10-[4-[4-[6-(4-butan-2-ylphenoxy)hexoxy]phenyl]sulfonylphenyl]phenoxazine

C40H41NO5S — CID 155187506

IUPAC10-[4-[4-[6-(4-butan-2-ylphenoxy)hexoxy]phenyl]sulfonylphenyl]phenoxazine
SMILESCCC(C)c1ccc(OCCCCCCOc2ccc(S(=O)(=O)c3ccc(N4c5ccccc5Oc5ccccc54)cc3)cc2)cc1
InChIInChI=1S/C40H41NO5S/c1-3-30(2)31-16-20-33(21-17-31)44-28-10-4-5-11-29-45-34-22-26-36(27-23-34)47(42,43)35-24-18-32(19-25-35)41-37-12-6-8-14-39(37)46-40-15-9-7-13-38(40)41/h6-9,12-27,30H,3-5,10-11,28-29H2,1-2H3
InChIKeyWOQWNJUAOGUSRI-UHFFFAOYSA-N
MW647.84 g/mol
LogP10.63
Rot. Bonds14

About 10-[4-[4-[6-(4-butan-2-ylphenoxy)hexoxy]phenyl]sulfonylphenyl]phenoxazine

10-[4-[4-[6-(4-butan-2-ylphenoxy)hexoxy]phenyl]sulfonylphenyl]phenoxazine (PubChem CID 155187506) has the molecular formula C40H41NO5S and a molecular weight of 647.84 g/mol. Its IUPAC name is 10-[4-[4-[6-(4-butan-2-ylphenoxy)hexoxy]phenyl]sulfonylphenyl]phenoxazine.

Molecular Properties

Compound Name10-[4-[4-[6-(4-butan-2-ylphenoxy)hexoxy]phenyl]sulfonylphenyl]phenoxazine
PubChem CID155187506
Molecular FormulaC40H41NO5S
Molecular Weight647.84 g/mol
Exact Mass647.27
IUPAC Name10-[4-[4-[6-(4-butan-2-ylphenoxy)hexoxy]phenyl]sulfonylphenyl]phenoxazine
SMILESCCC(C)c1ccc(OCCCCCCOc2ccc(S(=O)(=O)c3ccc(N4c5ccccc5Oc5ccccc54)cc3)cc2)cc1
InChIInChI=1S/C40H41NO5S/c1-3-30(2)31-16-20-33(21-17-31)44-28-10-4-5-11-29-45-34-22-26-36(27-23-34)47(42,43)35-24-18-32(19-25-35)41-37-12-6-8-14-39(37)46-40-15-9-7-13-38(40)41/h6-9,12-27,30H,3-5,10-11,28-29H2,1-2H3
InChIKeyWOQWNJUAOGUSRI-UHFFFAOYSA-N
XLogP10.63
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.84
LogP ≤ 510.63
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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Related Compounds

10-[4-[4-[6-(4-butan-2-ylphenoxy)hexoxy]phenyl]sulfonylphenyl]-3,7-dimethoxyphenoxazine
CID 155187375
10-[4-[4-[6-(4-propylphenoxy)hexoxy]phenyl]sulfonylphenyl]phenoxazine
CID 155187509
10-(4-octoxyphenyl)phenoxazine
CID 58274116
10-[4-[4-[6-[4-[8-[4-[6-[4-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]sulfonylphenoxy]hexoxy]phenyl]-6-[4-[6-[4-[4-(9,9-diphenylacridin-10-yl)phenyl]sulfonylphenoxy]hexoxy]phenyl]-4-[4-[6-[4-(4-phenoxazin-10-ylphenyl)sulfonylphenoxy]hexoxy]phenyl]decan-2-yl]phenoxy]hexoxy]phenyl]sulfonylphenyl]-3,7-dimethoxyphenoxazine;3,6-ditert-butyl-9-[4-[4-[6-(4-ethenylphenoxy)hexoxy]phenyl]sulfonylphenyl]carbazole;10-[4-[4-[6-(4-ethenylphenoxy)hexoxy]phenyl]sulfonylphenyl]-3,7-dimethoxyphenoxazine;10-[4-[4-[6-(4-ethenylphenoxy)hexoxy]phenyl]sulfonylphenyl]-9,9-diphenylacridine;10-[4-[4-[6-(4-ethenylphenoxy)hexoxy]phenyl]sulfonylphenyl]phenoxazine
CID 161277569
10-[4-[3-(4-phenoxazin-10-ylphenyl)sulfonylphenyl]sulfonylphenyl]phenoxazine
CID 122659967
10-[4-(2-ethylhexoxy)phenyl]phenoxazine
CID 59130069
1-(7-phenoxyheptoxy)-4-(4-propan-2-yloxyphenyl)sulfonylbenzene
CID 154513847
10-[4-(3-methoxypropoxy)phenyl]sulfonylphenoxazine
CID 177377503
6-(4-butan-2-ylphenoxy)hexan-3-amine
CID 107664234
1-hexoxy-4-[4-[1-[4-(4-hexoxyphenyl)sulfonylphenoxy]ethoxy]phenyl]sulfonylbenzene
CID 139826928
1-(6-methoxyhexoxy)-4-[4-(6-methoxyhexoxy)phenyl]sulfonylbenzene
CID 58939456
1-butan-2-yl-4-(3-phenylpropoxy)benzene
CID 103601085

Frequently Asked Questions

What is the IUPAC name of 10-[4-[4-[6-(4-butan-2-ylphenoxy)hexoxy]phenyl]sulfonylphenyl]phenoxazine?
The IUPAC name of 10-[4-[4-[6-(4-butan-2-ylphenoxy)hexoxy]phenyl]sulfonylphenyl]phenoxazine (CID 155187506) is 10-[4-[4-[6-(4-butan-2-ylphenoxy)hexoxy]phenyl]sulfonylphenyl]phenoxazine.
What is the SMILES notation for 10-[4-[4-[6-(4-butan-2-ylphenoxy)hexoxy]phenyl]sulfonylphenyl]phenoxazine?
The canonical SMILES for 10-[4-[4-[6-(4-butan-2-ylphenoxy)hexoxy]phenyl]sulfonylphenyl]phenoxazine is CCC(C)c1ccc(OCCCCCCOc2ccc(S(=O)(=O)c3ccc(N4c5ccccc5Oc5ccccc54)cc3)cc2)cc1.
What is the InChIKey of 10-[4-[4-[6-(4-butan-2-ylphenoxy)hexoxy]phenyl]sulfonylphenyl]phenoxazine?
The InChIKey is WOQWNJUAOGUSRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H41NO5S/c1-3-30(2)31-16-20-33(21-17-31)44-28-10-4-5-11-29-45-34-22-26-36(27-23-34)47(42,43)35-24-18-32(19-25-35)41-37-12-6-8-14-39(37)46-40-15-9-7-13-38(40)41/h6-9,12-27,30H,3-5,10-11,28-29H2,1-2H3.
What are the key properties of 10-[4-[4-[6-(4-butan-2-ylphenoxy)hexoxy]phenyl]sulfonylphenyl]phenoxazine?
10-[4-[4-[6-(4-butan-2-ylphenoxy)hexoxy]phenyl]sulfonylphenyl]phenoxazine has a molecular weight of 647.84 g/mol, XLogP of 10.63, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[4-[4-[6-(4-butan-2-ylphenoxy)hexoxy]phenyl]sulfonylphenyl]phenoxazine is sourced from PubChem (CID 155187506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).