N,N-bis(4-hexoxyphenyl)-4-(4-thiatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl)aniline

C40H47NO2S — CID 139256801

IUPACN,N-bis(4-hexoxyphenyl)-4-(4-thiatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl)aniline
SMILESCCCCCCOc1ccc(N(c2ccc(OCCCCCC)cc2)c2ccc(-c3scc4c3C3C=CC4CC3)cc2)cc1
InChIInChI=1S/C40H47NO2S/c1-3-5-7-9-27-42-36-23-19-34(20-24-36)41(35-21-25-37(26-22-35)43-28-10-8-6-4-2)33-17-15-32(16-18-33)40-39-31-13-11-30(12-14-31)38(39)29-44-40/h11,13,15-26,29-31H,3-10,12,14,27-28H2,1-2H3
InChIKeyIFYZWBKOFXYVRA-UHFFFAOYSA-N
MW605.89 g/mol
LogP12.33
Rot. Bonds16

About N,N-bis(4-hexoxyphenyl)-4-(4-thiatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl)aniline

N,N-bis(4-hexoxyphenyl)-4-(4-thiatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl)aniline (PubChem CID 139256801) has the molecular formula C40H47NO2S and a molecular weight of 605.89 g/mol. Its IUPAC name is N,N-bis(4-hexoxyphenyl)-4-(4-thiatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl)aniline.

Molecular Properties

Compound NameN,N-bis(4-hexoxyphenyl)-4-(4-thiatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl)aniline
PubChem CID139256801
Molecular FormulaC40H47NO2S
Molecular Weight605.89 g/mol
Exact Mass605.33
IUPAC NameN,N-bis(4-hexoxyphenyl)-4-(4-thiatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl)aniline
SMILESCCCCCCOc1ccc(N(c2ccc(OCCCCCC)cc2)c2ccc(-c3scc4c3C3C=CC4CC3)cc2)cc1
InChIInChI=1S/C40H47NO2S/c1-3-5-7-9-27-42-36-23-19-34(20-24-36)41(35-21-25-37(26-22-35)43-28-10-8-6-4-2)33-17-15-32(16-18-33)40-39-31-13-11-30(12-14-31)38(39)29-44-40/h11,13,15-26,29-31H,3-10,12,14,27-28H2,1-2H3
InChIKeyIFYZWBKOFXYVRA-UHFFFAOYSA-N
XLogP12.33
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.89
LogP ≤ 512.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N,N-bis(4-hexoxyphenyl)-4-(4-thiatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl)aniline 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 N,N-bis(4-hexoxyphenyl)-4-(4-thiatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl)aniline?
The IUPAC name of N,N-bis(4-hexoxyphenyl)-4-(4-thiatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl)aniline (CID 139256801) is N,N-bis(4-hexoxyphenyl)-4-(4-thiatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl)aniline.
What is the SMILES notation for N,N-bis(4-hexoxyphenyl)-4-(4-thiatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl)aniline?
The canonical SMILES for N,N-bis(4-hexoxyphenyl)-4-(4-thiatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl)aniline is CCCCCCOc1ccc(N(c2ccc(OCCCCCC)cc2)c2ccc(-c3scc4c3C3C=CC4CC3)cc2)cc1.
What is the InChIKey of N,N-bis(4-hexoxyphenyl)-4-(4-thiatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl)aniline?
The InChIKey is IFYZWBKOFXYVRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47NO2S/c1-3-5-7-9-27-42-36-23-19-34(20-24-36)41(35-21-25-37(26-22-35)43-28-10-8-6-4-2)33-17-15-32(16-18-33)40-39-31-13-11-30(12-14-31)38(39)29-44-40/h11,13,15-26,29-31H,3-10,12,14,27-28H2,1-2H3.
What are the key properties of N,N-bis(4-hexoxyphenyl)-4-(4-thiatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl)aniline?
N,N-bis(4-hexoxyphenyl)-4-(4-thiatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl)aniline has a molecular weight of 605.89 g/mol, XLogP of 12.33, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(4-hexoxyphenyl)-4-(4-thiatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl)aniline is sourced from PubChem (CID 139256801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).