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

C60H66O6S — CID 137418170

IUPAC3-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
SMILESCCC1(COCCCCCOCc2ccc(-c3c4ccccc4c(-c4ccc5sc6cc7ccc(COCCCCCOCC8(CC)COC8)cc7cc6c5c4)c4ccccc34)cc2)COC1
InChIInChI=1S/C60H66O6S/c1-3-59(39-65-40-59)37-63-29-13-5-11-27-61-35-43-19-22-45(23-20-43)57-49-15-7-9-17-51(49)58(52-18-10-8-16-50(52)57)47-25-26-55-53(32-47)54-33-48-31-44(21-24-46(48)34-56(54)67-55)36-62-28-12-6-14-30-64-38-60(4-2)41-66-42-60/h7-10,15-26,31-34H,3-6,11-14,27-30,35-42H2,1-2H3
InChIKeyXKNKYPGTKZDVMM-UHFFFAOYSA-N
MW915.25 g/mol
LogP15.11
Rot. Bonds24

About 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

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 (PubChem CID 137418170) has the molecular formula C60H66O6S and a molecular weight of 915.25 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID137418170
Molecular FormulaC60H66O6S
Molecular Weight915.25 g/mol
Exact Mass914.46
IUPAC Name3-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
SMILESCCC1(COCCCCCOCc2ccc(-c3c4ccccc4c(-c4ccc5sc6cc7ccc(COCCCCCOCC8(CC)COC8)cc7cc6c5c4)c4ccccc34)cc2)COC1
InChIInChI=1S/C60H66O6S/c1-3-59(39-65-40-59)37-63-29-13-5-11-27-61-35-43-19-22-45(23-20-43)57-49-15-7-9-17-51(49)58(52-18-10-8-16-50(52)57)47-25-26-55-53(32-47)54-33-48-31-44(21-24-46(48)34-56(54)67-55)36-62-28-12-6-14-30-64-38-60(4-2)41-66-42-60/h7-10,15-26,31-34H,3-6,11-14,27-30,35-42H2,1-2H3
InChIKeyXKNKYPGTKZDVMM-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-[9-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxymethyl]naphtho[2,3-b][1]benzothiol-2-yl]anthracen-9-yl]phenyl]methoxy]pentoxymethyl]oxetane with MolForge

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Related Compounds

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
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
2-(10-phenylanthracen-9-yl)naphtho[2,3-b][1]benzothiole
CID 118503421
2,10-bis[5-[(3-ethyloxetan-3-yl)methoxy]pentoxymethyl]-7-phenyl-[1]benzofuro[2,3-b]carbazole
CID 137418273
3-ethyl-3-(phenylmethoxymethyl)oxetane
CID 22066200
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
9,23-bis(5-pentoxypentyl)-14,28-dithiaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene
CID 126749238
2-[10-[4-(2-naphthalen-2-ylphenyl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzothiole
CID 174273171
4-(4-anilinophenyl)-2,3-bis[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexyl]phenyl]-N-phenylaniline
CID 146625561
2-(octoxymethyl)naphthalene
CID 101192870
7-[3-(10-phenylanthracen-9-yl)phenyl]-12,22-dithiahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene
CID 130186265

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC1(COCCCCCOCc2ccc(-c3c4ccccc4c(-c4ccc5sc6cc7ccc(COCCCCCOCC8(CC)COC8)cc7cc6c5c4)c4ccccc34)cc2)COC1.
What is the InChIKey of 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?
The InChIKey is XKNKYPGTKZDVMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H66O6S/c1-3-59(39-65-40-59)37-63-29-13-5-11-27-61-35-43-19-22-45(23-20-43)57-49-15-7-9-17-51(49)58(52-18-10-8-16-50(52)57)47-25-26-55-53(32-47)54-33-48-31-44(21-24-46(48)34-56(54)67-55)36-62-28-12-6-14-30-64-38-60(4-2)41-66-42-60/h7-10,15-26,31-34H,3-6,11-14,27-30,35-42H2,1-2H3.
What are the key properties of 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?
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 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-[9-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxymethyl]naphtho[2,3-b][1]benzothiol-2-yl]anthracen-9-yl]phenyl]methoxy]pentoxymethyl]oxetane is sourced from PubChem (CID 137418170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).