2-methoxy-6-[(4-methylphenyl)diazenyl]-4-[10,15,20-tris[4-hydroxy-3-methoxy-5-[(4-methylphenyl)diazenyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenol

C76H62N12O8 — CID 71654005

IUPAC2-methoxy-6-[(4-methylphenyl)diazenyl]-4-[10,15,20-tris[4-hydroxy-3-methoxy-5-[(4-methylphenyl)diazenyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenol
SMILESCOc1cc(-c2c3nc(c(-c4cc(/N=N/c5ccc(C)cc5)c(O)c(OC)c4)c4ccc([nH]4)c(-c4cc(/N=N/c5ccc(C)cc5)c(O)c(OC)c4)c4nc(c(-c5cc(/N=N/c6ccc(C)cc6)c(O)c(OC)c5)c5ccc2[nH]5)C=C4)C=C3)cc(/N=N/c2ccc(C)cc2)c1O
InChIInChI=1S/C76H62N12O8/c1-41-9-17-49(18-10-41)81-85-61-33-45(37-65(93-5)73(61)89)69-53-25-27-55(77-53)70(46-34-62(74(90)66(38-46)94-6)86-82-50-19-11-42(2)12-20-50)57-29-31-59(79-57)72(48-36-64(76(92)68(40-48)96-8)88-84-52-23-15-44(4)16-24-52)60-32-30-58(80-60)71(56-28-26-54(69)78-56)47-35-63(75(91)67(39-47)95-7)87-83-51-21-13-43(3)14-22-51/h9-40,77,80,89-92H,1-8H3/b69-53-,69-54-,70-55-,70-57-,71-56-,71-58-,72-59-,72-60-,85-81+,86-82+,87-83+,88-84+
InChIKeyKCEMNAUPECXXEH-GXEBFAGSSA-N
MW1271.41 g/mol
LogP21.08
Rot. Bonds16

About 2-methoxy-6-[(4-methylphenyl)diazenyl]-4-[10,15,20-tris[4-hydroxy-3-methoxy-5-[(4-methylphenyl)diazenyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenol

2-methoxy-6-[(4-methylphenyl)diazenyl]-4-[10,15,20-tris[4-hydroxy-3-methoxy-5-[(4-methylphenyl)diazenyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenol (PubChem CID 71654005) has the molecular formula C76H62N12O8 and a molecular weight of 1271.41 g/mol. Its IUPAC name is 2-methoxy-6-[(4-methylphenyl)diazenyl]-4-[10,15,20-tris[4-hydroxy-3-methoxy-5-[(4-methylphenyl)diazenyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenol.

Molecular Properties

Compound Name2-methoxy-6-[(4-methylphenyl)diazenyl]-4-[10,15,20-tris[4-hydroxy-3-methoxy-5-[(4-methylphenyl)diazenyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenol
PubChem CID71654005
Molecular FormulaC76H62N12O8
Molecular Weight1271.41 g/mol
Exact Mass1270.48
IUPAC Name2-methoxy-6-[(4-methylphenyl)diazenyl]-4-[10,15,20-tris[4-hydroxy-3-methoxy-5-[(4-methylphenyl)diazenyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenol
SMILESCOc1cc(-c2c3nc(c(-c4cc(/N=N/c5ccc(C)cc5)c(O)c(OC)c4)c4ccc([nH]4)c(-c4cc(/N=N/c5ccc(C)cc5)c(O)c(OC)c4)c4nc(c(-c5cc(/N=N/c6ccc(C)cc6)c(O)c(OC)c5)c5ccc2[nH]5)C=C4)C=C3)cc(/N=N/c2ccc(C)cc2)c1O
InChIInChI=1S/C76H62N12O8/c1-41-9-17-49(18-10-41)81-85-61-33-45(37-65(93-5)73(61)89)69-53-25-27-55(77-53)70(46-34-62(74(90)66(38-46)94-6)86-82-50-19-11-42(2)12-20-50)57-29-31-59(79-57)72(48-36-64(76(92)68(40-48)96-8)88-84-52-23-15-44(4)16-24-52)60-32-30-58(80-60)71(56-28-26-54(69)78-56)47-35-63(75(91)67(39-47)95-7)87-83-51-21-13-43(3)14-22-51/h9-40,77,80,89-92H,1-8H3/b69-53-,69-54-,70-55-,70-57-,71-56-,71-58-,72-59-,72-60-,85-81+,86-82+,87-83+,88-84+
InChIKeyKCEMNAUPECXXEH-GXEBFAGSSA-N
XLogP21.08
TPSA274.08 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms96
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001271.41
LogP ≤ 521.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-6-[(4-methylphenyl)diazenyl]-4-[10,15,20-tris[4-hydroxy-3-methoxy-5-[(4-methylphenyl)diazenyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenol?
The IUPAC name of 2-methoxy-6-[(4-methylphenyl)diazenyl]-4-[10,15,20-tris[4-hydroxy-3-methoxy-5-[(4-methylphenyl)diazenyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenol (CID 71654005) is 2-methoxy-6-[(4-methylphenyl)diazenyl]-4-[10,15,20-tris[4-hydroxy-3-methoxy-5-[(4-methylphenyl)diazenyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenol.
What is the SMILES notation for 2-methoxy-6-[(4-methylphenyl)diazenyl]-4-[10,15,20-tris[4-hydroxy-3-methoxy-5-[(4-methylphenyl)diazenyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenol?
The canonical SMILES for 2-methoxy-6-[(4-methylphenyl)diazenyl]-4-[10,15,20-tris[4-hydroxy-3-methoxy-5-[(4-methylphenyl)diazenyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenol is COc1cc(-c2c3nc(c(-c4cc(/N=N/c5ccc(C)cc5)c(O)c(OC)c4)c4ccc([nH]4)c(-c4cc(/N=N/c5ccc(C)cc5)c(O)c(OC)c4)c4nc(c(-c5cc(/N=N/c6ccc(C)cc6)c(O)c(OC)c5)c5ccc2[nH]5)C=C4)C=C3)cc(/N=N/c2ccc(C)cc2)c1O.
What is the InChIKey of 2-methoxy-6-[(4-methylphenyl)diazenyl]-4-[10,15,20-tris[4-hydroxy-3-methoxy-5-[(4-methylphenyl)diazenyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenol?
The InChIKey is KCEMNAUPECXXEH-GXEBFAGSSA-N. The full InChI is InChI=1S/C76H62N12O8/c1-41-9-17-49(18-10-41)81-85-61-33-45(37-65(93-5)73(61)89)69-53-25-27-55(77-53)70(46-34-62(74(90)66(38-46)94-6)86-82-50-19-11-42(2)12-20-50)57-29-31-59(79-57)72(48-36-64(76(92)68(40-48)96-8)88-84-52-23-15-44(4)16-24-52)60-32-30-58(80-60)71(56-28-26-54(69)78-56)47-35-63(75(91)67(39-47)95-7)87-83-51-21-13-43(3)14-22-51/h9-40,77,80,89-92H,1-8H3/b69-53-,69-54-,70-55-,70-57-,71-56-,71-58-,72-59-,72-60-,85-81+,86-82+,87-83+,88-84+.
What are the key properties of 2-methoxy-6-[(4-methylphenyl)diazenyl]-4-[10,15,20-tris[4-hydroxy-3-methoxy-5-[(4-methylphenyl)diazenyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenol?
2-methoxy-6-[(4-methylphenyl)diazenyl]-4-[10,15,20-tris[4-hydroxy-3-methoxy-5-[(4-methylphenyl)diazenyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenol has a molecular weight of 1271.41 g/mol, XLogP of 21.08, 16 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-6-[(4-methylphenyl)diazenyl]-4-[10,15,20-tris[4-hydroxy-3-methoxy-5-[(4-methylphenyl)diazenyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenol is sourced from PubChem (CID 71654005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).