(6Z)-6-[[2-[bis[2-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]ethyl]amino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one;erbium

C27H30ErN4O3 — CID 11786905

IUPAC(6Z)-6-[[2-[bis[2-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]ethyl]amino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one;erbium
SMILESO=C1C=CC=C/C1=C/NCCN(CCN/C=C1/C=CC=CC1=O)CCN/C=C1/C=CC=CC1=O.[Er]
InChIInChI=1S/C27H30N4O3.Er/c32-25-10-4-1-7-22(25)19-28-13-16-31(17-14-29-20-23-8-2-5-11-26(23)33)18-15-30-21-24-9-3-6-12-27(24)34;/h1-12,19-21,28-30H,13-18H2;/b22-19-,23-20-,24-21-;
InChIKeyFHFLRDCDCYJFHI-OGCOIZSQSA-N
MW625.82 g/mol
LogP1.79
Rot. Bonds12

About (6Z)-6-[[2-[bis[2-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]ethyl]amino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one;erbium

(6Z)-6-[[2-[bis[2-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]ethyl]amino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one;erbium (PubChem CID 11786905) has the molecular formula C27H30ErN4O3 and a molecular weight of 625.82 g/mol. Its IUPAC name is (6Z)-6-[[2-[bis[2-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]ethyl]amino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one;erbium.

Molecular Properties

Compound Name(6Z)-6-[[2-[bis[2-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]ethyl]amino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one;erbium
PubChem CID11786905
Molecular FormulaC27H30ErN4O3
Molecular Weight625.82 g/mol
Exact Mass624.16
IUPAC Name(6Z)-6-[[2-[bis[2-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]ethyl]amino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one;erbium
SMILESO=C1C=CC=C/C1=C/NCCN(CCN/C=C1/C=CC=CC1=O)CCN/C=C1/C=CC=CC1=O.[Er]
InChIInChI=1S/C27H30N4O3.Er/c32-25-10-4-1-7-22(25)19-28-13-16-31(17-14-29-20-23-8-2-5-11-26(23)33)18-15-30-21-24-9-3-6-12-27(24)34;/h1-12,19-21,28-30H,13-18H2;/b22-19-,23-20-,24-21-;
InChIKeyFHFLRDCDCYJFHI-OGCOIZSQSA-N
XLogP1.79
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.82
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (6Z)-6-[[2-[bis[2-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]ethyl]amino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one;erbium with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6Z)-6-[[2-[bis[2-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]ethyl]amino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one;erbium?
The IUPAC name of (6Z)-6-[[2-[bis[2-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]ethyl]amino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one;erbium (CID 11786905) is (6Z)-6-[[2-[bis[2-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]ethyl]amino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one;erbium.
What is the SMILES notation for (6Z)-6-[[2-[bis[2-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]ethyl]amino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one;erbium?
The canonical SMILES for (6Z)-6-[[2-[bis[2-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]ethyl]amino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one;erbium is O=C1C=CC=C/C1=C/NCCN(CCN/C=C1/C=CC=CC1=O)CCN/C=C1/C=CC=CC1=O.[Er].
What is the InChIKey of (6Z)-6-[[2-[bis[2-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]ethyl]amino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one;erbium?
The InChIKey is FHFLRDCDCYJFHI-OGCOIZSQSA-N. The full InChI is InChI=1S/C27H30N4O3.Er/c32-25-10-4-1-7-22(25)19-28-13-16-31(17-14-29-20-23-8-2-5-11-26(23)33)18-15-30-21-24-9-3-6-12-27(24)34;/h1-12,19-21,28-30H,13-18H2;/b22-19-,23-20-,24-21-;.
What are the key properties of (6Z)-6-[[2-[bis[2-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]ethyl]amino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one;erbium?
(6Z)-6-[[2-[bis[2-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]ethyl]amino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one;erbium has a molecular weight of 625.82 g/mol, XLogP of 1.79, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-6-[[2-[bis[2-[[(Z)-(6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]ethyl]amino]ethylamino]methylidene]cyclohexa-2,4-dien-1-one;erbium is sourced from PubChem (CID 11786905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).