6-chloro-1,4-bis(cyclohexylamino)anthracene-9,10-dione

C26H29ClN2O2 — CID 71355818

IUPAC6-chloro-1,4-bis(cyclohexylamino)anthracene-9,10-dione
SMILESO=C1c2ccc(Cl)cc2C(=O)c2c(NC3CCCCC3)ccc(NC3CCCCC3)c21
InChIInChI=1S/C26H29ClN2O2/c27-16-11-12-19-20(15-16)26(31)24-22(29-18-9-5-2-6-10-18)14-13-21(23(24)25(19)30)28-17-7-3-1-4-8-17/h11-15,17-18,28-29H,1-10H2
InChIKeyOYHYXJOUXJKBSO-UHFFFAOYSA-N
MW436.98 g/mol
LogP6.60
Rot. Bonds4

About 6-chloro-1,4-bis(cyclohexylamino)anthracene-9,10-dione

6-chloro-1,4-bis(cyclohexylamino)anthracene-9,10-dione (PubChem CID 71355818) has the molecular formula C26H29ClN2O2 and a molecular weight of 436.98 g/mol. Its IUPAC name is 6-chloro-1,4-bis(cyclohexylamino)anthracene-9,10-dione.

Molecular Properties

Compound Name6-chloro-1,4-bis(cyclohexylamino)anthracene-9,10-dione
PubChem CID71355818
Molecular FormulaC26H29ClN2O2
Molecular Weight436.98 g/mol
Exact Mass436.19
IUPAC Name6-chloro-1,4-bis(cyclohexylamino)anthracene-9,10-dione
SMILESO=C1c2ccc(Cl)cc2C(=O)c2c(NC3CCCCC3)ccc(NC3CCCCC3)c21
InChIInChI=1S/C26H29ClN2O2/c27-16-11-12-19-20(15-16)26(31)24-22(29-18-9-5-2-6-10-18)14-13-21(23(24)25(19)30)28-17-7-3-1-4-8-17/h11-15,17-18,28-29H,1-10H2
InChIKeyOYHYXJOUXJKBSO-UHFFFAOYSA-N
XLogP6.60
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.98
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-1,4-bis(cyclohexylamino)anthracene-9,10-dione?
The IUPAC name of 6-chloro-1,4-bis(cyclohexylamino)anthracene-9,10-dione (CID 71355818) is 6-chloro-1,4-bis(cyclohexylamino)anthracene-9,10-dione.
What is the SMILES notation for 6-chloro-1,4-bis(cyclohexylamino)anthracene-9,10-dione?
The canonical SMILES for 6-chloro-1,4-bis(cyclohexylamino)anthracene-9,10-dione is O=C1c2ccc(Cl)cc2C(=O)c2c(NC3CCCCC3)ccc(NC3CCCCC3)c21.
What is the InChIKey of 6-chloro-1,4-bis(cyclohexylamino)anthracene-9,10-dione?
The InChIKey is OYHYXJOUXJKBSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN2O2/c27-16-11-12-19-20(15-16)26(31)24-22(29-18-9-5-2-6-10-18)14-13-21(23(24)25(19)30)28-17-7-3-1-4-8-17/h11-15,17-18,28-29H,1-10H2.
What are the key properties of 6-chloro-1,4-bis(cyclohexylamino)anthracene-9,10-dione?
6-chloro-1,4-bis(cyclohexylamino)anthracene-9,10-dione has a molecular weight of 436.98 g/mol, XLogP of 6.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1,4-bis(cyclohexylamino)anthracene-9,10-dione is sourced from PubChem (CID 71355818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).