3,25-dicyclohexyl-8,30-dioxa-5,27-diazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.07,15.09,14.028,40.029,37.031,36.041,45.023,46]hexatetracontane

C54H82N2O2 — CID 166043333

IUPAC3,25-dicyclohexyl-8,30-dioxa-5,27-diazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.07,15.09,14.028,40.029,37.031,36.041,45.023,46]hexatetracontane
SMILESC1CCC(C2C3C4CCCC5C6CCC7C8CCCCC8OC7C6N(C54)C3C(C3CCCCC3)C3C4CCCC5C6CCC7C8CCCCC8OC7C6N(C54)C23)CC1
InChIInChI=1S/C54H82N2O2/c1-3-13-29(14-4-1)43-45-39-21-11-19-33-36-26-28-38-32-18-8-10-24-42(32)58-54(38)50(36)56(47(33)39)52(45)44(30-15-5-2-6-16-30)46-40-22-12-20-34-35-25-27-37-31-17-7-9-23-41(31)57-53(37)49(35)55(48(34)40)51(43)46/h29-54H,1-28H2
InChIKeySKXMVSBQCSHWBF-UHFFFAOYSA-N
MW791.26 g/mol
LogP11.30
Rot. Bonds2

About 3,25-dicyclohexyl-8,30-dioxa-5,27-diazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.07,15.09,14.028,40.029,37.031,36.041,45.023,46]hexatetracontane

3,25-dicyclohexyl-8,30-dioxa-5,27-diazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.07,15.09,14.028,40.029,37.031,36.041,45.023,46]hexatetracontane (PubChem CID 166043333) has the molecular formula C54H82N2O2 and a molecular weight of 791.26 g/mol. Its IUPAC name is 3,25-dicyclohexyl-8,30-dioxa-5,27-diazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.07,15.09,14.028,40.029,37.031,36.041,45.023,46]hexatetracontane.

Molecular Properties

Compound Name3,25-dicyclohexyl-8,30-dioxa-5,27-diazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.07,15.09,14.028,40.029,37.031,36.041,45.023,46]hexatetracontane
PubChem CID166043333
Molecular FormulaC54H82N2O2
Molecular Weight791.26 g/mol
Exact Mass790.64
IUPAC Name3,25-dicyclohexyl-8,30-dioxa-5,27-diazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.07,15.09,14.028,40.029,37.031,36.041,45.023,46]hexatetracontane
SMILESC1CCC(C2C3C4CCCC5C6CCC7C8CCCCC8OC7C6N(C54)C3C(C3CCCCC3)C3C4CCCC5C6CCC7C8CCCCC8OC7C6N(C54)C23)CC1
InChIInChI=1S/C54H82N2O2/c1-3-13-29(14-4-1)43-45-39-21-11-19-33-36-26-28-38-32-18-8-10-24-42(32)58-54(38)50(36)56(47(33)39)52(45)44(30-15-5-2-6-16-30)46-40-22-12-20-34-35-25-27-37-31-17-7-9-23-41(31)57-53(37)49(35)55(48(34)40)51(43)46/h29-54H,1-28H2
InChIKeySKXMVSBQCSHWBF-UHFFFAOYSA-N
XLogP11.30
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.26
LogP ≤ 511.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3,25-dicyclohexyl-8,30-dioxa-5,27-diazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.07,15.09,14.028,40.029,37.031,36.041,45.023,46]hexatetracontane 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 3,25-dicyclohexyl-8,30-dioxa-5,27-diazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.07,15.09,14.028,40.029,37.031,36.041,45.023,46]hexatetracontane?
The IUPAC name of 3,25-dicyclohexyl-8,30-dioxa-5,27-diazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.07,15.09,14.028,40.029,37.031,36.041,45.023,46]hexatetracontane (CID 166043333) is 3,25-dicyclohexyl-8,30-dioxa-5,27-diazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.07,15.09,14.028,40.029,37.031,36.041,45.023,46]hexatetracontane.
What is the SMILES notation for 3,25-dicyclohexyl-8,30-dioxa-5,27-diazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.07,15.09,14.028,40.029,37.031,36.041,45.023,46]hexatetracontane?
The canonical SMILES for 3,25-dicyclohexyl-8,30-dioxa-5,27-diazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.07,15.09,14.028,40.029,37.031,36.041,45.023,46]hexatetracontane is C1CCC(C2C3C4CCCC5C6CCC7C8CCCCC8OC7C6N(C54)C3C(C3CCCCC3)C3C4CCCC5C6CCC7C8CCCCC8OC7C6N(C54)C23)CC1.
What is the InChIKey of 3,25-dicyclohexyl-8,30-dioxa-5,27-diazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.07,15.09,14.028,40.029,37.031,36.041,45.023,46]hexatetracontane?
The InChIKey is SKXMVSBQCSHWBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H82N2O2/c1-3-13-29(14-4-1)43-45-39-21-11-19-33-36-26-28-38-32-18-8-10-24-42(32)58-54(38)50(36)56(47(33)39)52(45)44(30-15-5-2-6-16-30)46-40-22-12-20-34-35-25-27-37-31-17-7-9-23-41(31)57-53(37)49(35)55(48(34)40)51(43)46/h29-54H,1-28H2.
What are the key properties of 3,25-dicyclohexyl-8,30-dioxa-5,27-diazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.07,15.09,14.028,40.029,37.031,36.041,45.023,46]hexatetracontane?
3,25-dicyclohexyl-8,30-dioxa-5,27-diazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.07,15.09,14.028,40.029,37.031,36.041,45.023,46]hexatetracontane has a molecular weight of 791.26 g/mol, XLogP of 11.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,25-dicyclohexyl-8,30-dioxa-5,27-diazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.07,15.09,14.028,40.029,37.031,36.041,45.023,46]hexatetracontane is sourced from PubChem (CID 166043333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).