2-[3-[4-[15-(4-methoxyphenyl)-10,20-dipyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]isoindole-1,3-dione

C54H41N7O4 — CID 123910317

IUPAC2-[3-[4-[15-(4-methoxyphenyl)-10,20-dipyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]isoindole-1,3-dione
SMILESCOc1ccc(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/C54H41N7O4/c1-64-37-11-7-33(8-12-37)49-41-15-19-45(57-41)51(35-23-27-55-28-24-35)47-21-17-43(59-47)50(44-18-22-48(60-44)52(36-25-29-56-30-26-36)46-20-16-42(49)58-46)34-9-13-38(14-10-34)65-32-4-31-61-53(62)39-5-2-3-6-40(39)54(61)63/h2-3,5-30,57-60H,4,31-32H2,1H3
InChIKeyFINDMCVEELGDTC-UHFFFAOYSA-N
MW851.97 g/mol
LogP6.17
Rot. Bonds10

About 2-[3-[4-[15-(4-methoxyphenyl)-10,20-dipyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]isoindole-1,3-dione

2-[3-[4-[15-(4-methoxyphenyl)-10,20-dipyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]isoindole-1,3-dione (PubChem CID 123910317) has the molecular formula C54H41N7O4 and a molecular weight of 851.97 g/mol. Its IUPAC name is 2-[3-[4-[15-(4-methoxyphenyl)-10,20-dipyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[4-[15-(4-methoxyphenyl)-10,20-dipyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]isoindole-1,3-dione
PubChem CID123910317
Molecular FormulaC54H41N7O4
Molecular Weight851.97 g/mol
Exact Mass851.32
IUPAC Name2-[3-[4-[15-(4-methoxyphenyl)-10,20-dipyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]isoindole-1,3-dione
SMILESCOc1ccc(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/C54H41N7O4/c1-64-37-11-7-33(8-12-37)49-41-15-19-45(57-41)51(35-23-27-55-28-24-35)47-21-17-43(59-47)50(44-18-22-48(60-44)52(36-25-29-56-30-26-36)46-20-16-42(49)58-46)34-9-13-38(14-10-34)65-32-4-31-61-53(62)39-5-2-3-6-40(39)54(61)63/h2-3,5-30,57-60H,4,31-32H2,1H3
InChIKeyFINDMCVEELGDTC-UHFFFAOYSA-N
XLogP6.17
TPSA144.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.97
LogP ≤ 56.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[15-(4-methoxyphenyl)-10,20-dipyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-[4-[15-(4-methoxyphenyl)-10,20-dipyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]isoindole-1,3-dione (CID 123910317) is 2-[3-[4-[15-(4-methoxyphenyl)-10,20-dipyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-[4-[15-(4-methoxyphenyl)-10,20-dipyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-[4-[15-(4-methoxyphenyl)-10,20-dipyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]isoindole-1,3-dione is COc1ccc(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 2-[3-[4-[15-(4-methoxyphenyl)-10,20-dipyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]isoindole-1,3-dione?
The InChIKey is FINDMCVEELGDTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H41N7O4/c1-64-37-11-7-33(8-12-37)49-41-15-19-45(57-41)51(35-23-27-55-28-24-35)47-21-17-43(59-47)50(44-18-22-48(60-44)52(36-25-29-56-30-26-36)46-20-16-42(49)58-46)34-9-13-38(14-10-34)65-32-4-31-61-53(62)39-5-2-3-6-40(39)54(61)63/h2-3,5-30,57-60H,4,31-32H2,1H3.
What are the key properties of 2-[3-[4-[15-(4-methoxyphenyl)-10,20-dipyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]isoindole-1,3-dione?
2-[3-[4-[15-(4-methoxyphenyl)-10,20-dipyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]isoindole-1,3-dione has a molecular weight of 851.97 g/mol, XLogP of 6.17, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[15-(4-methoxyphenyl)-10,20-dipyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propyl]isoindole-1,3-dione is sourced from PubChem (CID 123910317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).