4-[4-[15-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-10,20-dipyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]butanenitrile

C57H44N8O4 — CID 123741959

IUPAC4-[4-[15-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-10,20-dipyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]butanenitrile
SMILESN#CCCCOc1ccc(C2=c3ccc([nH]3)=C(c3ccncc3)c3ccc([nH]3)C(c3ccc(OCCCN4C(=O)c5ccccc5C4=O)cc3)=c3ccc([nH]3)=C(c3ccncc3)c3ccc2[nH]3)cc1
InChIInChI=1S/C57H44N8O4/c58-28-3-4-34-68-40-12-8-36(9-13-40)52-44-16-20-48(61-44)54(38-24-29-59-30-25-38)50-22-18-46(63-50)53(47-19-23-51(64-47)55(39-26-31-60-32-27-39)49-21-17-45(52)62-49)37-10-14-41(15-11-37)69-35-5-33-65-56(66)42-6-1-2-7-43(42)57(65)67/h1-2,6-27,29-32,61-64H,3-5,33-35H2
InChIKeyNUBGVQLTZVWHNZ-UHFFFAOYSA-N
MW905.03 g/mol
LogP6.84
Rot. Bonds13

About 4-[4-[15-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-10,20-dipyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]butanenitrile

4-[4-[15-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-10,20-dipyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]butanenitrile (PubChem CID 123741959) has the molecular formula C57H44N8O4 and a molecular weight of 905.03 g/mol. Its IUPAC name is 4-[4-[15-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-10,20-dipyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]butanenitrile.

Molecular Properties

Compound Name4-[4-[15-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-10,20-dipyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]butanenitrile
PubChem CID123741959
Molecular FormulaC57H44N8O4
Molecular Weight905.03 g/mol
Exact Mass904.35
IUPAC Name4-[4-[15-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-10,20-dipyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]butanenitrile
SMILESN#CCCCOc1ccc(C2=c3ccc([nH]3)=C(c3ccncc3)c3ccc([nH]3)C(c3ccc(OCCCN4C(=O)c5ccccc5C4=O)cc3)=c3ccc([nH]3)=C(c3ccncc3)c3ccc2[nH]3)cc1
InChIInChI=1S/C57H44N8O4/c58-28-3-4-34-68-40-12-8-36(9-13-40)52-44-16-20-48(61-44)54(38-24-29-59-30-25-38)50-22-18-46(63-50)53(47-19-23-51(64-47)55(39-26-31-60-32-27-39)49-21-17-45(52)62-49)37-10-14-41(15-11-37)69-35-5-33-65-56(66)42-6-1-2-7-43(42)57(65)67/h1-2,6-27,29-32,61-64H,3-5,33-35H2
InChIKeyNUBGVQLTZVWHNZ-UHFFFAOYSA-N
XLogP6.84
TPSA168.57 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500905.03
LogP ≤ 56.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[4-[15-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-10,20-dipyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]butanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[15-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-10,20-dipyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]butanenitrile?
The IUPAC name of 4-[4-[15-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-10,20-dipyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]butanenitrile (CID 123741959) is 4-[4-[15-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-10,20-dipyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]butanenitrile.
What is the SMILES notation for 4-[4-[15-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-10,20-dipyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]butanenitrile?
The canonical SMILES for 4-[4-[15-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-10,20-dipyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]butanenitrile is N#CCCCOc1ccc(C2=c3ccc([nH]3)=C(c3ccncc3)c3ccc([nH]3)C(c3ccc(OCCCN4C(=O)c5ccccc5C4=O)cc3)=c3ccc([nH]3)=C(c3ccncc3)c3ccc2[nH]3)cc1.
What is the InChIKey of 4-[4-[15-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-10,20-dipyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]butanenitrile?
The InChIKey is NUBGVQLTZVWHNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H44N8O4/c58-28-3-4-34-68-40-12-8-36(9-13-40)52-44-16-20-48(61-44)54(38-24-29-59-30-25-38)50-22-18-46(63-50)53(47-19-23-51(64-47)55(39-26-31-60-32-27-39)49-21-17-45(52)62-49)37-10-14-41(15-11-37)69-35-5-33-65-56(66)42-6-1-2-7-43(42)57(65)67/h1-2,6-27,29-32,61-64H,3-5,33-35H2.
What are the key properties of 4-[4-[15-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-10,20-dipyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]butanenitrile?
4-[4-[15-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-10,20-dipyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]butanenitrile has a molecular weight of 905.03 g/mol, XLogP of 6.84, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[15-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]-10,20-dipyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]butanenitrile is sourced from PubChem (CID 123741959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).