4-[15-(4-cyanophenyl)-20-(4-methoxyphenyl)-10-[4-[3-(methylamino)propoxy]phenyl]-21,23-dihydroporphyrin-5-yl]benzonitrile;2-(1H-pyrrol-3-yl)acetaldehyde

C57H46N8O3 — CID 143451048

IUPAC4-[15-(4-cyanophenyl)-20-(4-methoxyphenyl)-10-[4-[3-(methylamino)propoxy]phenyl]-21,23-dihydroporphyrin-5-yl]benzonitrile;2-(1H-pyrrol-3-yl)acetaldehyde
SMILESCNCCCOc1ccc(-c2c3nc(c(-c4ccc(C#N)cc4)c4ccc([nH]4)c(-c4ccc(OC)cc4)c4nc(c(-c5ccc(C#N)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.O=CCc1cc[nH]c1
InChIInChI=1S/C51H39N7O2.C6H7NO/c1-54-28-3-29-60-39-18-14-37(15-19-39)51-46-26-22-42(57-46)48(34-8-4-32(30-52)5-9-34)40-20-24-44(55-40)50(36-12-16-38(59-2)17-13-36)45-25-21-41(56-45)49(43-23-27-47(51)58-43)35-10-6-33(31-53)7-11-35;8-4-2-6-1-3-7-5-6/h4-27,54-55,58H,3,28-29H2,1-2H3;1,3-5,7H,2H2/b48-40-,48-42-,49-41-,49-43-,50-44-,50-45-,51-46-,51-47-;
InChIKeyXLRMJBCDOLARNO-XJWNYULKSA-N
MW891.05 g/mol
LogP11.82
Rot. Bonds12

About 4-[15-(4-cyanophenyl)-20-(4-methoxyphenyl)-10-[4-[3-(methylamino)propoxy]phenyl]-21,23-dihydroporphyrin-5-yl]benzonitrile;2-(1H-pyrrol-3-yl)acetaldehyde

4-[15-(4-cyanophenyl)-20-(4-methoxyphenyl)-10-[4-[3-(methylamino)propoxy]phenyl]-21,23-dihydroporphyrin-5-yl]benzonitrile;2-(1H-pyrrol-3-yl)acetaldehyde (PubChem CID 143451048) has the molecular formula C57H46N8O3 and a molecular weight of 891.05 g/mol. Its IUPAC name is 4-[15-(4-cyanophenyl)-20-(4-methoxyphenyl)-10-[4-[3-(methylamino)propoxy]phenyl]-21,23-dihydroporphyrin-5-yl]benzonitrile;2-(1H-pyrrol-3-yl)acetaldehyde.

Molecular Properties

Compound Name4-[15-(4-cyanophenyl)-20-(4-methoxyphenyl)-10-[4-[3-(methylamino)propoxy]phenyl]-21,23-dihydroporphyrin-5-yl]benzonitrile;2-(1H-pyrrol-3-yl)acetaldehyde
PubChem CID143451048
Molecular FormulaC57H46N8O3
Molecular Weight891.05 g/mol
Exact Mass890.37
IUPAC Name4-[15-(4-cyanophenyl)-20-(4-methoxyphenyl)-10-[4-[3-(methylamino)propoxy]phenyl]-21,23-dihydroporphyrin-5-yl]benzonitrile;2-(1H-pyrrol-3-yl)acetaldehyde
SMILESCNCCCOc1ccc(-c2c3nc(c(-c4ccc(C#N)cc4)c4ccc([nH]4)c(-c4ccc(OC)cc4)c4nc(c(-c5ccc(C#N)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.O=CCc1cc[nH]c1
InChIInChI=1S/C51H39N7O2.C6H7NO/c1-54-28-3-29-60-39-18-14-37(15-19-39)51-46-26-22-42(57-46)48(34-8-4-32(30-52)5-9-34)40-20-24-44(55-40)50(36-12-16-38(59-2)17-13-36)45-25-21-41(56-45)49(43-23-27-47(51)58-43)35-10-6-33(31-53)7-11-35;8-4-2-6-1-3-7-5-6/h4-27,54-55,58H,3,28-29H2,1-2H3;1,3-5,7H,2H2/b48-40-,48-42-,49-41-,49-43-,50-44-,50-45-,51-46-,51-47-;
InChIKeyXLRMJBCDOLARNO-XJWNYULKSA-N
XLogP11.82
TPSA168.29 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500891.05
LogP ≤ 511.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-3-[4-[10,15,20-tris[4-[3-(dimethylamino)propoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propan-1-amine
CID 136877066
5-(4-Pyridyl)-10,15,20-tris(4-n-hexadecyloxyphenyl)porphyrin
CID 136806505
2,2-Dimethyl-5-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]pentanenitrile
CID 139213613
3-[4-[10,20-Bis[4-(trifluoromethyl)phenyl]-15-[4-[3-(trimethylazaniumyl)propoxy]phenyl]-21,22-dihydroporphyrin-5-yl]phenoxy]propyl-trimethylazanium
CID 15949287
3-[4-[10,20-Bis[4-(trifluoromethyl)phenyl]-15-[4-[3-(trimethylazaniumyl)propoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propyl-trimethylazanium
CID 135465336
5,15-bis(4-methoxyphenyl)-10-phenyl-20-[4-[(Z)-1H-pyrrol-2-yl(pyrrol-2-ylidene)methyl]phenyl]-21,23-dihydroporphyrin
CID 16160069
4-[15-(4-Cyanophenyl)-10,20-bis[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-21,23-dihydroporphyrin-5-yl]benzonitrile
CID 88562688
N-[3-[4-[10,20-bis(4-cyanophenyl)-15-(4-methoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]-2-(1H-pyrrol-3-yl)acetamide
CID 123183506
N-[3-[4-[10-(4-cyanophenyl)-20-(4-isocyanophenyl)-15-(4-methoxyphenyl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]-2-(1H-pyrrol-3-yl)acetamide
CID 123547771
N-[3-[4-[15-(4-methoxyphenyl)-10,20-dipyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]-2-(1H-pyrrol-3-yl)acetamide
CID 123833158
N-[3-[4-[15-(4-methoxyphenyl)-10,20-bis(1-methylpyridin-1-ium-4-yl)-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]-2-(1H-pyrrol-3-yl)acetamide
CID 123894386
Trimethyl-[3-[4-[10,15,20-tris[4-[3-(trimethylazaniumyl)propoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]propyl]azanium
CID 135410156

Frequently Asked Questions

What is the IUPAC name of 4-[15-(4-cyanophenyl)-20-(4-methoxyphenyl)-10-[4-[3-(methylamino)propoxy]phenyl]-21,23-dihydroporphyrin-5-yl]benzonitrile;2-(1H-pyrrol-3-yl)acetaldehyde?
The IUPAC name of 4-[15-(4-cyanophenyl)-20-(4-methoxyphenyl)-10-[4-[3-(methylamino)propoxy]phenyl]-21,23-dihydroporphyrin-5-yl]benzonitrile;2-(1H-pyrrol-3-yl)acetaldehyde (CID 143451048) is 4-[15-(4-cyanophenyl)-20-(4-methoxyphenyl)-10-[4-[3-(methylamino)propoxy]phenyl]-21,23-dihydroporphyrin-5-yl]benzonitrile;2-(1H-pyrrol-3-yl)acetaldehyde.
What is the SMILES notation for 4-[15-(4-cyanophenyl)-20-(4-methoxyphenyl)-10-[4-[3-(methylamino)propoxy]phenyl]-21,23-dihydroporphyrin-5-yl]benzonitrile;2-(1H-pyrrol-3-yl)acetaldehyde?
The canonical SMILES for 4-[15-(4-cyanophenyl)-20-(4-methoxyphenyl)-10-[4-[3-(methylamino)propoxy]phenyl]-21,23-dihydroporphyrin-5-yl]benzonitrile;2-(1H-pyrrol-3-yl)acetaldehyde is CNCCCOc1ccc(-c2c3nc(c(-c4ccc(C#N)cc4)c4ccc([nH]4)c(-c4ccc(OC)cc4)c4nc(c(-c5ccc(C#N)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.O=CCc1cc[nH]c1.
What is the InChIKey of 4-[15-(4-cyanophenyl)-20-(4-methoxyphenyl)-10-[4-[3-(methylamino)propoxy]phenyl]-21,23-dihydroporphyrin-5-yl]benzonitrile;2-(1H-pyrrol-3-yl)acetaldehyde?
The InChIKey is XLRMJBCDOLARNO-XJWNYULKSA-N. The full InChI is InChI=1S/C51H39N7O2.C6H7NO/c1-54-28-3-29-60-39-18-14-37(15-19-39)51-46-26-22-42(57-46)48(34-8-4-32(30-52)5-9-34)40-20-24-44(55-40)50(36-12-16-38(59-2)17-13-36)45-25-21-41(56-45)49(43-23-27-47(51)58-43)35-10-6-33(31-53)7-11-35;8-4-2-6-1-3-7-5-6/h4-27,54-55,58H,3,28-29H2,1-2H3;1,3-5,7H,2H2/b48-40-,48-42-,49-41-,49-43-,50-44-,50-45-,51-46-,51-47-;.
What are the key properties of 4-[15-(4-cyanophenyl)-20-(4-methoxyphenyl)-10-[4-[3-(methylamino)propoxy]phenyl]-21,23-dihydroporphyrin-5-yl]benzonitrile;2-(1H-pyrrol-3-yl)acetaldehyde?
4-[15-(4-cyanophenyl)-20-(4-methoxyphenyl)-10-[4-[3-(methylamino)propoxy]phenyl]-21,23-dihydroporphyrin-5-yl]benzonitrile;2-(1H-pyrrol-3-yl)acetaldehyde has a molecular weight of 891.05 g/mol, XLogP of 11.82, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[15-(4-cyanophenyl)-20-(4-methoxyphenyl)-10-[4-[3-(methylamino)propoxy]phenyl]-21,23-dihydroporphyrin-5-yl]benzonitrile;2-(1H-pyrrol-3-yl)acetaldehyde is sourced from PubChem (CID 143451048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).