1-(3-amino-23H-porphyrin-2-ylidene)-3-phenylprop-2-en-1-ol

C29H21N5O — CID 161269012

IUPAC1-(3-amino-23H-porphyrin-2-ylidene)-3-phenylprop-2-en-1-ol
SMILESNC1=C2/C=C3/C=CC(=N3)/C=c3/cc/c([nH]3)=C/C3=N/C(=C\C(=N2)C1=C(O)C=Cc1ccccc1)C=C3
InChIInChI=1S/C29H21N5O/c30-29-26-17-24-12-10-22(33-24)15-20-8-7-19(31-20)14-21-9-11-23(32-21)16-25(34-26)28(29)27(35)13-6-18-4-2-1-3-5-18/h1-17,31,35H,30H2/b13-6?,19-14-,20-15-,23-16-,24-17-,28-27?
InChIKeyMLOXCIMTPRJNQK-KMOVFPGQSA-N
MW455.52 g/mol
LogP3.53
Rot. Bonds2

About 1-(3-amino-23H-porphyrin-2-ylidene)-3-phenylprop-2-en-1-ol

1-(3-amino-23H-porphyrin-2-ylidene)-3-phenylprop-2-en-1-ol (PubChem CID 161269012) has the molecular formula C29H21N5O and a molecular weight of 455.52 g/mol. Its IUPAC name is 1-(3-amino-23H-porphyrin-2-ylidene)-3-phenylprop-2-en-1-ol.

Molecular Properties

Compound Name1-(3-amino-23H-porphyrin-2-ylidene)-3-phenylprop-2-en-1-ol
PubChem CID161269012
Molecular FormulaC29H21N5O
Molecular Weight455.52 g/mol
Exact Mass455.17
IUPAC Name1-(3-amino-23H-porphyrin-2-ylidene)-3-phenylprop-2-en-1-ol
SMILESNC1=C2/C=C3/C=CC(=N3)/C=c3/cc/c([nH]3)=C/C3=N/C(=C\C(=N2)C1=C(O)C=Cc1ccccc1)C=C3
InChIInChI=1S/C29H21N5O/c30-29-26-17-24-12-10-22(33-24)15-20-8-7-19(31-20)14-21-9-11-23(32-21)16-25(34-26)28(29)27(35)13-6-18-4-2-1-3-5-18/h1-17,31,35H,30H2/b13-6?,19-14-,20-15-,23-16-,24-17-,28-27?
InChIKeyMLOXCIMTPRJNQK-KMOVFPGQSA-N
XLogP3.53
TPSA99.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-23H-porphyrin-2-ylidene)-3-phenylprop-2-en-1-ol?
The IUPAC name of 1-(3-amino-23H-porphyrin-2-ylidene)-3-phenylprop-2-en-1-ol (CID 161269012) is 1-(3-amino-23H-porphyrin-2-ylidene)-3-phenylprop-2-en-1-ol.
What is the SMILES notation for 1-(3-amino-23H-porphyrin-2-ylidene)-3-phenylprop-2-en-1-ol?
The canonical SMILES for 1-(3-amino-23H-porphyrin-2-ylidene)-3-phenylprop-2-en-1-ol is NC1=C2/C=C3/C=CC(=N3)/C=c3/cc/c([nH]3)=C/C3=N/C(=C\C(=N2)C1=C(O)C=Cc1ccccc1)C=C3.
What is the InChIKey of 1-(3-amino-23H-porphyrin-2-ylidene)-3-phenylprop-2-en-1-ol?
The InChIKey is MLOXCIMTPRJNQK-KMOVFPGQSA-N. The full InChI is InChI=1S/C29H21N5O/c30-29-26-17-24-12-10-22(33-24)15-20-8-7-19(31-20)14-21-9-11-23(32-21)16-25(34-26)28(29)27(35)13-6-18-4-2-1-3-5-18/h1-17,31,35H,30H2/b13-6?,19-14-,20-15-,23-16-,24-17-,28-27?.
What are the key properties of 1-(3-amino-23H-porphyrin-2-ylidene)-3-phenylprop-2-en-1-ol?
1-(3-amino-23H-porphyrin-2-ylidene)-3-phenylprop-2-en-1-ol has a molecular weight of 455.52 g/mol, XLogP of 3.53, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-23H-porphyrin-2-ylidene)-3-phenylprop-2-en-1-ol is sourced from PubChem (CID 161269012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).