy-4-oxobutoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]butanoate;ethyl 4-[4-[15-[4-(4-ethoxy-4-oxobutoxy)phenyl]porphyrin-22,24-diid-5-yl]phenoxy]butanoate;ethyl 4-(4-formylphenoxy)butanoate;formaldehyde;hydride;4-hydroxybenzaldehyde;bis(manganese(2+));oxido formate;1H-pyrrole;2-(1H-pyrrol-2-ylmethyl)-1H-pyrrole;hydroxide
CID 157976805
zinc;5,15-bis(3,5-ditert-butylphenyl)-21,22-dihydroporphyrin;10-bromo-5,15-bis(3,5-ditert-butylphenyl)porphyrin-22,24-diide;1,3-ditert-butyl-5-methoxybenzene;2-(1H-pyrrol-2-ylmethyl)-1H-pyrrole
CID 158010260
5,10-bis(2-methoxyphenyl)-15,20-bis(2-methylphenyl)-21,23-dihydroporphyrin;carbanide;cobalt(3+);1,2-dibromoethane;dichloromethane;N,N-dimethylmethanamine;ethane;2-methoxybenzaldehyde;oxolane;1H-pyrrole;5,10,15,20-tetrakis[2-(2-bromoethoxy)phenyl]-21,23-dihydroporphyrin;tribromoborane;trimethyl-[2-[2-[15-[2-[2-(methylamino)ethoxy]phenyl]-20-(2-propoxyphenyl)-10-[2-[2-(trimethylazaniumyl)ethoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]ethyl]azanium;trimethyl-[2-[2-[10-[2-[2-(methylamino)ethoxy]phenyl]-15-(2-propoxyphenyl)-20-[2-[2-(trimethylazaniumyl)ethoxy]phenyl]porphyrin-22,24-diid-5-yl]phenoxy]ethyl]azanium;2-[10,15,20-tris(2-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol;octabromide
CID 158236839
4-bromo-1H-indole;4-(2,3-dihydro-1H-indol-4-yl)-2,3-dihydro-1H-indole;4-[4-[1-(4-formyl-3-methoxybenzoyl)-2,3-dihydroindol-4-yl]-2,3-dihydroindole-1-carbonyl]-2-methoxybenzaldehyde;4-(1H-indol-4-yl)-1H-indole
CID 159310315
5,10-bis(2-methoxyphenyl)-15,20-bis(2-methylphenyl)-21,23-dihydroporphyrin;carbanide;cobalt(3+);1,2-dibromoethane;dichloromethane;N,N-dimethylmethanamine;ethane;methane;2-methoxybenzaldehyde;oxolane;1H-pyrrole;5,10,15,20-tetrakis[2-(2-bromoethoxy)phenyl]-21,23-dihydroporphyrin;tribromoborane;trimethyl-[2-[2-[15-[2-[2-(methylamino)ethoxy]phenyl]-20-(2-propoxyphenyl)-10-[2-[2-(trimethylazaniumyl)ethoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]ethyl]azanium;trimethyl-[2-[2-[10-[2-[2-(methylamino)ethoxy]phenyl]-15-(2-propoxyphenyl)-20-[2-[2-(trimethylazaniumyl)ethoxy]phenyl]porphyrin-22,24-diid-5-yl]phenoxy]ethyl]azanium;2-[10,15,20-tris(2-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol;octabromide
CID 159605158
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
tripotassium;acetic acid;4-[4-[15-[4-(3-carboxypropoxy)phenyl]porphyrin-22,24-diid-5-yl]phenoxy]butanoic acid;1,2-dihydropyrrol-2-ylium;ethyl 4-bromobutanoate;ethyl 4-[4-[15-[4-(4-ethoxy-4-oxobutoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]butanoate;ethyl 4-[4-[15-[4-(4-ethoxy-4-oxobutoxy)phenyl]porphyrin-22,24-diid-5-yl]phenoxy]butanoate;ethyl 4-(4-formylphenoxy)butanoate;formaldehyde;hydride;4-hydroxybenzaldehyde;bis(manganese(2+));methane;oxido formate;2-(1H-pyrrol-2-ylmethyl)-1H-pyrrole;hydroxide
CID 160009940
5,15-bis(2,4-didecoxy-6-methylphenyl)-21,23-dihydroporphyrin;5,15-bis(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin;2-(cyclopenta-1,3-dien-1-ylmethyl)-1H-pyrrole;5,15-dibromo-10,20-bis(3-bromo-2,4-didecoxy-6-methylphenyl)-21,23-dihydroporphyrin;10,20-dibromo-5,15-bis(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin;2,4-didecoxy-6-methylbenzaldehyde;2,4,6-trimethylbenzaldehyde
CID 160221283

Frequently Asked Questions

What is the IUPAC name of zinc;5,15-bis(2-methyl-6-octoxyphenyl)-21,23-dihydroporphyrin;10-bromo-5,15-bis(2-methyl-6-octoxyphenyl)porphyrin-22,24-diide;2-methyl-6-octoxybenzaldehyde;2-(1H-pyrrol-2-ylmethyl)-1H-pyrrole?
The IUPAC name of zinc;5,15-bis(2-methyl-6-octoxyphenyl)-21,23-dihydroporphyrin;10-bromo-5,15-bis(2-methyl-6-octoxyphenyl)porphyrin-22,24-diide;2-methyl-6-octoxybenzaldehyde;2-(1H-pyrrol-2-ylmethyl)-1H-pyrrole (CID 159688115) is zinc;5,15-bis(2-methyl-6-octoxyphenyl)-21,23-dihydroporphyrin;10-bromo-5,15-bis(2-methyl-6-octoxyphenyl)porphyrin-22,24-diide;2-methyl-6-octoxybenzaldehyde;2-(1H-pyrrol-2-ylmethyl)-1H-pyrrole.
What is the SMILES notation for zinc;5,15-bis(2-methyl-6-octoxyphenyl)-21,23-dihydroporphyrin;10-bromo-5,15-bis(2-methyl-6-octoxyphenyl)porphyrin-22,24-diide;2-methyl-6-octoxybenzaldehyde;2-(1H-pyrrol-2-ylmethyl)-1H-pyrrole?
The canonical SMILES for zinc;5,15-bis(2-methyl-6-octoxyphenyl)-21,23-dihydroporphyrin;10-bromo-5,15-bis(2-methyl-6-octoxyphenyl)porphyrin-22,24-diide;2-methyl-6-octoxybenzaldehyde;2-(1H-pyrrol-2-ylmethyl)-1H-pyrrole is CCCCCCCCOc1cccc(C)c1-c1c2nc(c(Br)c3ccc([n-]3)c(-c3c(C)cccc3OCCCCCCCC)c3nc(cc4ccc1[n-]4)C=C3)C=C2.CCCCCCCCOc1cccc(C)c1-c1c2nc(cc3ccc([nH]3)c(-c3c(C)cccc3OCCCCCCCC)c3nc(cc4ccc1[nH]4)C=C3)C=C2.CCCCCCCCOc1cccc(C)c1C=O.[Zn+2].c1c[nH]c(Cc2ccc[nH]2)c1.
What is the InChIKey of zinc;5,15-bis(2-methyl-6-octoxyphenyl)-21,23-dihydroporphyrin;10-bromo-5,15-bis(2-methyl-6-octoxyphenyl)porphyrin-22,24-diide;2-methyl-6-octoxybenzaldehyde;2-(1H-pyrrol-2-ylmethyl)-1H-pyrrole?
The InChIKey is MWBDHEMHFQONTP-QZPNKLJYSA-N. The full InChI is InChI=1S/C50H55BrN4O2.C50H58N4O2.C16H24O2.C9H10N2.Zn/c1-5-7-9-11-13-15-31-56-44-21-17-19-34(3)46(44)48-38-25-23-36(52-38)33-37-24-26-39(53-37)49(41-28-30-43(55-41)50(51)42-29-27-40(48)54-42)47-35(4)20-18-22-45(47)57-32-16-14-12-10-8-6-2;1-5-7-9-11-13-15-31-55-45-21-17-19-35(3)47(45)49-41-27-23-37(51-41)33-39-25-29-43(53-39)50(44-30-26-40(54-44)34-38-24-28-42(49)52-38)48-36(4)20-18-22-46(48)56-32-16-14-12-10-8-6-2;1-3-4-5-6-7-8-12-18-16-11-9-10-14(2)15(16)13-17;1-3-8(10-5-1)7-9-4-2-6-11-9;/h17-30,33H,5-16,31-32H2,1-4H3;17-30,33-34,51,54H,5-16,31-32H2,1-4H3;9-11,13H,3-8,12H2,1-2H3;1-6,10-11H,7H2;/q-2;;;;+2/b36-33-,37-33-,48-38+,48-40+,49-39+,49-41+,50-42+,50-43+;37-33-,38-34-,39-33-,40-34-,49-41+,49-42+,50-43+,50-44+;;;.
What are the key properties of zinc;5,15-bis(2-methyl-6-octoxyphenyl)-21,23-dihydroporphyrin;10-bromo-5,15-bis(2-methyl-6-octoxyphenyl)porphyrin-22,24-diide;2-methyl-6-octoxybenzaldehyde;2-(1H-pyrrol-2-ylmethyl)-1H-pyrrole?
zinc;5,15-bis(2-methyl-6-octoxyphenyl)-21,23-dihydroporphyrin;10-bromo-5,15-bis(2-methyl-6-octoxyphenyl)porphyrin-22,24-diide;2-methyl-6-octoxybenzaldehyde;2-(1H-pyrrol-2-ylmethyl)-1H-pyrrole has a molecular weight of 2030.91 g/mol, XLogP of 34.67, 47 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;5,15-bis(2-methyl-6-octoxyphenyl)-21,23-dihydroporphyrin;10-bromo-5,15-bis(2-methyl-6-octoxyphenyl)porphyrin-22,24-diide;2-methyl-6-octoxybenzaldehyde;2-(1H-pyrrol-2-ylmethyl)-1H-pyrrole is sourced from PubChem (CID 159688115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).