3-[4-(10,15,20-tripyridin-4-yl-2,3-didehydro-21,22,23,24-tetrahydroporphyrin-5-yl)phenoxy]propan-1-amine

C44H34N8O — CID 90810156

IUPAC3-[4-(10,15,20-tripyridin-4-yl-2,3-didehydro-21,22,23,24-tetrahydroporphyrin-5-yl)phenoxy]propan-1-amine
SMILESNCCCOc1ccc(C2=c3c#cc([nH]3)=C(c3ccncc3)c3ccc([nH]3)C(c3ccncc3)=c3ccc([nH]3)=C(c3ccncc3)c3ccc2[nH]3)cc1
InChIInChI=1S/C44H34N8O/c45-20-1-27-53-32-4-2-28(3-5-32)41-33-6-8-35(49-33)42(29-14-21-46-22-15-29)37-10-12-39(51-37)44(31-18-25-48-26-19-31)40-13-11-38(52-40)43(30-16-23-47-24-17-30)36-9-7-34(41)50-36/h2-6,8,10-19,21-26,49-52H,1,20,27,45H2
InChIKeyGEMHWMCMCOPGQJ-UHFFFAOYSA-N
MW690.81 g/mol
LogP3.81
Rot. Bonds8

About 3-[4-(10,15,20-tripyridin-4-yl-2,3-didehydro-21,22,23,24-tetrahydroporphyrin-5-yl)phenoxy]propan-1-amine

3-[4-(10,15,20-tripyridin-4-yl-2,3-didehydro-21,22,23,24-tetrahydroporphyrin-5-yl)phenoxy]propan-1-amine (PubChem CID 90810156) has the molecular formula C44H34N8O and a molecular weight of 690.81 g/mol. Its IUPAC name is 3-[4-(10,15,20-tripyridin-4-yl-2,3-didehydro-21,22,23,24-tetrahydroporphyrin-5-yl)phenoxy]propan-1-amine.

Molecular Properties

Compound Name3-[4-(10,15,20-tripyridin-4-yl-2,3-didehydro-21,22,23,24-tetrahydroporphyrin-5-yl)phenoxy]propan-1-amine
PubChem CID90810156
Molecular FormulaC44H34N8O
Molecular Weight690.81 g/mol
Exact Mass690.29
IUPAC Name3-[4-(10,15,20-tripyridin-4-yl-2,3-didehydro-21,22,23,24-tetrahydroporphyrin-5-yl)phenoxy]propan-1-amine
SMILESNCCCOc1ccc(C2=c3c#cc([nH]3)=C(c3ccncc3)c3ccc([nH]3)C(c3ccncc3)=c3ccc([nH]3)=C(c3ccncc3)c3ccc2[nH]3)cc1
InChIInChI=1S/C44H34N8O/c45-20-1-27-53-32-4-2-28(3-5-32)41-33-6-8-35(49-33)42(29-14-21-46-22-15-29)37-10-12-39(51-37)44(31-18-25-48-26-19-31)40-13-11-38(52-40)43(30-16-23-47-24-17-30)36-9-7-34(41)50-36/h2-6,8,10-19,21-26,49-52H,1,20,27,45H2
InChIKeyGEMHWMCMCOPGQJ-UHFFFAOYSA-N
XLogP3.81
TPSA137.08 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500690.81
LogP ≤ 53.81
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-(10,15,20-tripyridin-4-yl-2,3-didehydro-21,22,23,24-tetrahydroporphyrin-5-yl)phenoxy]propan-1-amine?
The IUPAC name of 3-[4-(10,15,20-tripyridin-4-yl-2,3-didehydro-21,22,23,24-tetrahydroporphyrin-5-yl)phenoxy]propan-1-amine (CID 90810156) is 3-[4-(10,15,20-tripyridin-4-yl-2,3-didehydro-21,22,23,24-tetrahydroporphyrin-5-yl)phenoxy]propan-1-amine.
What is the SMILES notation for 3-[4-(10,15,20-tripyridin-4-yl-2,3-didehydro-21,22,23,24-tetrahydroporphyrin-5-yl)phenoxy]propan-1-amine?
The canonical SMILES for 3-[4-(10,15,20-tripyridin-4-yl-2,3-didehydro-21,22,23,24-tetrahydroporphyrin-5-yl)phenoxy]propan-1-amine is NCCCOc1ccc(C2=c3c#cc([nH]3)=C(c3ccncc3)c3ccc([nH]3)C(c3ccncc3)=c3ccc([nH]3)=C(c3ccncc3)c3ccc2[nH]3)cc1.
What is the InChIKey of 3-[4-(10,15,20-tripyridin-4-yl-2,3-didehydro-21,22,23,24-tetrahydroporphyrin-5-yl)phenoxy]propan-1-amine?
The InChIKey is GEMHWMCMCOPGQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H34N8O/c45-20-1-27-53-32-4-2-28(3-5-32)41-33-6-8-35(49-33)42(29-14-21-46-22-15-29)37-10-12-39(51-37)44(31-18-25-48-26-19-31)40-13-11-38(52-40)43(30-16-23-47-24-17-30)36-9-7-34(41)50-36/h2-6,8,10-19,21-26,49-52H,1,20,27,45H2.
What are the key properties of 3-[4-(10,15,20-tripyridin-4-yl-2,3-didehydro-21,22,23,24-tetrahydroporphyrin-5-yl)phenoxy]propan-1-amine?
3-[4-(10,15,20-tripyridin-4-yl-2,3-didehydro-21,22,23,24-tetrahydroporphyrin-5-yl)phenoxy]propan-1-amine has a molecular weight of 690.81 g/mol, XLogP of 3.81, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(10,15,20-tripyridin-4-yl-2,3-didehydro-21,22,23,24-tetrahydroporphyrin-5-yl)phenoxy]propan-1-amine is sourced from PubChem (CID 90810156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).