4-[15-bromo-10,20-bis(3,5-dihexylphenyl)-21,23-dihydroporphyrin-5-yl]aniline;zinc

C62H74BrN5Zn — CID 136983195

IUPAC4-[15-bromo-10,20-bis(3,5-dihexylphenyl)-21,23-dihydroporphyrin-5-yl]aniline;zinc
SMILESCCCCCCc1cc(CCCCCC)cc(-c2c3nc(c(-c4ccc(N)cc4)c4ccc([nH]4)c(-c4cc(CCCCCC)cc(CCCCCC)c4)c4nc(c(Br)c5ccc2[nH]5)C=C4)C=C3)c1.[Zn]
InChIInChI=1S/C62H74BrN5.Zn/c1-5-9-13-17-21-43-37-44(22-18-14-10-6-2)40-48(39-43)60-53-31-29-51(65-53)59(47-25-27-50(64)28-26-47)52-30-32-54(66-52)61(56-34-36-58(68-56)62(63)57-35-33-55(60)67-57)49-41-45(23-19-15-11-7-3)38-46(42-49)24-20-16-12-8-4;/h25-42,65,68H,5-24,64H2,1-4H3;/b59-51-,59-52-,60-53-,60-55-,61-54-,61-56-,62-57+,62-58+;
InChIKeySXZLABBWJVSDIO-CAAZSTSXSA-N
MW1034.60 g/mol
LogP18.49
Rot. Bonds23

About 4-[15-bromo-10,20-bis(3,5-dihexylphenyl)-21,23-dihydroporphyrin-5-yl]aniline;zinc

4-[15-bromo-10,20-bis(3,5-dihexylphenyl)-21,23-dihydroporphyrin-5-yl]aniline;zinc (PubChem CID 136983195) has the molecular formula C62H74BrN5Zn and a molecular weight of 1034.60 g/mol. Its IUPAC name is 4-[15-bromo-10,20-bis(3,5-dihexylphenyl)-21,23-dihydroporphyrin-5-yl]aniline;zinc.

Molecular Properties

Compound Name4-[15-bromo-10,20-bis(3,5-dihexylphenyl)-21,23-dihydroporphyrin-5-yl]aniline;zinc
PubChem CID136983195
Molecular FormulaC62H74BrN5Zn
Molecular Weight1034.60 g/mol
Exact Mass1031.44
IUPAC Name4-[15-bromo-10,20-bis(3,5-dihexylphenyl)-21,23-dihydroporphyrin-5-yl]aniline;zinc
SMILESCCCCCCc1cc(CCCCCC)cc(-c2c3nc(c(-c4ccc(N)cc4)c4ccc([nH]4)c(-c4cc(CCCCCC)cc(CCCCCC)c4)c4nc(c(Br)c5ccc2[nH]5)C=C4)C=C3)c1.[Zn]
InChIInChI=1S/C62H74BrN5.Zn/c1-5-9-13-17-21-43-37-44(22-18-14-10-6-2)40-48(39-43)60-53-31-29-51(65-53)59(47-25-27-50(64)28-26-47)52-30-32-54(66-52)61(56-34-36-58(68-56)62(63)57-35-33-55(60)67-57)49-41-45(23-19-15-11-7-3)38-46(42-49)24-20-16-12-8-4;/h25-42,65,68H,5-24,64H2,1-4H3;/b59-51-,59-52-,60-53-,60-55-,61-54-,61-56-,62-57+,62-58+;
InChIKeySXZLABBWJVSDIO-CAAZSTSXSA-N
XLogP18.49
TPSA83.38 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001034.60
LogP ≤ 518.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[10,20-bis(3,5-dihexylphenyl)-15-ethyl-21,23-dihydroporphyrin-5-yl]aniline;5,15-bis(3,5-dihexylphenyl)-10-(4-methylphenyl)-21,23-dihydroporphyrin;molecular hydrogen
CID 158740197
nickel;4-[10,15,20-tris(4-aminophenyl)-21,23-dihydroporphyrin-5-yl]aniline
CID 174749730
copper;4-[10,15,20-tris(4-aminophenyl)-21,23-dihydroporphyrin-5-yl]aniline
CID 170158211
5-bromo-10,15,20-triphenyl-21,23-dihydroporphyrin
CID 135425278
5,10,15,20-tetrakis(4-dodecylsulfonylphenyl)-21,23-dihydroporphyrin
CID 136900324
5,10,15,20-tetrakis[4-(hexadecoxymethyl)phenyl]-21,23-dihydroporphyrin
CID 170895192
5,10,15,20-tetrakis(4-octoxyphenyl)-21,22-dihydroporphyrin
CID 11228608
5,10,15-tris(4-butylphenyl)-20-pyridin-3-yl-21,23-dihydroporphyrin
CID 136801783
tributyl-[[4-[10,15,20-tris[4-[(tributylazaniumyl)methyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]methyl]azanium
CID 136785734
5,10,15,20-tetrakis(3,4,5-trioctadecoxyphenyl)-21,23-dihydroporphyrin
CID 139249949
ethyl 4-[10,15,20-tris(4-aminophenyl)-21,23-dihydroporphyrin-5-yl]benzoate
CID 136801785
5,15-bis(4-ethynylphenyl)-10,20-dipentyl-21,22-dihydroporphyrin
CID 136754225

Frequently Asked Questions

What is the IUPAC name of 4-[15-bromo-10,20-bis(3,5-dihexylphenyl)-21,23-dihydroporphyrin-5-yl]aniline;zinc?
The IUPAC name of 4-[15-bromo-10,20-bis(3,5-dihexylphenyl)-21,23-dihydroporphyrin-5-yl]aniline;zinc (CID 136983195) is 4-[15-bromo-10,20-bis(3,5-dihexylphenyl)-21,23-dihydroporphyrin-5-yl]aniline;zinc.
What is the SMILES notation for 4-[15-bromo-10,20-bis(3,5-dihexylphenyl)-21,23-dihydroporphyrin-5-yl]aniline;zinc?
The canonical SMILES for 4-[15-bromo-10,20-bis(3,5-dihexylphenyl)-21,23-dihydroporphyrin-5-yl]aniline;zinc is CCCCCCc1cc(CCCCCC)cc(-c2c3nc(c(-c4ccc(N)cc4)c4ccc([nH]4)c(-c4cc(CCCCCC)cc(CCCCCC)c4)c4nc(c(Br)c5ccc2[nH]5)C=C4)C=C3)c1.[Zn].
What is the InChIKey of 4-[15-bromo-10,20-bis(3,5-dihexylphenyl)-21,23-dihydroporphyrin-5-yl]aniline;zinc?
The InChIKey is SXZLABBWJVSDIO-CAAZSTSXSA-N. The full InChI is InChI=1S/C62H74BrN5.Zn/c1-5-9-13-17-21-43-37-44(22-18-14-10-6-2)40-48(39-43)60-53-31-29-51(65-53)59(47-25-27-50(64)28-26-47)52-30-32-54(66-52)61(56-34-36-58(68-56)62(63)57-35-33-55(60)67-57)49-41-45(23-19-15-11-7-3)38-46(42-49)24-20-16-12-8-4;/h25-42,65,68H,5-24,64H2,1-4H3;/b59-51-,59-52-,60-53-,60-55-,61-54-,61-56-,62-57+,62-58+;.
What are the key properties of 4-[15-bromo-10,20-bis(3,5-dihexylphenyl)-21,23-dihydroporphyrin-5-yl]aniline;zinc?
4-[15-bromo-10,20-bis(3,5-dihexylphenyl)-21,23-dihydroporphyrin-5-yl]aniline;zinc has a molecular weight of 1034.60 g/mol, XLogP of 18.49, 23 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[15-bromo-10,20-bis(3,5-dihexylphenyl)-21,23-dihydroporphyrin-5-yl]aniline;zinc is sourced from PubChem (CID 136983195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).