4-[10,20-bis[2,6-bis(3,3-dimethylbutoxy)phenyl]-15-[4-(dimethylamino)phenyl]-21,23-dihydroporphyrin-5-yl]-N,N-dimethylaniline

C72H88N6O4 — CID 137247109

IUPAC4-[10,20-bis[2,6-bis(3,3-dimethylbutoxy)phenyl]-15-[4-(dimethylamino)phenyl]-21,23-dihydroporphyrin-5-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(-c2c3nc(c(-c4c(OCCC(C)(C)C)cccc4OCCC(C)(C)C)c4ccc([nH]4)c(-c4ccc(N(C)C)cc4)c4nc(c(-c5c(OCCC(C)(C)C)cccc5OCCC(C)(C)C)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C72H88N6O4/c1-69(2,3)39-43-79-59-19-17-20-60(80-44-40-70(4,5)6)67(59)65-55-35-31-51(73-55)63(47-23-27-49(28-24-47)77(13)14)53-33-37-57(75-53)66(68-61(81-45-41-71(7,8)9)21-18-22-62(68)82-46-42-72(10,11)12)58-38-34-54(76-58)64(52-32-36-56(65)74-52)48-25-29-50(30-26-48)78(15)16/h17-38,73,76H,39-46H2,1-16H3/b63-51-,63-53-,64-52-,64-54-,65-55+,65-56+,66-57+,66-58+
InChIKeyZCPZWLHZPVKBCO-OAZYSLQISA-N
MW1101.53 g/mol
LogP18.72
Rot. Bonds18

About 4-[10,20-bis[2,6-bis(3,3-dimethylbutoxy)phenyl]-15-[4-(dimethylamino)phenyl]-21,23-dihydroporphyrin-5-yl]-N,N-dimethylaniline

4-[10,20-bis[2,6-bis(3,3-dimethylbutoxy)phenyl]-15-[4-(dimethylamino)phenyl]-21,23-dihydroporphyrin-5-yl]-N,N-dimethylaniline (PubChem CID 137247109) has the molecular formula C72H88N6O4 and a molecular weight of 1101.53 g/mol. Its IUPAC name is 4-[10,20-bis[2,6-bis(3,3-dimethylbutoxy)phenyl]-15-[4-(dimethylamino)phenyl]-21,23-dihydroporphyrin-5-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[10,20-bis[2,6-bis(3,3-dimethylbutoxy)phenyl]-15-[4-(dimethylamino)phenyl]-21,23-dihydroporphyrin-5-yl]-N,N-dimethylaniline
PubChem CID137247109
Molecular FormulaC72H88N6O4
Molecular Weight1101.53 g/mol
Exact Mass1100.69
IUPAC Name4-[10,20-bis[2,6-bis(3,3-dimethylbutoxy)phenyl]-15-[4-(dimethylamino)phenyl]-21,23-dihydroporphyrin-5-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(-c2c3nc(c(-c4c(OCCC(C)(C)C)cccc4OCCC(C)(C)C)c4ccc([nH]4)c(-c4ccc(N(C)C)cc4)c4nc(c(-c5c(OCCC(C)(C)C)cccc5OCCC(C)(C)C)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C72H88N6O4/c1-69(2,3)39-43-79-59-19-17-20-60(80-44-40-70(4,5)6)67(59)65-55-35-31-51(73-55)63(47-23-27-49(28-24-47)77(13)14)53-33-37-57(75-53)66(68-61(81-45-41-71(7,8)9)21-18-22-62(68)82-46-42-72(10,11)12)58-38-34-54(76-58)64(52-32-36-56(65)74-52)48-25-29-50(30-26-48)78(15)16/h17-38,73,76H,39-46H2,1-16H3/b63-51-,63-53-,64-52-,64-54-,65-55+,65-56+,66-57+,66-58+
InChIKeyZCPZWLHZPVKBCO-OAZYSLQISA-N
XLogP18.72
TPSA100.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001101.53
LogP ≤ 518.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

5,15-bis[2-[10,20-bis[2,6-bis(3,3-dimethylbutoxy)phenyl]-21,23-dihydroporphyrin-5-yl]ethynyl]-10,20-bis[2,6-bis(3,3-dimethylbutoxy)phenyl]-21,23-dihydroporphyrin
CID 102010506
4-[2-[10,20-bis[3,5-bis(3,3-dimethylbutoxy)phenyl]-15-[2-[4-(dimethylamino)phenyl]ethynyl]-21,23-dihydroporphyrin-5-yl]ethynyl]benzaldehyde
CID 136679351
5,15-bis[2,6-bis(3,3-dimethylbutoxy)phenyl]-10-[2-(2,6-dipyridin-2-yl-4-pyridinyl)ethynyl]-21,23-dihydroporphyrin
CID 136690897
[2-[10,15-bis[2,6-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-20-phenyl-21,22-dihydroporphyrin-5-yl]-3-[tert-butyl(dimethyl)silyl]oxyphenoxy]-tert-butyl-dimethylsilane
CID 136898631
5,10,15-tris(4-tert-butylphenyl)-20-[4-[4-[1-[2-[4-[4-[10,15,20-tris(4-tert-butylphenyl)-21,23-dihydroporphyrin-5-yl]phenoxy]butoxy]naphthalen-1-yl]naphthalen-2-yl]oxybutoxy]phenyl]-21,23-dihydroporphyrin
CID 132506460
5-(3,5-ditert-butylphenyl)-15-[3-[2-[3-[15-(3,5-ditert-butylphenyl)-10-[20-(3,5-ditert-butylphenyl)-15-phenyl-21,23-dihydroporphyrin-5-yl]-20-phenyl-21,23-dihydroporphyrin-5-yl]phenoxy]ethoxy]phenyl]-20-[20-(3,5-ditert-butylphenyl)-15-phenyl-21,23-dihydroporphyrin-5-yl]-10-phenyl-21,23-dihydroporphyrin
CID 101228762
4-methyl-N-(4-methylphenyl)-N-[4-[10,15,20-tris[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]aniline
CID 101169394
4-[2-[10,20-bis[2,6-bis(3,3-dimethylbutoxy)phenyl]-15-[2-[7-[2-[7-[2-(4-dodecoxyphenyl)ethynyl]-2,1,3-benzothiadiazol-4-yl]ethynyl]-2,1,3-benzothiadiazol-4-yl]ethynyl]-21,23-dihydroporphyrin-5-yl]ethynyl]-7-[2-[7-[2-(4-dodecoxyphenyl)ethynyl]-2,1,3-benzothiadiazol-4-yl]ethynyl]-2,1,3-benzothiadiazole
CID 122394642
5,10,15-tris(4-tert-butylphenyl)-22,24-dihydro-21H-corrin
CID 74788342
tert-butyl-[3-[tert-butyl(dimethyl)silyl]oxy-2-[10,15,20-tris[2,6-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-21,22-dihydroporphyrin-5-yl]phenoxy]-dimethylsilane
CID 5256072
5,10,15-tris(4-methylphenyl)-20-[4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]-21,23-dihydroporphyrin
CID 102214852
5,10,15-triphenyl-20-[4-[6-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]hexoxy]phenyl]-21,23-dihydroporphyrin
CID 101169177

Frequently Asked Questions

What is the IUPAC name of 4-[10,20-bis[2,6-bis(3,3-dimethylbutoxy)phenyl]-15-[4-(dimethylamino)phenyl]-21,23-dihydroporphyrin-5-yl]-N,N-dimethylaniline?
The IUPAC name of 4-[10,20-bis[2,6-bis(3,3-dimethylbutoxy)phenyl]-15-[4-(dimethylamino)phenyl]-21,23-dihydroporphyrin-5-yl]-N,N-dimethylaniline (CID 137247109) is 4-[10,20-bis[2,6-bis(3,3-dimethylbutoxy)phenyl]-15-[4-(dimethylamino)phenyl]-21,23-dihydroporphyrin-5-yl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[10,20-bis[2,6-bis(3,3-dimethylbutoxy)phenyl]-15-[4-(dimethylamino)phenyl]-21,23-dihydroporphyrin-5-yl]-N,N-dimethylaniline?
The canonical SMILES for 4-[10,20-bis[2,6-bis(3,3-dimethylbutoxy)phenyl]-15-[4-(dimethylamino)phenyl]-21,23-dihydroporphyrin-5-yl]-N,N-dimethylaniline is CN(C)c1ccc(-c2c3nc(c(-c4c(OCCC(C)(C)C)cccc4OCCC(C)(C)C)c4ccc([nH]4)c(-c4ccc(N(C)C)cc4)c4nc(c(-c5c(OCCC(C)(C)C)cccc5OCCC(C)(C)C)c5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of 4-[10,20-bis[2,6-bis(3,3-dimethylbutoxy)phenyl]-15-[4-(dimethylamino)phenyl]-21,23-dihydroporphyrin-5-yl]-N,N-dimethylaniline?
The InChIKey is ZCPZWLHZPVKBCO-OAZYSLQISA-N. The full InChI is InChI=1S/C72H88N6O4/c1-69(2,3)39-43-79-59-19-17-20-60(80-44-40-70(4,5)6)67(59)65-55-35-31-51(73-55)63(47-23-27-49(28-24-47)77(13)14)53-33-37-57(75-53)66(68-61(81-45-41-71(7,8)9)21-18-22-62(68)82-46-42-72(10,11)12)58-38-34-54(76-58)64(52-32-36-56(65)74-52)48-25-29-50(30-26-48)78(15)16/h17-38,73,76H,39-46H2,1-16H3/b63-51-,63-53-,64-52-,64-54-,65-55+,65-56+,66-57+,66-58+.
What are the key properties of 4-[10,20-bis[2,6-bis(3,3-dimethylbutoxy)phenyl]-15-[4-(dimethylamino)phenyl]-21,23-dihydroporphyrin-5-yl]-N,N-dimethylaniline?
4-[10,20-bis[2,6-bis(3,3-dimethylbutoxy)phenyl]-15-[4-(dimethylamino)phenyl]-21,23-dihydroporphyrin-5-yl]-N,N-dimethylaniline has a molecular weight of 1101.53 g/mol, XLogP of 18.72, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[10,20-bis[2,6-bis(3,3-dimethylbutoxy)phenyl]-15-[4-(dimethylamino)phenyl]-21,23-dihydroporphyrin-5-yl]-N,N-dimethylaniline is sourced from PubChem (CID 137247109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).