4-(2,4-dihexoxyphenyl)-N-[4-(2,4-dihexoxyphenyl)phenyl]-N-[4-[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]phenyl]aniline

C66H79NO8S2 — CID 90097040

IUPAC4-(2,4-dihexoxyphenyl)-N-[4-(2,4-dihexoxyphenyl)phenyl]-N-[4-[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]phenyl]aniline
SMILESCCCCCCOc1ccc(-c2ccc(N(c3ccc(-c4ccc(OCCCCCC)cc4OCCCCCC)cc3)c3ccc(-c4sc(-c5scc6c5OCCO6)c5c4OCCO5)cc3)cc2)c(OCCCCCC)c1
InChIInChI=1S/C66H79NO8S2/c1-5-9-13-17-37-68-54-33-35-56(58(45-54)70-39-19-15-11-7-3)48-21-27-51(28-22-48)67(52-29-23-49(24-30-52)57-36-34-55(69-38-18-14-10-6-2)46-59(57)71-40-20-16-12-8-4)53-31-25-50(26-32-53)64-62-63(75-44-43-74-62)66(77-64)65-61-60(47-76-65)72-41-42-73-61/h21-36,45-47H,5-20,37-44H2,1-4H3
InChIKeyLSVSNYWXEHWJCT-UHFFFAOYSA-N
MW1078.49 g/mol
LogP19.33
Rot. Bonds31

About 4-(2,4-dihexoxyphenyl)-N-[4-(2,4-dihexoxyphenyl)phenyl]-N-[4-[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]phenyl]aniline

4-(2,4-dihexoxyphenyl)-N-[4-(2,4-dihexoxyphenyl)phenyl]-N-[4-[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]phenyl]aniline (PubChem CID 90097040) has the molecular formula C66H79NO8S2 and a molecular weight of 1078.49 g/mol. Its IUPAC name is 4-(2,4-dihexoxyphenyl)-N-[4-(2,4-dihexoxyphenyl)phenyl]-N-[4-[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]phenyl]aniline.

Molecular Properties

Compound Name4-(2,4-dihexoxyphenyl)-N-[4-(2,4-dihexoxyphenyl)phenyl]-N-[4-[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]phenyl]aniline
PubChem CID90097040
Molecular FormulaC66H79NO8S2
Molecular Weight1078.49 g/mol
Exact Mass1077.52
IUPAC Name4-(2,4-dihexoxyphenyl)-N-[4-(2,4-dihexoxyphenyl)phenyl]-N-[4-[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]phenyl]aniline
SMILESCCCCCCOc1ccc(-c2ccc(N(c3ccc(-c4ccc(OCCCCCC)cc4OCCCCCC)cc3)c3ccc(-c4sc(-c5scc6c5OCCO6)c5c4OCCO5)cc3)cc2)c(OCCCCCC)c1
InChIInChI=1S/C66H79NO8S2/c1-5-9-13-17-37-68-54-33-35-56(58(45-54)70-39-19-15-11-7-3)48-21-27-51(28-22-48)67(52-29-23-49(24-30-52)57-36-34-55(69-38-18-14-10-6-2)46-59(57)71-40-20-16-12-8-4)53-31-25-50(26-32-53)64-62-63(75-44-43-74-62)66(77-64)65-61-60(47-76-65)72-41-42-73-61/h21-36,45-47H,5-20,37-44H2,1-4H3
InChIKeyLSVSNYWXEHWJCT-UHFFFAOYSA-N
XLogP19.33
TPSA77.08 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds31
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001078.49
LogP ≤ 519.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 4-(2,4-dihexoxyphenyl)-N-[4-(2,4-dihexoxyphenyl)phenyl]-N-[4-[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]phenyl]aniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dihexoxyphenyl)-N-[4-(2,4-dihexoxyphenyl)phenyl]-N-[4-[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]phenyl]aniline?
The IUPAC name of 4-(2,4-dihexoxyphenyl)-N-[4-(2,4-dihexoxyphenyl)phenyl]-N-[4-[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]phenyl]aniline (CID 90097040) is 4-(2,4-dihexoxyphenyl)-N-[4-(2,4-dihexoxyphenyl)phenyl]-N-[4-[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]phenyl]aniline.
What is the SMILES notation for 4-(2,4-dihexoxyphenyl)-N-[4-(2,4-dihexoxyphenyl)phenyl]-N-[4-[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]phenyl]aniline?
The canonical SMILES for 4-(2,4-dihexoxyphenyl)-N-[4-(2,4-dihexoxyphenyl)phenyl]-N-[4-[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]phenyl]aniline is CCCCCCOc1ccc(-c2ccc(N(c3ccc(-c4ccc(OCCCCCC)cc4OCCCCCC)cc3)c3ccc(-c4sc(-c5scc6c5OCCO6)c5c4OCCO5)cc3)cc2)c(OCCCCCC)c1.
What is the InChIKey of 4-(2,4-dihexoxyphenyl)-N-[4-(2,4-dihexoxyphenyl)phenyl]-N-[4-[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]phenyl]aniline?
The InChIKey is LSVSNYWXEHWJCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H79NO8S2/c1-5-9-13-17-37-68-54-33-35-56(58(45-54)70-39-19-15-11-7-3)48-21-27-51(28-22-48)67(52-29-23-49(24-30-52)57-36-34-55(69-38-18-14-10-6-2)46-59(57)71-40-20-16-12-8-4)53-31-25-50(26-32-53)64-62-63(75-44-43-74-62)66(77-64)65-61-60(47-76-65)72-41-42-73-61/h21-36,45-47H,5-20,37-44H2,1-4H3.
What are the key properties of 4-(2,4-dihexoxyphenyl)-N-[4-(2,4-dihexoxyphenyl)phenyl]-N-[4-[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]phenyl]aniline?
4-(2,4-dihexoxyphenyl)-N-[4-(2,4-dihexoxyphenyl)phenyl]-N-[4-[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]phenyl]aniline has a molecular weight of 1078.49 g/mol, XLogP of 19.33, 31 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dihexoxyphenyl)-N-[4-(2,4-dihexoxyphenyl)phenyl]-N-[4-[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]phenyl]aniline is sourced from PubChem (CID 90097040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).