3-[4-[15-(4-methoxyphenyl)-10,20-dipyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propan-1-amine

C46H39N7O2 — CID 123309067

IUPAC3-[4-[15-(4-methoxyphenyl)-10,20-dipyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propan-1-amine
SMILESCOc1ccc(C2=c3ccc([nH]3)=C(c3ccncc3)c3ccc([nH]3)C(c3ccc(OCCCN)cc3)=c3ccc([nH]3)=C(c3ccncc3)c3ccc2[nH]3)cc1
InChIInChI=1S/C46H39N7O2/c1-54-33-7-3-29(4-8-33)43-35-11-15-39(50-35)45(31-19-24-48-25-20-31)41-17-13-37(52-41)44(30-5-9-34(10-6-30)55-28-2-23-47)38-14-18-42(53-38)46(32-21-26-49-27-22-32)40-16-12-36(43)51-40/h3-22,24-27,50-53H,2,23,28,47H2,1H3
InChIKeyZKGIZGSEUUFMHP-UHFFFAOYSA-N
MW721.87 g/mol
LogP4.83
Rot. Bonds9

About 3-[4-[15-(4-methoxyphenyl)-10,20-dipyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propan-1-amine

3-[4-[15-(4-methoxyphenyl)-10,20-dipyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propan-1-amine (PubChem CID 123309067) has the molecular formula C46H39N7O2 and a molecular weight of 721.87 g/mol. Its IUPAC name is 3-[4-[15-(4-methoxyphenyl)-10,20-dipyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propan-1-amine.

Molecular Properties

Compound Name3-[4-[15-(4-methoxyphenyl)-10,20-dipyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propan-1-amine
PubChem CID123309067
Molecular FormulaC46H39N7O2
Molecular Weight721.87 g/mol
Exact Mass721.32
IUPAC Name3-[4-[15-(4-methoxyphenyl)-10,20-dipyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propan-1-amine
SMILESCOc1ccc(C2=c3ccc([nH]3)=C(c3ccncc3)c3ccc([nH]3)C(c3ccc(OCCCN)cc3)=c3ccc([nH]3)=C(c3ccncc3)c3ccc2[nH]3)cc1
InChIInChI=1S/C46H39N7O2/c1-54-33-7-3-29(4-8-33)43-35-11-15-39(50-35)45(31-19-24-48-25-20-31)41-17-13-37(52-41)44(30-5-9-34(10-6-30)55-28-2-23-47)38-14-18-42(53-38)46(32-21-26-49-27-22-32)40-16-12-36(43)51-40/h3-22,24-27,50-53H,2,23,28,47H2,1H3
InChIKeyZKGIZGSEUUFMHP-UHFFFAOYSA-N
XLogP4.83
TPSA133.42 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500721.87
LogP ≤ 54.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[15-(4-methoxyphenyl)-10,20-dipyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propan-1-amine?
The IUPAC name of 3-[4-[15-(4-methoxyphenyl)-10,20-dipyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propan-1-amine (CID 123309067) is 3-[4-[15-(4-methoxyphenyl)-10,20-dipyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propan-1-amine.
What is the SMILES notation for 3-[4-[15-(4-methoxyphenyl)-10,20-dipyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propan-1-amine?
The canonical SMILES for 3-[4-[15-(4-methoxyphenyl)-10,20-dipyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propan-1-amine is COc1ccc(C2=c3ccc([nH]3)=C(c3ccncc3)c3ccc([nH]3)C(c3ccc(OCCCN)cc3)=c3ccc([nH]3)=C(c3ccncc3)c3ccc2[nH]3)cc1.
What is the InChIKey of 3-[4-[15-(4-methoxyphenyl)-10,20-dipyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propan-1-amine?
The InChIKey is ZKGIZGSEUUFMHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H39N7O2/c1-54-33-7-3-29(4-8-33)43-35-11-15-39(50-35)45(31-19-24-48-25-20-31)41-17-13-37(52-41)44(30-5-9-34(10-6-30)55-28-2-23-47)38-14-18-42(53-38)46(32-21-26-49-27-22-32)40-16-12-36(43)51-40/h3-22,24-27,50-53H,2,23,28,47H2,1H3.
What are the key properties of 3-[4-[15-(4-methoxyphenyl)-10,20-dipyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propan-1-amine?
3-[4-[15-(4-methoxyphenyl)-10,20-dipyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propan-1-amine has a molecular weight of 721.87 g/mol, XLogP of 4.83, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[15-(4-methoxyphenyl)-10,20-dipyridin-4-yl-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]propan-1-amine is sourced from PubChem (CID 123309067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).