3,5-dimethyl-4-[10,15,20-tris(4-cyano-2,6-dimethylphenyl)-21,24-dihydroporphyrin-5-yl]benzonitrile

C56H42N8 — CID 10771772

IUPAC3,5-dimethyl-4-[10,15,20-tris(4-cyano-2,6-dimethylphenyl)-21,24-dihydroporphyrin-5-yl]benzonitrile
SMILESCc1cc(C#N)cc(C)c1-c1c2nc(c(-c3c(C)cc(C#N)cc3C)c3ccc([nH]3)c(-c3c(C)cc(C#N)cc3C)c3ccc([nH]3)c(-c3c(C)cc(C#N)cc3C)c3nc1C=C3)C=C2
InChIInChI=1S/C56H42N8/c1-29-17-37(25-57)18-30(2)49(29)53-41-9-11-43(61-41)54(50-31(3)19-38(26-58)20-32(50)4)45-13-15-47(63-45)56(52-35(7)23-40(28-60)24-36(52)8)48-16-14-46(64-48)55(44-12-10-42(53)62-44)51-33(5)21-39(27-59)22-34(51)6/h9-24,61-62H,1-8H3/b53-41+,53-42+,54-43+,54-45+,55-44+,55-46+,56-47+,56-48+
InChIKeyKXZXUVYPPRXFQE-RNWYWIMESA-N
MW827.01 g/mol
LogP13.28
Rot. Bonds4

About 3,5-dimethyl-4-[10,15,20-tris(4-cyano-2,6-dimethylphenyl)-21,24-dihydroporphyrin-5-yl]benzonitrile

3,5-dimethyl-4-[10,15,20-tris(4-cyano-2,6-dimethylphenyl)-21,24-dihydroporphyrin-5-yl]benzonitrile (PubChem CID 10771772) has the molecular formula C56H42N8 and a molecular weight of 827.01 g/mol. Its IUPAC name is 3,5-dimethyl-4-[10,15,20-tris(4-cyano-2,6-dimethylphenyl)-21,24-dihydroporphyrin-5-yl]benzonitrile.

Molecular Properties

Compound Name3,5-dimethyl-4-[10,15,20-tris(4-cyano-2,6-dimethylphenyl)-21,24-dihydroporphyrin-5-yl]benzonitrile
PubChem CID10771772
Molecular FormulaC56H42N8
Molecular Weight827.01 g/mol
Exact Mass826.35
IUPAC Name3,5-dimethyl-4-[10,15,20-tris(4-cyano-2,6-dimethylphenyl)-21,24-dihydroporphyrin-5-yl]benzonitrile
SMILESCc1cc(C#N)cc(C)c1-c1c2nc(c(-c3c(C)cc(C#N)cc3C)c3ccc([nH]3)c(-c3c(C)cc(C#N)cc3C)c3ccc([nH]3)c(-c3c(C)cc(C#N)cc3C)c3nc1C=C3)C=C2
InChIInChI=1S/C56H42N8/c1-29-17-37(25-57)18-30(2)49(29)53-41-9-11-43(61-41)54(50-31(3)19-38(26-58)20-32(50)4)45-13-15-47(63-45)56(52-35(7)23-40(28-60)24-36(52)8)48-16-14-46(64-48)55(44-12-10-42(53)62-44)51-33(5)21-39(27-59)22-34(51)6/h9-24,61-62H,1-8H3/b53-41+,53-42+,54-43+,54-45+,55-44+,55-46+,56-47+,56-48+
InChIKeyKXZXUVYPPRXFQE-RNWYWIMESA-N
XLogP13.28
TPSA152.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.01
LogP ≤ 513.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[10,15,20-tris(4-cyano-2,6-dimethylphenyl)-21,24-dihydroporphyrin-5-yl]benzonitrile?
The IUPAC name of 3,5-dimethyl-4-[10,15,20-tris(4-cyano-2,6-dimethylphenyl)-21,24-dihydroporphyrin-5-yl]benzonitrile (CID 10771772) is 3,5-dimethyl-4-[10,15,20-tris(4-cyano-2,6-dimethylphenyl)-21,24-dihydroporphyrin-5-yl]benzonitrile.
What is the SMILES notation for 3,5-dimethyl-4-[10,15,20-tris(4-cyano-2,6-dimethylphenyl)-21,24-dihydroporphyrin-5-yl]benzonitrile?
The canonical SMILES for 3,5-dimethyl-4-[10,15,20-tris(4-cyano-2,6-dimethylphenyl)-21,24-dihydroporphyrin-5-yl]benzonitrile is Cc1cc(C#N)cc(C)c1-c1c2nc(c(-c3c(C)cc(C#N)cc3C)c3ccc([nH]3)c(-c3c(C)cc(C#N)cc3C)c3ccc([nH]3)c(-c3c(C)cc(C#N)cc3C)c3nc1C=C3)C=C2.
What is the InChIKey of 3,5-dimethyl-4-[10,15,20-tris(4-cyano-2,6-dimethylphenyl)-21,24-dihydroporphyrin-5-yl]benzonitrile?
The InChIKey is KXZXUVYPPRXFQE-RNWYWIMESA-N. The full InChI is InChI=1S/C56H42N8/c1-29-17-37(25-57)18-30(2)49(29)53-41-9-11-43(61-41)54(50-31(3)19-38(26-58)20-32(50)4)45-13-15-47(63-45)56(52-35(7)23-40(28-60)24-36(52)8)48-16-14-46(64-48)55(44-12-10-42(53)62-44)51-33(5)21-39(27-59)22-34(51)6/h9-24,61-62H,1-8H3/b53-41+,53-42+,54-43+,54-45+,55-44+,55-46+,56-47+,56-48+.
What are the key properties of 3,5-dimethyl-4-[10,15,20-tris(4-cyano-2,6-dimethylphenyl)-21,24-dihydroporphyrin-5-yl]benzonitrile?
3,5-dimethyl-4-[10,15,20-tris(4-cyano-2,6-dimethylphenyl)-21,24-dihydroporphyrin-5-yl]benzonitrile has a molecular weight of 827.01 g/mol, XLogP of 13.28, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[10,15,20-tris(4-cyano-2,6-dimethylphenyl)-21,24-dihydroporphyrin-5-yl]benzonitrile is sourced from PubChem (CID 10771772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).