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

C120H139BrN10OZn — CID 158010260

IUPACzinc;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
SMILESCC(C)(C)c1cc(-c2c3nc(c(Br)c4ccc([n-]4)c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4nc(cc5ccc2[n-]5)C=C4)C=C3)cc(C(C)(C)C)c1.CC(C)(C)c1cc(-c2c3nc(cc4ccc([nH]4)c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4ccc(cc5nc2C=C5)[nH]4)C=C3)cc(C(C)(C)C)c1.COc1cc(C(C)(C)C)cc(C(C)(C)C)c1.[Zn+2].c1c[nH]c(Cc2ccc[nH]2)c1
InChIInChI=1S/C48H51BrN4.C48H54N4.C15H24O.C9H10N2.Zn/c1-45(2,3)30-21-28(22-31(25-30)46(4,5)6)42-36-15-13-34(50-36)27-35-14-16-37(51-35)43(29-23-32(47(7,8)9)26-33(24-29)48(10,11)12)39-18-20-41(53-39)44(49)40-19-17-38(42)52-40;1-45(2,3)31-21-29(22-32(25-31)46(4,5)6)43-39-17-13-35(49-39)27-37-15-19-41(51-37)44(42-20-16-38(52-42)28-36-14-18-40(43)50-36)30-23-33(47(7,8)9)26-34(24-30)48(10,11)12;1-14(2,3)11-8-12(15(4,5)6)10-13(9-11)16-7;1-3-8(10-5-1)7-9-4-2-6-11-9;/h13-27H,1-12H3;13-28,49-50H,1-12H3;8-10H,1-7H3;1-6,10-11H,7H2;/q-2;;;;+2/b34-27-,35-27-,42-36-,42-38-,43-37-,43-39-,44-40+,44-41+;35-27-,36-28-,37-27-,38-28-,43-39-,43-40-,44-41-,44-42-;;;
InChIKeyJMTKJVPYQKWTMP-AWRSCGBSSA-N
MW1882.79 g/mol
LogP32.60
Rot. Bonds7

About 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

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 (PubChem CID 158010260) has the molecular formula C120H139BrN10OZn and a molecular weight of 1882.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namezinc;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
PubChem CID158010260
Molecular FormulaC120H139BrN10OZn
Molecular Weight1882.79 g/mol
Exact Mass1878.96
IUPAC Namezinc;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
SMILESCC(C)(C)c1cc(-c2c3nc(c(Br)c4ccc([n-]4)c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4nc(cc5ccc2[n-]5)C=C4)C=C3)cc(C(C)(C)C)c1.CC(C)(C)c1cc(-c2c3nc(cc4ccc([nH]4)c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4ccc(cc5nc2C=C5)[nH]4)C=C3)cc(C(C)(C)C)c1.COc1cc(C(C)(C)C)cc(C(C)(C)C)c1.[Zn+2].c1c[nH]c(Cc2ccc[nH]2)c1
InChIInChI=1S/C48H51BrN4.C48H54N4.C15H24O.C9H10N2.Zn/c1-45(2,3)30-21-28(22-31(25-30)46(4,5)6)42-36-15-13-34(50-36)27-35-14-16-37(51-35)43(29-23-32(47(7,8)9)26-33(24-29)48(10,11)12)39-18-20-41(53-39)44(49)40-19-17-38(42)52-40;1-45(2,3)31-21-29(22-32(25-31)46(4,5)6)43-39-17-13-35(49-39)27-37-15-19-41(51-37)44(42-20-16-38(52-42)28-36-14-18-40(43)50-36)30-23-33(47(7,8)9)26-34(24-30)48(10,11)12;1-14(2,3)11-8-12(15(4,5)6)10-13(9-11)16-7;1-3-8(10-5-1)7-9-4-2-6-11-9;/h13-27H,1-12H3;13-28,49-50H,1-12H3;8-10H,1-7H3;1-6,10-11H,7H2;/q-2;;;;+2/b34-27-,35-27-,42-36-,42-38-,43-37-,43-39-,44-40+,44-41+;35-27-,36-28-,37-27-,38-28-,43-39-,43-40-,44-41-,44-42-;;;
InChIKeyJMTKJVPYQKWTMP-AWRSCGBSSA-N
XLogP32.60
TPSA152.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms133
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001882.79
LogP ≤ 532.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

5-(4-Pyridyl)-10,15,20-tris(4-n-hexadecyloxyphenyl)porphyrin
CID 136806505
3-[[5-[[3-[bis(1H-indol-3-yl)methyl]-4-methoxyphenyl]methyl]-2-methoxyphenyl]-(1H-indol-3-yl)methyl]-1H-indole
CID 139225218
5,15-bis(4-methoxyphenyl)-10-phenyl-20-[4-[(Z)-1H-pyrrol-2-yl(pyrrol-2-ylidene)methyl]phenyl]-21,23-dihydroporphyrin
CID 16160069
2-[2,4-bis[5-(3-methoxyphenyl)-1H-pyrrol-2-yl]-5-[5-(3-methoxyphenyl)-3H-pyrrol-2-yl]phenyl]-4-(3-methoxyphenyl)-1H-pyrrole
CID 118529446
2-(3-methoxyphenyl)-5-[2-[4-(3-methoxyphenyl)-1H-pyrrol-2-yl]-4,5-bis[5-(3-methoxyphenyl)-1H-pyrrol-2-yl]phenyl]-1H-pyrrole
CID 123152883
5,15-Bis(4-methoxyphenyl)-10,20-dipyridin-4-yl-21,23-dihydroporphyrin
CID 135778241
5-(4-methoxyphenyl)-15-methyl-20-phenyl-10-[4-[(Z)-1H-pyrrol-2-yl(pyrrol-2-ylidene)methyl]phenyl]-21,23-dihydroporphyrin
CID 136499611
5,10,15-Tris(4-methoxyphenyl)-20-pyridin-3-yl-21,23-dihydroporphyrin
CID 139715025
5,10,15,20-Tetrakis[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-21,23-dihydroporphyrin
CID 142756941
5-[3-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]-1H-indole;5-[[3-(2-phenylethyl)pyrrolidin-3-yl]methyl]-1H-indole
CID 143864165
5-(3-benzylpyrrolidin-3-yl)-1H-indole-2-carbonitrile;5-[3-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]-1H-indole;5-[[3-(2-phenylethyl)pyrrolidin-3-yl]methyl]-1H-indole
CID 143864208
5-[3-benzyl-1-[[3-[[3-(1H-indol-5-yl)pyrrolidin-3-yl]methyl]phenoxy]methyl]pyrrolidin-3-yl]-1H-indole-2-carbonitrile
CID 143864209

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1cc(-c2c3nc(c(Br)c4ccc([n-]4)c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4nc(cc5ccc2[n-]5)C=C4)C=C3)cc(C(C)(C)C)c1.CC(C)(C)c1cc(-c2c3nc(cc4ccc([nH]4)c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4ccc(cc5nc2C=C5)[nH]4)C=C3)cc(C(C)(C)C)c1.COc1cc(C(C)(C)C)cc(C(C)(C)C)c1.[Zn+2].c1c[nH]c(Cc2ccc[nH]2)c1.
What is the InChIKey of 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?
The InChIKey is JMTKJVPYQKWTMP-AWRSCGBSSA-N. The full InChI is InChI=1S/C48H51BrN4.C48H54N4.C15H24O.C9H10N2.Zn/c1-45(2,3)30-21-28(22-31(25-30)46(4,5)6)42-36-15-13-34(50-36)27-35-14-16-37(51-35)43(29-23-32(47(7,8)9)26-33(24-29)48(10,11)12)39-18-20-41(53-39)44(49)40-19-17-38(42)52-40;1-45(2,3)31-21-29(22-32(25-31)46(4,5)6)43-39-17-13-35(49-39)27-37-15-19-41(51-37)44(42-20-16-38(52-42)28-36-14-18-40(43)50-36)30-23-33(47(7,8)9)26-34(24-30)48(10,11)12;1-14(2,3)11-8-12(15(4,5)6)10-13(9-11)16-7;1-3-8(10-5-1)7-9-4-2-6-11-9;/h13-27H,1-12H3;13-28,49-50H,1-12H3;8-10H,1-7H3;1-6,10-11H,7H2;/q-2;;;;+2/b34-27-,35-27-,42-36-,42-38-,43-37-,43-39-,44-40+,44-41+;35-27-,36-28-,37-27-,38-28-,43-39-,43-40-,44-41-,44-42-;;;.
What are the key properties of 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?
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 has a molecular weight of 1882.79 g/mol, XLogP of 32.60, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158010260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).