4-[2-(9,9-dimethylacridin-10-yl)-4-(11,21-dioxa-1,4,16,28-tetrazadecacyclo[18.14.2.02,15.03,12.04,33.05,10.017,35.022,27.028,36.029,34]hexatriacontan-16-yl)phenyl]sulfonylbenzonitrile

C58H66N6O4S — CID 175631901

IUPAC4-[2-(9,9-dimethylacridin-10-yl)-4-(11,21-dioxa-1,4,16,28-tetrazadecacyclo[18.14.2.02,15.03,12.04,33.05,10.017,35.022,27.028,36.029,34]hexatriacontan-16-yl)phenyl]sulfonylbenzonitrile
SMILESCC1(C)c2ccccc2N(c2cc(N3C4CCC5OC6CCCCC6N6C7CCCC8C7N(C4C56)C4C3CCC3OC5CCCCC5N8C34)ccc2S(=O)(=O)c2ccc(C#N)cc2)c2ccccc21
InChIInChI=1S/C58H66N6O4S/c1-58(2)37-12-3-5-14-39(37)61(40-15-6-4-13-38(40)58)47-32-35(24-31-52(47)69(65,66)36-25-22-34(33-59)23-26-36)60-45-27-29-50-56-54(45)64-53-43(62(56)41-16-7-9-20-48(41)67-50)18-11-19-44(53)63-42-17-8-10-21-49(42)68-51-30-28-46(60)55(64)57(51)63/h3-6,12-15,22-26,31-32,41-46,48-51,53-57H,7-11,16-21,27-30H2,1-2H3
InChIKeyCHGASVMYQZZSAF-UHFFFAOYSA-N
MW943.27 g/mol
LogP9.76
Rot. Bonds4

About 4-[2-(9,9-dimethylacridin-10-yl)-4-(11,21-dioxa-1,4,16,28-tetrazadecacyclo[18.14.2.02,15.03,12.04,33.05,10.017,35.022,27.028,36.029,34]hexatriacontan-16-yl)phenyl]sulfonylbenzonitrile

4-[2-(9,9-dimethylacridin-10-yl)-4-(11,21-dioxa-1,4,16,28-tetrazadecacyclo[18.14.2.02,15.03,12.04,33.05,10.017,35.022,27.028,36.029,34]hexatriacontan-16-yl)phenyl]sulfonylbenzonitrile (PubChem CID 175631901) has the molecular formula C58H66N6O4S and a molecular weight of 943.27 g/mol. Its IUPAC name is 4-[2-(9,9-dimethylacridin-10-yl)-4-(11,21-dioxa-1,4,16,28-tetrazadecacyclo[18.14.2.02,15.03,12.04,33.05,10.017,35.022,27.028,36.029,34]hexatriacontan-16-yl)phenyl]sulfonylbenzonitrile.

Molecular Properties

Compound Name4-[2-(9,9-dimethylacridin-10-yl)-4-(11,21-dioxa-1,4,16,28-tetrazadecacyclo[18.14.2.02,15.03,12.04,33.05,10.017,35.022,27.028,36.029,34]hexatriacontan-16-yl)phenyl]sulfonylbenzonitrile
PubChem CID175631901
Molecular FormulaC58H66N6O4S
Molecular Weight943.27 g/mol
Exact Mass942.49
IUPAC Name4-[2-(9,9-dimethylacridin-10-yl)-4-(11,21-dioxa-1,4,16,28-tetrazadecacyclo[18.14.2.02,15.03,12.04,33.05,10.017,35.022,27.028,36.029,34]hexatriacontan-16-yl)phenyl]sulfonylbenzonitrile
SMILESCC1(C)c2ccccc2N(c2cc(N3C4CCC5OC6CCCCC6N6C7CCCC8C7N(C4C56)C4C3CCC3OC5CCCCC5N8C34)ccc2S(=O)(=O)c2ccc(C#N)cc2)c2ccccc21
InChIInChI=1S/C58H66N6O4S/c1-58(2)37-12-3-5-14-39(37)61(40-15-6-4-13-38(40)58)47-32-35(24-31-52(47)69(65,66)36-25-22-34(33-59)23-26-36)60-45-27-29-50-56-54(45)64-53-43(62(56)41-16-7-9-20-48(41)67-50)18-11-19-44(53)63-42-17-8-10-21-49(42)68-51-30-28-46(60)55(64)57(51)63/h3-6,12-15,22-26,31-32,41-46,48-51,53-57H,7-11,16-21,27-30H2,1-2H3
InChIKeyCHGASVMYQZZSAF-UHFFFAOYSA-N
XLogP9.76
TPSA92.59 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500943.27
LogP ≤ 59.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 4-[2-(9,9-dimethylacridin-10-yl)-4-(11,21-dioxa-1,4,16,28-tetrazadecacyclo[18.14.2.02,15.03,12.04,33.05,10.017,35.022,27.028,36.029,34]hexatriacontan-16-yl)phenyl]sulfonylbenzonitrile 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 4-[2-(9,9-dimethylacridin-10-yl)-4-(11,21-dioxa-1,4,16,28-tetrazadecacyclo[18.14.2.02,15.03,12.04,33.05,10.017,35.022,27.028,36.029,34]hexatriacontan-16-yl)phenyl]sulfonylbenzonitrile?
The IUPAC name of 4-[2-(9,9-dimethylacridin-10-yl)-4-(11,21-dioxa-1,4,16,28-tetrazadecacyclo[18.14.2.02,15.03,12.04,33.05,10.017,35.022,27.028,36.029,34]hexatriacontan-16-yl)phenyl]sulfonylbenzonitrile (CID 175631901) is 4-[2-(9,9-dimethylacridin-10-yl)-4-(11,21-dioxa-1,4,16,28-tetrazadecacyclo[18.14.2.02,15.03,12.04,33.05,10.017,35.022,27.028,36.029,34]hexatriacontan-16-yl)phenyl]sulfonylbenzonitrile.
What is the SMILES notation for 4-[2-(9,9-dimethylacridin-10-yl)-4-(11,21-dioxa-1,4,16,28-tetrazadecacyclo[18.14.2.02,15.03,12.04,33.05,10.017,35.022,27.028,36.029,34]hexatriacontan-16-yl)phenyl]sulfonylbenzonitrile?
The canonical SMILES for 4-[2-(9,9-dimethylacridin-10-yl)-4-(11,21-dioxa-1,4,16,28-tetrazadecacyclo[18.14.2.02,15.03,12.04,33.05,10.017,35.022,27.028,36.029,34]hexatriacontan-16-yl)phenyl]sulfonylbenzonitrile is CC1(C)c2ccccc2N(c2cc(N3C4CCC5OC6CCCCC6N6C7CCCC8C7N(C4C56)C4C3CCC3OC5CCCCC5N8C34)ccc2S(=O)(=O)c2ccc(C#N)cc2)c2ccccc21.
What is the InChIKey of 4-[2-(9,9-dimethylacridin-10-yl)-4-(11,21-dioxa-1,4,16,28-tetrazadecacyclo[18.14.2.02,15.03,12.04,33.05,10.017,35.022,27.028,36.029,34]hexatriacontan-16-yl)phenyl]sulfonylbenzonitrile?
The InChIKey is CHGASVMYQZZSAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H66N6O4S/c1-58(2)37-12-3-5-14-39(37)61(40-15-6-4-13-38(40)58)47-32-35(24-31-52(47)69(65,66)36-25-22-34(33-59)23-26-36)60-45-27-29-50-56-54(45)64-53-43(62(56)41-16-7-9-20-48(41)67-50)18-11-19-44(53)63-42-17-8-10-21-49(42)68-51-30-28-46(60)55(64)57(51)63/h3-6,12-15,22-26,31-32,41-46,48-51,53-57H,7-11,16-21,27-30H2,1-2H3.
What are the key properties of 4-[2-(9,9-dimethylacridin-10-yl)-4-(11,21-dioxa-1,4,16,28-tetrazadecacyclo[18.14.2.02,15.03,12.04,33.05,10.017,35.022,27.028,36.029,34]hexatriacontan-16-yl)phenyl]sulfonylbenzonitrile?
4-[2-(9,9-dimethylacridin-10-yl)-4-(11,21-dioxa-1,4,16,28-tetrazadecacyclo[18.14.2.02,15.03,12.04,33.05,10.017,35.022,27.028,36.029,34]hexatriacontan-16-yl)phenyl]sulfonylbenzonitrile has a molecular weight of 943.27 g/mol, XLogP of 9.76, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(9,9-dimethylacridin-10-yl)-4-(11,21-dioxa-1,4,16,28-tetrazadecacyclo[18.14.2.02,15.03,12.04,33.05,10.017,35.022,27.028,36.029,34]hexatriacontan-16-yl)phenyl]sulfonylbenzonitrile is sourced from PubChem (CID 175631901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).