(1R,9R,13E)-1-[[(E)-3-anthracen-9-ylprop-2-enylidene]amino]-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one

C32H28N2O — CID 87226046

IUPAC(1R,9R,13E)-1-[[(E)-3-anthracen-9-ylprop-2-enylidene]amino]-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one
SMILESC/C=C1\[C@H]2C=C(C)C[C@]1(/N=C/C=C/c1c3ccccc3cc3ccccc13)c1ccc(=O)[nH]c1C2
InChIInChI=1S/C32H28N2O/c1-3-28-24-17-21(2)20-32(28,29-14-15-31(35)34-30(29)19-24)33-16-8-13-27-25-11-6-4-9-22(25)18-23-10-5-7-12-26(23)27/h3-18,24H,19-20H2,1-2H3,(H,34,35)/b13-8+,28-3+,33-16+/t24-,32+/m0/s1
InChIKeyRUWOFBBSEMTPBN-MDWGXHDKSA-N
MW456.59 g/mol
LogP7.13
Rot. Bonds3

About (1R,9R,13E)-1-[[(E)-3-anthracen-9-ylprop-2-enylidene]amino]-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one

(1R,9R,13E)-1-[[(E)-3-anthracen-9-ylprop-2-enylidene]amino]-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one (PubChem CID 87226046) has the molecular formula C32H28N2O and a molecular weight of 456.59 g/mol. Its IUPAC name is (1R,9R,13E)-1-[[(E)-3-anthracen-9-ylprop-2-enylidene]amino]-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one.

Molecular Properties

Compound Name(1R,9R,13E)-1-[[(E)-3-anthracen-9-ylprop-2-enylidene]amino]-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one
PubChem CID87226046
Molecular FormulaC32H28N2O
Molecular Weight456.59 g/mol
Exact Mass456.22
IUPAC Name(1R,9R,13E)-1-[[(E)-3-anthracen-9-ylprop-2-enylidene]amino]-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one
SMILESC/C=C1\[C@H]2C=C(C)C[C@]1(/N=C/C=C/c1c3ccccc3cc3ccccc13)c1ccc(=O)[nH]c1C2
InChIInChI=1S/C32H28N2O/c1-3-28-24-17-21(2)20-32(28,29-14-15-31(35)34-30(29)19-24)33-16-8-13-27-25-11-6-4-9-22(25)18-23-10-5-7-12-26(23)27/h3-18,24H,19-20H2,1-2H3,(H,34,35)/b13-8+,28-3+,33-16+/t24-,32+/m0/s1
InChIKeyRUWOFBBSEMTPBN-MDWGXHDKSA-N
XLogP7.13
TPSA45.22 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.59
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,9R,13E)-1-[[(E)-3-anthracen-9-ylprop-2-enylidene]amino]-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one?
The IUPAC name of (1R,9R,13E)-1-[[(E)-3-anthracen-9-ylprop-2-enylidene]amino]-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one (CID 87226046) is (1R,9R,13E)-1-[[(E)-3-anthracen-9-ylprop-2-enylidene]amino]-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one.
What is the SMILES notation for (1R,9R,13E)-1-[[(E)-3-anthracen-9-ylprop-2-enylidene]amino]-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one?
The canonical SMILES for (1R,9R,13E)-1-[[(E)-3-anthracen-9-ylprop-2-enylidene]amino]-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one is C/C=C1\[C@H]2C=C(C)C[C@]1(/N=C/C=C/c1c3ccccc3cc3ccccc13)c1ccc(=O)[nH]c1C2.
What is the InChIKey of (1R,9R,13E)-1-[[(E)-3-anthracen-9-ylprop-2-enylidene]amino]-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one?
The InChIKey is RUWOFBBSEMTPBN-MDWGXHDKSA-N. The full InChI is InChI=1S/C32H28N2O/c1-3-28-24-17-21(2)20-32(28,29-14-15-31(35)34-30(29)19-24)33-16-8-13-27-25-11-6-4-9-22(25)18-23-10-5-7-12-26(23)27/h3-18,24H,19-20H2,1-2H3,(H,34,35)/b13-8+,28-3+,33-16+/t24-,32+/m0/s1.
What are the key properties of (1R,9R,13E)-1-[[(E)-3-anthracen-9-ylprop-2-enylidene]amino]-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one?
(1R,9R,13E)-1-[[(E)-3-anthracen-9-ylprop-2-enylidene]amino]-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one has a molecular weight of 456.59 g/mol, XLogP of 7.13, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,13E)-1-[[(E)-3-anthracen-9-ylprop-2-enylidene]amino]-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one is sourced from PubChem (CID 87226046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).