4-[10,15,20-tris(4-cyanophenyl)-21,23-dihydroporphyrin-5-yl]benzonitrile;zinc

C48H26N8Zn — CID 175086451

IUPAC4-[10,15,20-tris(4-cyanophenyl)-21,23-dihydroporphyrin-5-yl]benzonitrile;zinc
SMILESN#Cc1ccc(-c2c3nc(c(-c4ccc(C#N)cc4)c4ccc([nH]4)c(-c4ccc(C#N)cc4)c4nc(c(-c5ccc(C#N)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.[Zn]
InChIInChI=1S/C48H26N8.Zn/c49-25-29-1-9-33(10-2-29)45-37-17-19-39(53-37)46(34-11-3-30(26-50)4-12-34)41-21-23-43(55-41)48(36-15-7-32(28-52)8-16-36)44-24-22-42(56-44)47(40-20-18-38(45)54-40)35-13-5-31(27-51)6-14-35;/h1-24,53,56H;/b45-37-,45-38-,46-39-,46-41-,47-40-,47-42-,48-43-,48-44-;
InChIKeyLMJOUJXJGWZRNZ-NHZJRHMYSA-N
MW780.18 g/mol
LogP10.81
Rot. Bonds4

About 4-[10,15,20-tris(4-cyanophenyl)-21,23-dihydroporphyrin-5-yl]benzonitrile;zinc

4-[10,15,20-tris(4-cyanophenyl)-21,23-dihydroporphyrin-5-yl]benzonitrile;zinc (PubChem CID 175086451) has the molecular formula C48H26N8Zn and a molecular weight of 780.18 g/mol. Its IUPAC name is 4-[10,15,20-tris(4-cyanophenyl)-21,23-dihydroporphyrin-5-yl]benzonitrile;zinc.

Molecular Properties

Compound Name4-[10,15,20-tris(4-cyanophenyl)-21,23-dihydroporphyrin-5-yl]benzonitrile;zinc
PubChem CID175086451
Molecular FormulaC48H26N8Zn
Molecular Weight780.18 g/mol
Exact Mass778.16
IUPAC Name4-[10,15,20-tris(4-cyanophenyl)-21,23-dihydroporphyrin-5-yl]benzonitrile;zinc
SMILESN#Cc1ccc(-c2c3nc(c(-c4ccc(C#N)cc4)c4ccc([nH]4)c(-c4ccc(C#N)cc4)c4nc(c(-c5ccc(C#N)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.[Zn]
InChIInChI=1S/C48H26N8.Zn/c49-25-29-1-9-33(10-2-29)45-37-17-19-39(53-37)46(34-11-3-30(26-50)4-12-34)41-21-23-43(55-41)48(36-15-7-32(28-52)8-16-36)44-24-22-42(56-44)47(40-20-18-38(45)54-40)35-13-5-31(27-51)6-14-35;/h1-24,53,56H;/b45-37-,45-38-,46-39-,46-41-,47-40-,47-42-,48-43-,48-44-;
InChIKeyLMJOUJXJGWZRNZ-NHZJRHMYSA-N
XLogP10.81
TPSA152.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.18
LogP ≤ 510.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[4-[10,15,20-tris[4-[2-(4-cyanophenyl)ethynyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]benzonitrile
CID 16733126
4-[10,20-bis(4-cyanophenyl)-15-(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]benzonitrile
CID 136814732
4-[4-[10-[4-(4-cyanophenyl)phenyl]-15,20-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]benzonitrile
CID 136812073
4-[5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,23-dihydro-21H-corrin-10-yl]benzonitrile
CID 136859879
nickel;5,10,15,20-tetrakis(4-ethynylphenyl)-21,23-dihydroporphyrin
CID 175753387
4-[2,7,17-tris(4-cyanophenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-12-yl]benzonitrile
CID 135476636
3-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzonitrile
CID 136695460
3-[15-(3-cyanophenyl)-10,20-bis(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]benzonitrile
CID 136776317
4-(15-benzo[b][1]benzazepin-11-yl-10,20-diphenyl-21,23-dihydroporphyrin-5-yl)benzonitrile
CID 137136154
4-[15,20-bis(4-methoxyphenyl)-25-oxa-24,26,27,28-tetrazahexacyclo[19.2.1.12,5.17,10.111,14.116,19]octacosa-1,3,5,7(27),8,10,12,14,16,18,20,22-dodecaen-6-yl]benzonitrile
CID 136819136
5,15-bis(4-ethynylphenyl)-10,20-dipyridin-4-yl-21,23-dihydroporphyrin
CID 137274122
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

Frequently Asked Questions

What is the IUPAC name of 4-[10,15,20-tris(4-cyanophenyl)-21,23-dihydroporphyrin-5-yl]benzonitrile;zinc?
The IUPAC name of 4-[10,15,20-tris(4-cyanophenyl)-21,23-dihydroporphyrin-5-yl]benzonitrile;zinc (CID 175086451) is 4-[10,15,20-tris(4-cyanophenyl)-21,23-dihydroporphyrin-5-yl]benzonitrile;zinc.
What is the SMILES notation for 4-[10,15,20-tris(4-cyanophenyl)-21,23-dihydroporphyrin-5-yl]benzonitrile;zinc?
The canonical SMILES for 4-[10,15,20-tris(4-cyanophenyl)-21,23-dihydroporphyrin-5-yl]benzonitrile;zinc is N#Cc1ccc(-c2c3nc(c(-c4ccc(C#N)cc4)c4ccc([nH]4)c(-c4ccc(C#N)cc4)c4nc(c(-c5ccc(C#N)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.[Zn].
What is the InChIKey of 4-[10,15,20-tris(4-cyanophenyl)-21,23-dihydroporphyrin-5-yl]benzonitrile;zinc?
The InChIKey is LMJOUJXJGWZRNZ-NHZJRHMYSA-N. The full InChI is InChI=1S/C48H26N8.Zn/c49-25-29-1-9-33(10-2-29)45-37-17-19-39(53-37)46(34-11-3-30(26-50)4-12-34)41-21-23-43(55-41)48(36-15-7-32(28-52)8-16-36)44-24-22-42(56-44)47(40-20-18-38(45)54-40)35-13-5-31(27-51)6-14-35;/h1-24,53,56H;/b45-37-,45-38-,46-39-,46-41-,47-40-,47-42-,48-43-,48-44-;.
What are the key properties of 4-[10,15,20-tris(4-cyanophenyl)-21,23-dihydroporphyrin-5-yl]benzonitrile;zinc?
4-[10,15,20-tris(4-cyanophenyl)-21,23-dihydroporphyrin-5-yl]benzonitrile;zinc has a molecular weight of 780.18 g/mol, XLogP of 10.81, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[10,15,20-tris(4-cyanophenyl)-21,23-dihydroporphyrin-5-yl]benzonitrile;zinc is sourced from PubChem (CID 175086451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).