3-methyl-3-[6-[4-[5-[5-[4-[6-[(3-methyloxetan-3-yl)methoxy]hexyl]phenyl]thiophen-2-yl]thiophen-2-yl]phenyl]hexoxymethyl]oxetane

C42H54O4S2 — CID 101378720

IUPAC3-methyl-3-[6-[4-[5-[5-[4-[6-[(3-methyloxetan-3-yl)methoxy]hexyl]phenyl]thiophen-2-yl]thiophen-2-yl]phenyl]hexoxymethyl]oxetane
SMILESCC1(COCCCCCCc2ccc(-c3ccc(-c4ccc(-c5ccc(CCCCCCOCC6(C)COC6)cc5)s4)s3)cc2)COC1
InChIInChI=1S/C42H54O4S2/c1-41(29-45-30-41)27-43-25-9-5-3-7-11-33-13-17-35(18-14-33)37-21-23-39(47-37)40-24-22-38(48-40)36-19-15-34(16-20-36)12-8-4-6-10-26-44-28-42(2)31-46-32-42/h13-24H,3-12,25-32H2,1-2H3
InChIKeyNDEYOSCEGJBCHX-UHFFFAOYSA-N
MW687.02 g/mol
LogP11.12
Rot. Bonds21

About 3-methyl-3-[6-[4-[5-[5-[4-[6-[(3-methyloxetan-3-yl)methoxy]hexyl]phenyl]thiophen-2-yl]thiophen-2-yl]phenyl]hexoxymethyl]oxetane

3-methyl-3-[6-[4-[5-[5-[4-[6-[(3-methyloxetan-3-yl)methoxy]hexyl]phenyl]thiophen-2-yl]thiophen-2-yl]phenyl]hexoxymethyl]oxetane (PubChem CID 101378720) has the molecular formula C42H54O4S2 and a molecular weight of 687.02 g/mol. Its IUPAC name is 3-methyl-3-[6-[4-[5-[5-[4-[6-[(3-methyloxetan-3-yl)methoxy]hexyl]phenyl]thiophen-2-yl]thiophen-2-yl]phenyl]hexoxymethyl]oxetane.

Molecular Properties

Compound Name3-methyl-3-[6-[4-[5-[5-[4-[6-[(3-methyloxetan-3-yl)methoxy]hexyl]phenyl]thiophen-2-yl]thiophen-2-yl]phenyl]hexoxymethyl]oxetane
PubChem CID101378720
Molecular FormulaC42H54O4S2
Molecular Weight687.02 g/mol
Exact Mass686.35
IUPAC Name3-methyl-3-[6-[4-[5-[5-[4-[6-[(3-methyloxetan-3-yl)methoxy]hexyl]phenyl]thiophen-2-yl]thiophen-2-yl]phenyl]hexoxymethyl]oxetane
SMILESCC1(COCCCCCCc2ccc(-c3ccc(-c4ccc(-c5ccc(CCCCCCOCC6(C)COC6)cc5)s4)s3)cc2)COC1
InChIInChI=1S/C42H54O4S2/c1-41(29-45-30-41)27-43-25-9-5-3-7-11-33-13-17-35(18-14-33)37-21-23-39(47-37)40-24-22-38(48-40)36-19-15-34(16-20-36)12-8-4-6-10-26-44-28-42(2)31-46-32-42/h13-24H,3-12,25-32H2,1-2H3
InChIKeyNDEYOSCEGJBCHX-UHFFFAOYSA-N
XLogP11.12
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.02
LogP ≤ 511.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-methyl-3-[6-[4-[5-[5-[4-[6-[(3-methyloxetan-3-yl)methoxy]hexyl]phenyl]thiophen-2-yl]thiophen-2-yl]phenyl]hexoxymethyl]oxetane with MolForge

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Related Compounds

2-[4-[6-[(3-methyloxetan-3-yl)methoxy]hexoxy]phenyl]-5-[4-(4-pentylphenyl)phenyl]-1,3,4-oxadiazole
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3-(6-methoxyhexoxymethyl)-3-methyloxetane
CID 59747426
4-[8-[(3-ethyloxetan-3-yl)methoxy]octyl]-N-[4-[4-(N-[4-[8-[(3-ethyloxetan-3-yl)methoxy]octyl]phenyl]anilino)phenyl]phenyl]-N-phenylaniline
CID 135194461
1-methyl-4-[9-[9-(4-methylphenyl)nonoxy]nonyl]benzene
CID 141394605
2,7-bis(9H-fluoren-2-yl)-2-N',7-N'-bis[4-[6-[(3-methyloxetan-3-yl)methoxy]hexyl]phenyl]-2-N',7-N'-diphenyl-9,9'-spirobi[fluorene]-2',7'-diamine
CID 123272809
CID 88988357
CID 88988357
N-[4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]phenyl]-4-phenylaniline
CID 163472933
3-[4-[5-[5-[4-(3-phosphanylpropyl)phenyl]thiophen-2-yl]thiophen-2-yl]phenyl]propylphosphane
CID 59207297
[2,5-bis[[4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]benzoyl]oxy]-4-(4-propylbenzoyl)oxyphenyl] 4-propylbenzoate
CID 58690064
(4-butoxyphenyl)-[4-[4-[(3-methyloxetan-3-yl)methoxy]butoxy]phenyl]diazene
CID 101120379
3-[6-[4-[2-[7-[2-(4-isocyanophenyl)ethyl]-9-methyl-9H-fluoren-2-yl]ethyl]phenoxy]hexoxymethyl]-3-methyloxetane
CID 58586815
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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[6-[4-[5-[5-[4-[6-[(3-methyloxetan-3-yl)methoxy]hexyl]phenyl]thiophen-2-yl]thiophen-2-yl]phenyl]hexoxymethyl]oxetane?
The IUPAC name of 3-methyl-3-[6-[4-[5-[5-[4-[6-[(3-methyloxetan-3-yl)methoxy]hexyl]phenyl]thiophen-2-yl]thiophen-2-yl]phenyl]hexoxymethyl]oxetane (CID 101378720) is 3-methyl-3-[6-[4-[5-[5-[4-[6-[(3-methyloxetan-3-yl)methoxy]hexyl]phenyl]thiophen-2-yl]thiophen-2-yl]phenyl]hexoxymethyl]oxetane.
What is the SMILES notation for 3-methyl-3-[6-[4-[5-[5-[4-[6-[(3-methyloxetan-3-yl)methoxy]hexyl]phenyl]thiophen-2-yl]thiophen-2-yl]phenyl]hexoxymethyl]oxetane?
The canonical SMILES for 3-methyl-3-[6-[4-[5-[5-[4-[6-[(3-methyloxetan-3-yl)methoxy]hexyl]phenyl]thiophen-2-yl]thiophen-2-yl]phenyl]hexoxymethyl]oxetane is CC1(COCCCCCCc2ccc(-c3ccc(-c4ccc(-c5ccc(CCCCCCOCC6(C)COC6)cc5)s4)s3)cc2)COC1.
What is the InChIKey of 3-methyl-3-[6-[4-[5-[5-[4-[6-[(3-methyloxetan-3-yl)methoxy]hexyl]phenyl]thiophen-2-yl]thiophen-2-yl]phenyl]hexoxymethyl]oxetane?
The InChIKey is NDEYOSCEGJBCHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H54O4S2/c1-41(29-45-30-41)27-43-25-9-5-3-7-11-33-13-17-35(18-14-33)37-21-23-39(47-37)40-24-22-38(48-40)36-19-15-34(16-20-36)12-8-4-6-10-26-44-28-42(2)31-46-32-42/h13-24H,3-12,25-32H2,1-2H3.
What are the key properties of 3-methyl-3-[6-[4-[5-[5-[4-[6-[(3-methyloxetan-3-yl)methoxy]hexyl]phenyl]thiophen-2-yl]thiophen-2-yl]phenyl]hexoxymethyl]oxetane?
3-methyl-3-[6-[4-[5-[5-[4-[6-[(3-methyloxetan-3-yl)methoxy]hexyl]phenyl]thiophen-2-yl]thiophen-2-yl]phenyl]hexoxymethyl]oxetane has a molecular weight of 687.02 g/mol, XLogP of 11.12, 21 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[6-[4-[5-[5-[4-[6-[(3-methyloxetan-3-yl)methoxy]hexyl]phenyl]thiophen-2-yl]thiophen-2-yl]phenyl]hexoxymethyl]oxetane is sourced from PubChem (CID 101378720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).