1-[12-chloro-3-(2,4-dichlorophenyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-5-yl]-2-cyclohexylethanol

C26H27Cl3N2O — CID 59450184

IUPAC1-[12-chloro-3-(2,4-dichlorophenyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-5-yl]-2-cyclohexylethanol
SMILESOC(CC1CCCCC1)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCCc1cc(Cl)ccc1-2
InChIInChI=1S/C26H27Cl3N2O/c27-18-9-11-20-17(14-18)7-4-8-21-25(24(32)13-16-5-2-1-3-6-16)30-31(26(20)21)23-12-10-19(28)15-22(23)29/h9-12,14-16,24,32H,1-8,13H2
InChIKeyZMRPXFAOWHGRPL-UHFFFAOYSA-N
MW489.87 g/mol
LogP7.99
Rot. Bonds4

About 1-[12-chloro-3-(2,4-dichlorophenyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-5-yl]-2-cyclohexylethanol

1-[12-chloro-3-(2,4-dichlorophenyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-5-yl]-2-cyclohexylethanol (PubChem CID 59450184) has the molecular formula C26H27Cl3N2O and a molecular weight of 489.87 g/mol. Its IUPAC name is 1-[12-chloro-3-(2,4-dichlorophenyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-5-yl]-2-cyclohexylethanol.

Molecular Properties

Compound Name1-[12-chloro-3-(2,4-dichlorophenyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-5-yl]-2-cyclohexylethanol
PubChem CID59450184
Molecular FormulaC26H27Cl3N2O
Molecular Weight489.87 g/mol
Exact Mass488.12
IUPAC Name1-[12-chloro-3-(2,4-dichlorophenyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-5-yl]-2-cyclohexylethanol
SMILESOC(CC1CCCCC1)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCCc1cc(Cl)ccc1-2
InChIInChI=1S/C26H27Cl3N2O/c27-18-9-11-20-17(14-18)7-4-8-21-25(24(32)13-16-5-2-1-3-6-16)30-31(26(20)21)23-12-10-19(28)15-22(23)29/h9-12,14-16,24,32H,1-8,13H2
InChIKeyZMRPXFAOWHGRPL-UHFFFAOYSA-N
XLogP7.99
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.87
LogP ≤ 57.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[12-chloro-3-(2,4-dichlorophenyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-5-yl]-2-cyclohexylethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[12-chloro-3-(2,4-dichlorophenyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-5-yl]-2-cyclohexylethanol?
The IUPAC name of 1-[12-chloro-3-(2,4-dichlorophenyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-5-yl]-2-cyclohexylethanol (CID 59450184) is 1-[12-chloro-3-(2,4-dichlorophenyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-5-yl]-2-cyclohexylethanol.
What is the SMILES notation for 1-[12-chloro-3-(2,4-dichlorophenyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-5-yl]-2-cyclohexylethanol?
The canonical SMILES for 1-[12-chloro-3-(2,4-dichlorophenyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-5-yl]-2-cyclohexylethanol is OC(CC1CCCCC1)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCCc1cc(Cl)ccc1-2.
What is the InChIKey of 1-[12-chloro-3-(2,4-dichlorophenyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-5-yl]-2-cyclohexylethanol?
The InChIKey is ZMRPXFAOWHGRPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl3N2O/c27-18-9-11-20-17(14-18)7-4-8-21-25(24(32)13-16-5-2-1-3-6-16)30-31(26(20)21)23-12-10-19(28)15-22(23)29/h9-12,14-16,24,32H,1-8,13H2.
What are the key properties of 1-[12-chloro-3-(2,4-dichlorophenyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-5-yl]-2-cyclohexylethanol?
1-[12-chloro-3-(2,4-dichlorophenyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-5-yl]-2-cyclohexylethanol has a molecular weight of 489.87 g/mol, XLogP of 7.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[12-chloro-3-(2,4-dichlorophenyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-5-yl]-2-cyclohexylethanol is sourced from PubChem (CID 59450184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).