2-[(10-cyclohexyl-9,9-dimethylacridin-2-yl)methylidene]cyclopenta[b]anthracene-1,3-dione

C39H33NO2 — CID 154970569

IUPAC2-[(10-cyclohexyl-9,9-dimethylacridin-2-yl)methylidene]cyclopenta[b]anthracene-1,3-dione
SMILESCC1(C)c2ccccc2N(C2CCCCC2)c2ccc(C=C3C(=O)c4cc5cc6ccccc6cc5cc4C3=O)cc21
InChIInChI=1S/C39H33NO2/c1-39(2)33-14-8-9-15-35(33)40(29-12-4-3-5-13-29)36-17-16-24(19-34(36)39)18-32-37(41)30-22-27-20-25-10-6-7-11-26(25)21-28(27)23-31(30)38(32)42/h6-11,14-23,29H,3-5,12-13H2,1-2H3
InChIKeyCHMPJLQTQBNKRJ-UHFFFAOYSA-N
MW547.70 g/mol
LogP9.57
Rot. Bonds2

About 2-[(10-cyclohexyl-9,9-dimethylacridin-2-yl)methylidene]cyclopenta[b]anthracene-1,3-dione

2-[(10-cyclohexyl-9,9-dimethylacridin-2-yl)methylidene]cyclopenta[b]anthracene-1,3-dione (PubChem CID 154970569) has the molecular formula C39H33NO2 and a molecular weight of 547.70 g/mol. Its IUPAC name is 2-[(10-cyclohexyl-9,9-dimethylacridin-2-yl)methylidene]cyclopenta[b]anthracene-1,3-dione.

Molecular Properties

Compound Name2-[(10-cyclohexyl-9,9-dimethylacridin-2-yl)methylidene]cyclopenta[b]anthracene-1,3-dione
PubChem CID154970569
Molecular FormulaC39H33NO2
Molecular Weight547.70 g/mol
Exact Mass547.25
IUPAC Name2-[(10-cyclohexyl-9,9-dimethylacridin-2-yl)methylidene]cyclopenta[b]anthracene-1,3-dione
SMILESCC1(C)c2ccccc2N(C2CCCCC2)c2ccc(C=C3C(=O)c4cc5cc6ccccc6cc5cc4C3=O)cc21
InChIInChI=1S/C39H33NO2/c1-39(2)33-14-8-9-15-35(33)40(29-12-4-3-5-13-29)36-17-16-24(19-34(36)39)18-32-37(41)30-22-27-20-25-10-6-7-11-26(25)21-28(27)23-31(30)38(32)42/h6-11,14-23,29H,3-5,12-13H2,1-2H3
InChIKeyCHMPJLQTQBNKRJ-UHFFFAOYSA-N
XLogP9.57
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.70
LogP ≤ 59.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', '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 2-[(10-cyclohexyl-9,9-dimethylacridin-2-yl)methylidene]cyclopenta[b]anthracene-1,3-dione?
The IUPAC name of 2-[(10-cyclohexyl-9,9-dimethylacridin-2-yl)methylidene]cyclopenta[b]anthracene-1,3-dione (CID 154970569) is 2-[(10-cyclohexyl-9,9-dimethylacridin-2-yl)methylidene]cyclopenta[b]anthracene-1,3-dione.
What is the SMILES notation for 2-[(10-cyclohexyl-9,9-dimethylacridin-2-yl)methylidene]cyclopenta[b]anthracene-1,3-dione?
The canonical SMILES for 2-[(10-cyclohexyl-9,9-dimethylacridin-2-yl)methylidene]cyclopenta[b]anthracene-1,3-dione is CC1(C)c2ccccc2N(C2CCCCC2)c2ccc(C=C3C(=O)c4cc5cc6ccccc6cc5cc4C3=O)cc21.
What is the InChIKey of 2-[(10-cyclohexyl-9,9-dimethylacridin-2-yl)methylidene]cyclopenta[b]anthracene-1,3-dione?
The InChIKey is CHMPJLQTQBNKRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H33NO2/c1-39(2)33-14-8-9-15-35(33)40(29-12-4-3-5-13-29)36-17-16-24(19-34(36)39)18-32-37(41)30-22-27-20-25-10-6-7-11-26(25)21-28(27)23-31(30)38(32)42/h6-11,14-23,29H,3-5,12-13H2,1-2H3.
What are the key properties of 2-[(10-cyclohexyl-9,9-dimethylacridin-2-yl)methylidene]cyclopenta[b]anthracene-1,3-dione?
2-[(10-cyclohexyl-9,9-dimethylacridin-2-yl)methylidene]cyclopenta[b]anthracene-1,3-dione has a molecular weight of 547.70 g/mol, XLogP of 9.57, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(10-cyclohexyl-9,9-dimethylacridin-2-yl)methylidene]cyclopenta[b]anthracene-1,3-dione is sourced from PubChem (CID 154970569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).