4-(5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)-N,N-bis(4-hexoxyphenyl)aniline

C36H42BrNO4S — CID 139256808

IUPAC4-(5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)-N,N-bis(4-hexoxyphenyl)aniline
SMILESCCCCCCOc1ccc(N(c2ccc(OCCCCCC)cc2)c2ccc(-c3sc(Br)c4c3OCCO4)cc2)cc1
InChIInChI=1S/C36H42BrNO4S/c1-3-5-7-9-23-39-31-19-15-29(16-20-31)38(30-17-21-32(22-18-30)40-24-10-8-6-4-2)28-13-11-27(12-14-28)35-33-34(36(37)43-35)42-26-25-41-33/h11-22H,3-10,23-26H2,1-2H3
InChIKeyPEUHTRGXPCSLEZ-UHFFFAOYSA-N
MW664.71 g/mol
LogP11.34
Rot. Bonds16

About 4-(5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)-N,N-bis(4-hexoxyphenyl)aniline

4-(5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)-N,N-bis(4-hexoxyphenyl)aniline (PubChem CID 139256808) has the molecular formula C36H42BrNO4S and a molecular weight of 664.71 g/mol. Its IUPAC name is 4-(5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)-N,N-bis(4-hexoxyphenyl)aniline.

Molecular Properties

Compound Name4-(5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)-N,N-bis(4-hexoxyphenyl)aniline
PubChem CID139256808
Molecular FormulaC36H42BrNO4S
Molecular Weight664.71 g/mol
Exact Mass663.20
IUPAC Name4-(5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)-N,N-bis(4-hexoxyphenyl)aniline
SMILESCCCCCCOc1ccc(N(c2ccc(OCCCCCC)cc2)c2ccc(-c3sc(Br)c4c3OCCO4)cc2)cc1
InChIInChI=1S/C36H42BrNO4S/c1-3-5-7-9-23-39-31-19-15-29(16-20-31)38(30-17-21-32(22-18-30)40-24-10-8-6-4-2)28-13-11-27(12-14-28)35-33-34(36(37)43-35)42-26-25-41-33/h11-22H,3-10,23-26H2,1-2H3
InChIKeyPEUHTRGXPCSLEZ-UHFFFAOYSA-N
XLogP11.34
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.71
LogP ≤ 511.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)-N,N-bis(4-hexoxyphenyl)aniline?
The IUPAC name of 4-(5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)-N,N-bis(4-hexoxyphenyl)aniline (CID 139256808) is 4-(5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)-N,N-bis(4-hexoxyphenyl)aniline.
What is the SMILES notation for 4-(5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)-N,N-bis(4-hexoxyphenyl)aniline?
The canonical SMILES for 4-(5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)-N,N-bis(4-hexoxyphenyl)aniline is CCCCCCOc1ccc(N(c2ccc(OCCCCCC)cc2)c2ccc(-c3sc(Br)c4c3OCCO4)cc2)cc1.
What is the InChIKey of 4-(5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)-N,N-bis(4-hexoxyphenyl)aniline?
The InChIKey is PEUHTRGXPCSLEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42BrNO4S/c1-3-5-7-9-23-39-31-19-15-29(16-20-31)38(30-17-21-32(22-18-30)40-24-10-8-6-4-2)28-13-11-27(12-14-28)35-33-34(36(37)43-35)42-26-25-41-33/h11-22H,3-10,23-26H2,1-2H3.
What are the key properties of 4-(5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)-N,N-bis(4-hexoxyphenyl)aniline?
4-(5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)-N,N-bis(4-hexoxyphenyl)aniline has a molecular weight of 664.71 g/mol, XLogP of 11.34, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)-N,N-bis(4-hexoxyphenyl)aniline is sourced from PubChem (CID 139256808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).