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

C50H55NO2S2 — CID 139256802

IUPACN,N-bis(4-hexoxyphenyl)-4-[5-(4-thiatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl)-4-thiatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl]aniline
SMILESCCCCCCOc1ccc(N(c2ccc(OCCCCCC)cc2)c2ccc(-c3sc(-c4scc5c4C4C=CC5CC4)c4c3C3C=CC4CC3)cc2)cc1
InChIInChI=1S/C50H55NO2S2/c1-3-5-7-9-31-52-42-27-23-40(24-28-42)51(41-25-29-43(30-26-41)53-32-10-8-6-4-2)39-21-19-38(20-22-39)48-46-36-15-17-37(18-16-36)47(46)50(55-48)49-45-35-13-11-34(12-14-35)44(45)33-54-49/h11,13,15,17,19-30,33-37H,3-10,12,14,16,18,31-32H2,1-2H3
InChIKeyUKOQVLGGMIOGOM-UHFFFAOYSA-N
MW766.13 g/mol
LogP15.59
Rot. Bonds17

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

N,N-bis(4-hexoxyphenyl)-4-[5-(4-thiatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl)-4-thiatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl]aniline (PubChem CID 139256802) has the molecular formula C50H55NO2S2 and a molecular weight of 766.13 g/mol. Its IUPAC name is N,N-bis(4-hexoxyphenyl)-4-[5-(4-thiatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl)-4-thiatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl]aniline.

Molecular Properties

Compound NameN,N-bis(4-hexoxyphenyl)-4-[5-(4-thiatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl)-4-thiatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl]aniline
PubChem CID139256802
Molecular FormulaC50H55NO2S2
Molecular Weight766.13 g/mol
Exact Mass765.37
IUPAC NameN,N-bis(4-hexoxyphenyl)-4-[5-(4-thiatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl)-4-thiatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl]aniline
SMILESCCCCCCOc1ccc(N(c2ccc(OCCCCCC)cc2)c2ccc(-c3sc(-c4scc5c4C4C=CC5CC4)c4c3C3C=CC4CC3)cc2)cc1
InChIInChI=1S/C50H55NO2S2/c1-3-5-7-9-31-52-42-27-23-40(24-28-42)51(41-25-29-43(30-26-41)53-32-10-8-6-4-2)39-21-19-38(20-22-39)48-46-36-15-17-37(18-16-36)47(46)50(55-48)49-45-35-13-11-34(12-14-35)44(45)33-54-49/h11,13,15,17,19-30,33-37H,3-10,12,14,16,18,31-32H2,1-2H3
InChIKeyUKOQVLGGMIOGOM-UHFFFAOYSA-N
XLogP15.59
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.13
LogP ≤ 515.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[5-(4-thiatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl)-4-thiatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl]aniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N-bis(4-hexoxyphenyl)-4-[5-(4-thiatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl)-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-[5-(4-thiatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl)-4-thiatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl]aniline (CID 139256802) is N,N-bis(4-hexoxyphenyl)-4-[5-(4-thiatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl)-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-[5-(4-thiatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl)-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-[5-(4-thiatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl)-4-thiatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl]aniline is CCCCCCOc1ccc(N(c2ccc(OCCCCCC)cc2)c2ccc(-c3sc(-c4scc5c4C4C=CC5CC4)c4c3C3C=CC4CC3)cc2)cc1.
What is the InChIKey of N,N-bis(4-hexoxyphenyl)-4-[5-(4-thiatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl)-4-thiatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl]aniline?
The InChIKey is UKOQVLGGMIOGOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H55NO2S2/c1-3-5-7-9-31-52-42-27-23-40(24-28-42)51(41-25-29-43(30-26-41)53-32-10-8-6-4-2)39-21-19-38(20-22-39)48-46-36-15-17-37(18-16-36)47(46)50(55-48)49-45-35-13-11-34(12-14-35)44(45)33-54-49/h11,13,15,17,19-30,33-37H,3-10,12,14,16,18,31-32H2,1-2H3.
What are the key properties of N,N-bis(4-hexoxyphenyl)-4-[5-(4-thiatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl)-4-thiatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl]aniline?
N,N-bis(4-hexoxyphenyl)-4-[5-(4-thiatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl)-4-thiatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl]aniline has a molecular weight of 766.13 g/mol, XLogP of 15.59, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(4-hexoxyphenyl)-4-[5-(4-thiatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl)-4-thiatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl]aniline is sourced from PubChem (CID 139256802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).