4-[3-hexadecyl-4-[10-(2-hexadecyl-4-methylphenyl)-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]phenyl]-1-methylfuro[3,4-c]furan-3,6-dione

C60H80O4S3 — CID 130313585

IUPAC4-[3-hexadecyl-4-[10-(2-hexadecyl-4-methylphenyl)-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]phenyl]-1-methylfuro[3,4-c]furan-3,6-dione
SMILESCCCCCCCCCCCCCCCCc1cc(C)ccc1-c1cc2sc3cc(-c4ccc(C5=C6C(=O)OC(C)=C6C(=O)O5)cc4CCCCCCCCCCCCCCCC)sc3c2s1
InChIInChI=1S/C60H80O4S3/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-45-39-43(3)35-37-48(45)50-41-52-57(66-50)58-53(65-52)42-51(67-58)49-38-36-47(56-55-54(59(61)64-56)44(4)63-60(55)62)40-46(49)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h35-42H,5-34H2,1-4H3
InChIKeyRIZPVUJHXYWQHM-UHFFFAOYSA-N
MW961.50 g/mol
LogP19.97
Rot. Bonds33

About 4-[3-hexadecyl-4-[10-(2-hexadecyl-4-methylphenyl)-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]phenyl]-1-methylfuro[3,4-c]furan-3,6-dione

4-[3-hexadecyl-4-[10-(2-hexadecyl-4-methylphenyl)-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]phenyl]-1-methylfuro[3,4-c]furan-3,6-dione (PubChem CID 130313585) has the molecular formula C60H80O4S3 and a molecular weight of 961.50 g/mol. Its IUPAC name is 4-[3-hexadecyl-4-[10-(2-hexadecyl-4-methylphenyl)-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]phenyl]-1-methylfuro[3,4-c]furan-3,6-dione.

Molecular Properties

Compound Name4-[3-hexadecyl-4-[10-(2-hexadecyl-4-methylphenyl)-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]phenyl]-1-methylfuro[3,4-c]furan-3,6-dione
PubChem CID130313585
Molecular FormulaC60H80O4S3
Molecular Weight961.50 g/mol
Exact Mass960.52
IUPAC Name4-[3-hexadecyl-4-[10-(2-hexadecyl-4-methylphenyl)-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]phenyl]-1-methylfuro[3,4-c]furan-3,6-dione
SMILESCCCCCCCCCCCCCCCCc1cc(C)ccc1-c1cc2sc3cc(-c4ccc(C5=C6C(=O)OC(C)=C6C(=O)O5)cc4CCCCCCCCCCCCCCCC)sc3c2s1
InChIInChI=1S/C60H80O4S3/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-45-39-43(3)35-37-48(45)50-41-52-57(66-50)58-53(65-52)42-51(67-58)49-38-36-47(56-55-54(59(61)64-56)44(4)63-60(55)62)40-46(49)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h35-42H,5-34H2,1-4H3
InChIKeyRIZPVUJHXYWQHM-UHFFFAOYSA-N
XLogP19.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds33
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500961.50
LogP ≤ 519.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[3-hexadecyl-4-[10-(2-hexadecyl-4-methylphenyl)-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]phenyl]-1-methylfuro[3,4-c]furan-3,6-dione with MolForge

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Related Compounds

4-[5-[3,6-didodecyl-5-[5-(2-methylbutan-2-yl)thiophen-2-yl]thieno[3,2-b]thiophen-2-yl]thiophen-2-yl]-1-methylfuro[3,4-c]furan-3,6-dione
CID 130316442
4,10-bis[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
CID 86020599
(2E)-5-butyl-2-[5-butyl-6-[4-[10-(4-methylphenyl)-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]phenyl]-1-(4-octyldodecyl)-3-oxoindol-2-ylidene]-6-methyl-1-(4-octyldodecyl)indol-3-one
CID 130304667
1,4-bis[4-(2,4-dimethylphenyl)phenyl]-2,5-dihexylbenzene;1-[4-(2,4-dimethylphenyl)phenyl]-2,5-dihexyl-4-[4-(4-methylphenyl)phenyl]benzene;1-[4-(2,4-dimethylphenyl)phenyl]-4-[4-(4-methylphenyl)phenyl]-2,5-dipentylbenzene;1-[4-(2-ethyl-4-methylphenyl)phenyl]-4-[4-(4-methylphenyl)phenyl]-2,5-dipentylbenzene
CID 159383327
2-ethyl-1-hexyl-4-methylbenzene
CID 155704456
1,4-dibutyl-2,5-bis[4-(2-ethyl-4-methylphenyl)phenyl]benzene
CID 155761642
2-(4-methylphenyl)-5-(4-octylphenyl)thieno[3,2-b]thiophene
CID 130318443
1-[3-[4-[4-[3-(3,5-dimethylphenyl)phenyl]phenyl]-3-heptylphenyl]phenyl]-3,5-dimethylbenzene
CID 59546699
3,4-bis(5-dodecylthiophen-2-yl)furan-2,5-dione
CID 122398344
2-[3-heptyl-4-(4-methylphenyl)phenyl]-7-methyl-9,9-dioctylfluorene
CID 58720499
2-(2,5-dihexyl-4-methylphenyl)-6-methylnaphthalene;methane
CID 157345850
1-[2-(8-azidooctyl)-4-(4-methylphenyl)phenyl]-4-(4-methylphenyl)-2-octylbenzene
CID 121461293

Frequently Asked Questions

What is the IUPAC name of 4-[3-hexadecyl-4-[10-(2-hexadecyl-4-methylphenyl)-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]phenyl]-1-methylfuro[3,4-c]furan-3,6-dione?
The IUPAC name of 4-[3-hexadecyl-4-[10-(2-hexadecyl-4-methylphenyl)-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]phenyl]-1-methylfuro[3,4-c]furan-3,6-dione (CID 130313585) is 4-[3-hexadecyl-4-[10-(2-hexadecyl-4-methylphenyl)-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]phenyl]-1-methylfuro[3,4-c]furan-3,6-dione.
What is the SMILES notation for 4-[3-hexadecyl-4-[10-(2-hexadecyl-4-methylphenyl)-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]phenyl]-1-methylfuro[3,4-c]furan-3,6-dione?
The canonical SMILES for 4-[3-hexadecyl-4-[10-(2-hexadecyl-4-methylphenyl)-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]phenyl]-1-methylfuro[3,4-c]furan-3,6-dione is CCCCCCCCCCCCCCCCc1cc(C)ccc1-c1cc2sc3cc(-c4ccc(C5=C6C(=O)OC(C)=C6C(=O)O5)cc4CCCCCCCCCCCCCCCC)sc3c2s1.
What is the InChIKey of 4-[3-hexadecyl-4-[10-(2-hexadecyl-4-methylphenyl)-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]phenyl]-1-methylfuro[3,4-c]furan-3,6-dione?
The InChIKey is RIZPVUJHXYWQHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H80O4S3/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-45-39-43(3)35-37-48(45)50-41-52-57(66-50)58-53(65-52)42-51(67-58)49-38-36-47(56-55-54(59(61)64-56)44(4)63-60(55)62)40-46(49)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h35-42H,5-34H2,1-4H3.
What are the key properties of 4-[3-hexadecyl-4-[10-(2-hexadecyl-4-methylphenyl)-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]phenyl]-1-methylfuro[3,4-c]furan-3,6-dione?
4-[3-hexadecyl-4-[10-(2-hexadecyl-4-methylphenyl)-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]phenyl]-1-methylfuro[3,4-c]furan-3,6-dione has a molecular weight of 961.50 g/mol, XLogP of 19.97, 33 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-hexadecyl-4-[10-(2-hexadecyl-4-methylphenyl)-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]phenyl]-1-methylfuro[3,4-c]furan-3,6-dione is sourced from PubChem (CID 130313585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).