3-ethyl-3-[5-[[4-[10-[4-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxymethyl]naphtho[2,1-b][1]benzothiol-10-yl]anthracen-9-yl]phenyl]methoxy]pentoxymethyl]oxetane

C60H66O6S — CID 137418169

IUPAC3-ethyl-3-[5-[[4-[10-[4-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxymethyl]naphtho[2,1-b][1]benzothiol-10-yl]anthracen-9-yl]phenyl]methoxy]pentoxymethyl]oxetane
SMILESCCC1(COCCCCCOCc2ccc(-c3c4ccccc4c(-c4ccc5sc6ccc7c(COCCCCCOCC8(CC)COC8)cccc7c6c5c4)c4ccccc34)cc2)COC1
InChIInChI=1S/C60H66O6S/c1-3-59(39-65-40-59)37-63-32-13-5-11-30-61-35-43-22-24-44(25-23-43)56-49-17-7-9-19-51(49)57(52-20-10-8-18-50(52)56)45-26-28-54-53(34-45)58-48-21-15-16-46(47(48)27-29-55(58)67-54)36-62-31-12-6-14-33-64-38-60(4-2)41-66-42-60/h7-10,15-29,34H,3-6,11-14,30-33,35-42H2,1-2H3
InChIKeyQLUCFBQPNMQEBP-UHFFFAOYSA-N
MW915.25 g/mol
LogP15.11
Rot. Bonds24

About 3-ethyl-3-[5-[[4-[10-[4-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxymethyl]naphtho[2,1-b][1]benzothiol-10-yl]anthracen-9-yl]phenyl]methoxy]pentoxymethyl]oxetane

3-ethyl-3-[5-[[4-[10-[4-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxymethyl]naphtho[2,1-b][1]benzothiol-10-yl]anthracen-9-yl]phenyl]methoxy]pentoxymethyl]oxetane (PubChem CID 137418169) has the molecular formula C60H66O6S and a molecular weight of 915.25 g/mol. Its IUPAC name is 3-ethyl-3-[5-[[4-[10-[4-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxymethyl]naphtho[2,1-b][1]benzothiol-10-yl]anthracen-9-yl]phenyl]methoxy]pentoxymethyl]oxetane.

Molecular Properties

Compound Name3-ethyl-3-[5-[[4-[10-[4-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxymethyl]naphtho[2,1-b][1]benzothiol-10-yl]anthracen-9-yl]phenyl]methoxy]pentoxymethyl]oxetane
PubChem CID137418169
Molecular FormulaC60H66O6S
Molecular Weight915.25 g/mol
Exact Mass914.46
IUPAC Name3-ethyl-3-[5-[[4-[10-[4-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxymethyl]naphtho[2,1-b][1]benzothiol-10-yl]anthracen-9-yl]phenyl]methoxy]pentoxymethyl]oxetane
SMILESCCC1(COCCCCCOCc2ccc(-c3c4ccccc4c(-c4ccc5sc6ccc7c(COCCCCCOCC8(CC)COC8)cccc7c6c5c4)c4ccccc34)cc2)COC1
InChIInChI=1S/C60H66O6S/c1-3-59(39-65-40-59)37-63-32-13-5-11-30-61-35-43-22-24-44(25-23-43)56-49-17-7-9-19-51(49)57(52-20-10-8-18-50(52)56)45-26-28-54-53(34-45)58-48-21-15-16-46(47(48)27-29-55(58)67-54)36-62-31-12-6-14-33-64-38-60(4-2)41-66-42-60/h7-10,15-29,34H,3-6,11-14,30-33,35-42H2,1-2H3
InChIKeyQLUCFBQPNMQEBP-UHFFFAOYSA-N
XLogP15.11
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500915.25
LogP ≤ 515.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 3-ethyl-3-[5-[[4-[10-[4-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxymethyl]naphtho[2,1-b][1]benzothiol-10-yl]anthracen-9-yl]phenyl]methoxy]pentoxymethyl]oxetane with MolForge

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Related Compounds

3-ethyl-3-[5-[[4-[10-[9-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxymethyl]naphtho[2,3-b][1]benzothiol-2-yl]anthracen-9-yl]phenyl]methoxy]pentoxymethyl]oxetane
CID 137418170
3-ethyl-3-[5-[[4-[4-[10-[4-[4-[4-[10-[4-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxymethyl]phenyl]anthracen-9-yl]naphthalen-1-yl]phenoxy]phenyl]anthracen-9-yl]naphthalen-1-yl]phenyl]methoxy]pentoxymethyl]oxetane
CID 137418050
4-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxymethyl]-N-[4-[4-[4-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxymethyl]-N-naphthalen-1-ylanilino]phenyl]phenyl]-N-phenylnaphthalen-1-amine
CID 137418235
3-ethyl-3-(phenylmethoxymethyl)oxetane
CID 22066200
2,10-bis[5-[(3-ethyloxetan-3-yl)methoxy]pentoxymethyl]-7-phenyl-[1]benzofuro[2,3-b]carbazole
CID 137418273
4-[2-(3-ethyloxetan-3-yl)ethoxymethyl]-N-[4-[4-(N-[4-[2-(3-ethyloxetan-3-yl)ethoxymethyl]phenyl]anilino)phenyl]phenyl]-N-phenylaniline
CID 126624960
10-[3-(10-phenylanthracen-9-yl)phenyl]naphtho[2,1-b][1]benzothiole
CID 122426548
[4-[4-[1-[2-[4-[4-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]benzoyl]oxyphenyl]benzoyl]oxynaphthalen-1-yl]naphthalen-2-yl]oxycarbonylphenyl]phenyl] 4-[7-[(3-ethyloxetan-3-yl)methoxy]heptyl]benzoate
CID 140904822
3-ethyl-3-(octadecoxymethyl)oxetane
CID 22496628
4-[3-[(3-methoxyoxetan-3-yl)methoxy]propoxymethyl]-N-[4-[4-(N-[4-[3-[(3-methoxyoxetan-3-yl)methoxy]propoxymethyl]phenyl]anilino)phenyl]phenyl]-N-phenylaniline
CID 102509588
3-[6-[(4-bromophenyl)methoxy]hexoxymethyl]-3-ethyloxetane;N-(4-butylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline;1,3-dibromo-5-(3,5-dibromophenyl)benzene
CID 161222656
5-[4-(10-dibenzothiophen-2-ylanthracen-9-yl)phenyl]-9-ethyl-10-(2-ethylphenyl)naphtho[2,1-b][1]benzothiole
CID 130193058

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-3-[5-[[4-[10-[4-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxymethyl]naphtho[2,1-b][1]benzothiol-10-yl]anthracen-9-yl]phenyl]methoxy]pentoxymethyl]oxetane?
The IUPAC name of 3-ethyl-3-[5-[[4-[10-[4-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxymethyl]naphtho[2,1-b][1]benzothiol-10-yl]anthracen-9-yl]phenyl]methoxy]pentoxymethyl]oxetane (CID 137418169) is 3-ethyl-3-[5-[[4-[10-[4-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxymethyl]naphtho[2,1-b][1]benzothiol-10-yl]anthracen-9-yl]phenyl]methoxy]pentoxymethyl]oxetane.
What is the SMILES notation for 3-ethyl-3-[5-[[4-[10-[4-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxymethyl]naphtho[2,1-b][1]benzothiol-10-yl]anthracen-9-yl]phenyl]methoxy]pentoxymethyl]oxetane?
The canonical SMILES for 3-ethyl-3-[5-[[4-[10-[4-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxymethyl]naphtho[2,1-b][1]benzothiol-10-yl]anthracen-9-yl]phenyl]methoxy]pentoxymethyl]oxetane is CCC1(COCCCCCOCc2ccc(-c3c4ccccc4c(-c4ccc5sc6ccc7c(COCCCCCOCC8(CC)COC8)cccc7c6c5c4)c4ccccc34)cc2)COC1.
What is the InChIKey of 3-ethyl-3-[5-[[4-[10-[4-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxymethyl]naphtho[2,1-b][1]benzothiol-10-yl]anthracen-9-yl]phenyl]methoxy]pentoxymethyl]oxetane?
The InChIKey is QLUCFBQPNMQEBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H66O6S/c1-3-59(39-65-40-59)37-63-32-13-5-11-30-61-35-43-22-24-44(25-23-43)56-49-17-7-9-19-51(49)57(52-20-10-8-18-50(52)56)45-26-28-54-53(34-45)58-48-21-15-16-46(47(48)27-29-55(58)67-54)36-62-31-12-6-14-33-64-38-60(4-2)41-66-42-60/h7-10,15-29,34H,3-6,11-14,30-33,35-42H2,1-2H3.
What are the key properties of 3-ethyl-3-[5-[[4-[10-[4-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxymethyl]naphtho[2,1-b][1]benzothiol-10-yl]anthracen-9-yl]phenyl]methoxy]pentoxymethyl]oxetane?
3-ethyl-3-[5-[[4-[10-[4-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxymethyl]naphtho[2,1-b][1]benzothiol-10-yl]anthracen-9-yl]phenyl]methoxy]pentoxymethyl]oxetane has a molecular weight of 915.25 g/mol, XLogP of 15.11, 24 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-3-[5-[[4-[10-[4-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxymethyl]naphtho[2,1-b][1]benzothiol-10-yl]anthracen-9-yl]phenyl]methoxy]pentoxymethyl]oxetane is sourced from PubChem (CID 137418169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).