zinc 4-pyren-1-yl-N-[4-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)phenyl]butanamide

C64H43N5OZn — CID 139253228

IUPACzinc 4-pyren-1-yl-N-[4-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)phenyl]butanamide
SMILESO=C(CCCc1ccc2ccc3cccc4ccc1c2c34)Nc1ccc(-c2c3nc(c(-c4ccccc4)c4ccc([n-]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[n-]5)C=C4)C=C3)cc1.[Zn+2]
InChIInChI=1S/C64H44N5O.Zn/c70-58(21-11-18-40-22-23-46-25-24-44-19-10-20-45-28-31-49(40)60(46)59(44)45)65-48-29-26-47(27-30-48)64-56-38-36-54(68-56)62(42-14-6-2-7-15-42)52-34-32-50(66-52)61(41-12-4-1-5-13-41)51-33-35-53(67-51)63(43-16-8-3-9-17-43)55-37-39-57(64)69-55;/h1-10,12-17,19-20,22-39H,11,18,21H2,(H2-,65,66,67,68,69,70);/q-1;+2/p-1/b61-50-,61-51-,62-52-,62-54-,63-53-,63-55-,64-56-,64-57-;
InChIKeyMYSVEDIGAHJWRN-VYKNZAOYSA-M
MW963.47 g/mol
LogP15.44
Rot. Bonds9

About zinc 4-pyren-1-yl-N-[4-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)phenyl]butanamide

zinc 4-pyren-1-yl-N-[4-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)phenyl]butanamide (PubChem CID 139253228) has the molecular formula C64H43N5OZn and a molecular weight of 963.47 g/mol. Its IUPAC name is zinc 4-pyren-1-yl-N-[4-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)phenyl]butanamide.

Molecular Properties

Compound Namezinc 4-pyren-1-yl-N-[4-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)phenyl]butanamide
PubChem CID139253228
Molecular FormulaC64H43N5OZn
Molecular Weight963.47 g/mol
Exact Mass961.28
IUPAC Namezinc 4-pyren-1-yl-N-[4-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)phenyl]butanamide
SMILESO=C(CCCc1ccc2ccc3cccc4ccc1c2c34)Nc1ccc(-c2c3nc(c(-c4ccccc4)c4ccc([n-]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[n-]5)C=C4)C=C3)cc1.[Zn+2]
InChIInChI=1S/C64H44N5O.Zn/c70-58(21-11-18-40-22-23-46-25-24-44-19-10-20-45-28-31-49(40)60(46)59(44)45)65-48-29-26-47(27-30-48)64-56-38-36-54(68-56)62(42-14-6-2-7-15-42)52-34-32-50(66-52)61(41-12-4-1-5-13-41)51-33-35-53(67-51)63(43-16-8-3-9-17-43)55-37-39-57(64)69-55;/h1-10,12-17,19-20,22-39H,11,18,21H2,(H2-,65,66,67,68,69,70);/q-1;+2/p-1/b61-50-,61-51-,62-52-,62-54-,63-53-,63-55-,64-56-,64-57-;
InChIKeyMYSVEDIGAHJWRN-VYKNZAOYSA-M
XLogP15.44
TPSA83.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500963.47
LogP ≤ 515.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze zinc 4-pyren-1-yl-N-[4-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)phenyl]butanamide with MolForge

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Related Compounds

dizinc;5,10,15-triphenyl-20-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)porphyrin-22,24-diide
CID 134908932
4-chloro-N-[4-(10,15,20-triphenyl-23,24-dihydroporphyrin-5-yl)phenyl]butanamide
CID 10887120
CID 170997510
CID 170997510
manganese(2+);5,10,15,20-tetraphenylporphyrin-22,24-diide
CID 636232
nickel(2+);5,10,15,20-tetraphenylporphyrin-22,24-diide
CID 3732295
copper(1+);5,10,15,20-tetraphenylporphyrin-22,24-diide
CID 5260273
silver;5,10,15,20-tetraphenylporphyrin-22,24-diide
CID 129011721
palladium(2+);5,10,15,20-tetraphenylporphyrin-22,24-diide
CID 58273727
N-cyclopenta-1,3-dien-1-yl-4-pyren-1-ylbutanamide
CID 177421250
N-prop-2-ynyl-5-pyren-1-ylpentanamide
CID 102019675
5-(4-hydroxy-3-methyl-1-oxo-4H-naphthalen-2-yl)-N-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]pentanamide
CID 136773301
(Z)-18-pyren-1-yloctadec-9-enoic acid
CID 141412763

Frequently Asked Questions

What is the IUPAC name of zinc 4-pyren-1-yl-N-[4-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)phenyl]butanamide?
The IUPAC name of zinc 4-pyren-1-yl-N-[4-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)phenyl]butanamide (CID 139253228) is zinc 4-pyren-1-yl-N-[4-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)phenyl]butanamide.
What is the SMILES notation for zinc 4-pyren-1-yl-N-[4-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)phenyl]butanamide?
The canonical SMILES for zinc 4-pyren-1-yl-N-[4-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)phenyl]butanamide is O=C(CCCc1ccc2ccc3cccc4ccc1c2c34)Nc1ccc(-c2c3nc(c(-c4ccccc4)c4ccc([n-]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[n-]5)C=C4)C=C3)cc1.[Zn+2].
What is the InChIKey of zinc 4-pyren-1-yl-N-[4-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)phenyl]butanamide?
The InChIKey is MYSVEDIGAHJWRN-VYKNZAOYSA-M. The full InChI is InChI=1S/C64H44N5O.Zn/c70-58(21-11-18-40-22-23-46-25-24-44-19-10-20-45-28-31-49(40)60(46)59(44)45)65-48-29-26-47(27-30-48)64-56-38-36-54(68-56)62(42-14-6-2-7-15-42)52-34-32-50(66-52)61(41-12-4-1-5-13-41)51-33-35-53(67-51)63(43-16-8-3-9-17-43)55-37-39-57(64)69-55;/h1-10,12-17,19-20,22-39H,11,18,21H2,(H2-,65,66,67,68,69,70);/q-1;+2/p-1/b61-50-,61-51-,62-52-,62-54-,63-53-,63-55-,64-56-,64-57-;.
What are the key properties of zinc 4-pyren-1-yl-N-[4-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)phenyl]butanamide?
zinc 4-pyren-1-yl-N-[4-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)phenyl]butanamide has a molecular weight of 963.47 g/mol, XLogP of 15.44, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for zinc 4-pyren-1-yl-N-[4-(10,15,20-triphenylporphyrin-22,24-diid-5-yl)phenyl]butanamide is sourced from PubChem (CID 139253228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).