13-[[2,6-bis(2,6-dimethylphenyl)phenyl]methyl]-11-tert-butyl-6-(2,6-dimethylphenyl)-21-methyl-15-azatetracyclo[15.4.0.02,7.09,14]henicosa-1(21),2,4,6,9(14),10,12,17,19-nonaene

C56H57N — CID 102333545

IUPAC13-[[2,6-bis(2,6-dimethylphenyl)phenyl]methyl]-11-tert-butyl-6-(2,6-dimethylphenyl)-21-methyl-15-azatetracyclo[15.4.0.02,7.09,14]henicosa-1(21),2,4,6,9(14),10,12,17,19-nonaene
SMILESCc1cccc(C)c1-c1cccc(-c2c(C)cccc2C)c1Cc1cc(C(C)(C)C)cc2c1NCc1cccc(C)c1-c1cccc(-c3c(C)cccc3C)c1C2
InChIInChI=1S/C56H57N/c1-34-17-11-18-35(2)51(34)45-25-15-26-46(52-36(3)19-12-20-37(52)4)49(45)31-42-29-44(56(8,9)10)30-43-32-50-47(53-38(5)21-13-22-39(53)6)27-16-28-48(50)54-40(7)23-14-24-41(54)33-57-55(42)43/h11-30,57H,31-33H2,1-10H3
InChIKeyZQRXSROMGZUTOK-UHFFFAOYSA-N
MW744.08 g/mol
LogP14.92
Rot. Bonds5

About 13-[[2,6-bis(2,6-dimethylphenyl)phenyl]methyl]-11-tert-butyl-6-(2,6-dimethylphenyl)-21-methyl-15-azatetracyclo[15.4.0.02,7.09,14]henicosa-1(21),2,4,6,9(14),10,12,17,19-nonaene

13-[[2,6-bis(2,6-dimethylphenyl)phenyl]methyl]-11-tert-butyl-6-(2,6-dimethylphenyl)-21-methyl-15-azatetracyclo[15.4.0.02,7.09,14]henicosa-1(21),2,4,6,9(14),10,12,17,19-nonaene (PubChem CID 102333545) has the molecular formula C56H57N and a molecular weight of 744.08 g/mol. Its IUPAC name is 13-[[2,6-bis(2,6-dimethylphenyl)phenyl]methyl]-11-tert-butyl-6-(2,6-dimethylphenyl)-21-methyl-15-azatetracyclo[15.4.0.02,7.09,14]henicosa-1(21),2,4,6,9(14),10,12,17,19-nonaene.

Molecular Properties

Compound Name13-[[2,6-bis(2,6-dimethylphenyl)phenyl]methyl]-11-tert-butyl-6-(2,6-dimethylphenyl)-21-methyl-15-azatetracyclo[15.4.0.02,7.09,14]henicosa-1(21),2,4,6,9(14),10,12,17,19-nonaene
PubChem CID102333545
Molecular FormulaC56H57N
Molecular Weight744.08 g/mol
Exact Mass743.45
IUPAC Name13-[[2,6-bis(2,6-dimethylphenyl)phenyl]methyl]-11-tert-butyl-6-(2,6-dimethylphenyl)-21-methyl-15-azatetracyclo[15.4.0.02,7.09,14]henicosa-1(21),2,4,6,9(14),10,12,17,19-nonaene
SMILESCc1cccc(C)c1-c1cccc(-c2c(C)cccc2C)c1Cc1cc(C(C)(C)C)cc2c1NCc1cccc(C)c1-c1cccc(-c3c(C)cccc3C)c1C2
InChIInChI=1S/C56H57N/c1-34-17-11-18-35(2)51(34)45-25-15-26-46(52-36(3)19-12-20-37(52)4)49(45)31-42-29-44(56(8,9)10)30-43-32-50-47(53-38(5)21-13-22-39(53)6)27-16-28-48(50)54-40(7)23-14-24-41(54)33-57-55(42)43/h11-30,57H,31-33H2,1-10H3
InChIKeyZQRXSROMGZUTOK-UHFFFAOYSA-N
XLogP14.92
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.08
LogP ≤ 514.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 13-[[2,6-bis(2,6-dimethylphenyl)phenyl]methyl]-11-tert-butyl-6-(2,6-dimethylphenyl)-21-methyl-15-azatetracyclo[15.4.0.02,7.09,14]henicosa-1(21),2,4,6,9(14),10,12,17,19-nonaene 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 13-[[2,6-bis(2,6-dimethylphenyl)phenyl]methyl]-11-tert-butyl-6-(2,6-dimethylphenyl)-21-methyl-15-azatetracyclo[15.4.0.02,7.09,14]henicosa-1(21),2,4,6,9(14),10,12,17,19-nonaene?
The IUPAC name of 13-[[2,6-bis(2,6-dimethylphenyl)phenyl]methyl]-11-tert-butyl-6-(2,6-dimethylphenyl)-21-methyl-15-azatetracyclo[15.4.0.02,7.09,14]henicosa-1(21),2,4,6,9(14),10,12,17,19-nonaene (CID 102333545) is 13-[[2,6-bis(2,6-dimethylphenyl)phenyl]methyl]-11-tert-butyl-6-(2,6-dimethylphenyl)-21-methyl-15-azatetracyclo[15.4.0.02,7.09,14]henicosa-1(21),2,4,6,9(14),10,12,17,19-nonaene.
What is the SMILES notation for 13-[[2,6-bis(2,6-dimethylphenyl)phenyl]methyl]-11-tert-butyl-6-(2,6-dimethylphenyl)-21-methyl-15-azatetracyclo[15.4.0.02,7.09,14]henicosa-1(21),2,4,6,9(14),10,12,17,19-nonaene?
The canonical SMILES for 13-[[2,6-bis(2,6-dimethylphenyl)phenyl]methyl]-11-tert-butyl-6-(2,6-dimethylphenyl)-21-methyl-15-azatetracyclo[15.4.0.02,7.09,14]henicosa-1(21),2,4,6,9(14),10,12,17,19-nonaene is Cc1cccc(C)c1-c1cccc(-c2c(C)cccc2C)c1Cc1cc(C(C)(C)C)cc2c1NCc1cccc(C)c1-c1cccc(-c3c(C)cccc3C)c1C2.
What is the InChIKey of 13-[[2,6-bis(2,6-dimethylphenyl)phenyl]methyl]-11-tert-butyl-6-(2,6-dimethylphenyl)-21-methyl-15-azatetracyclo[15.4.0.02,7.09,14]henicosa-1(21),2,4,6,9(14),10,12,17,19-nonaene?
The InChIKey is ZQRXSROMGZUTOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H57N/c1-34-17-11-18-35(2)51(34)45-25-15-26-46(52-36(3)19-12-20-37(52)4)49(45)31-42-29-44(56(8,9)10)30-43-32-50-47(53-38(5)21-13-22-39(53)6)27-16-28-48(50)54-40(7)23-14-24-41(54)33-57-55(42)43/h11-30,57H,31-33H2,1-10H3.
What are the key properties of 13-[[2,6-bis(2,6-dimethylphenyl)phenyl]methyl]-11-tert-butyl-6-(2,6-dimethylphenyl)-21-methyl-15-azatetracyclo[15.4.0.02,7.09,14]henicosa-1(21),2,4,6,9(14),10,12,17,19-nonaene?
13-[[2,6-bis(2,6-dimethylphenyl)phenyl]methyl]-11-tert-butyl-6-(2,6-dimethylphenyl)-21-methyl-15-azatetracyclo[15.4.0.02,7.09,14]henicosa-1(21),2,4,6,9(14),10,12,17,19-nonaene has a molecular weight of 744.08 g/mol, XLogP of 14.92, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[[2,6-bis(2,6-dimethylphenyl)phenyl]methyl]-11-tert-butyl-6-(2,6-dimethylphenyl)-21-methyl-15-azatetracyclo[15.4.0.02,7.09,14]henicosa-1(21),2,4,6,9(14),10,12,17,19-nonaene is sourced from PubChem (CID 102333545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).