4-(7,7,10-trihexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-2-[4-(7,7,10-trihexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-2-pyridinyl]pyridine

C64H88N2S4 — CID 132513785

IUPAC4-(7,7,10-trihexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-2-[4-(7,7,10-trihexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-2-pyridinyl]pyridine
SMILESCCCCCCc1cc2c(s1)-c1sc(-c3ccnc(-c4cc(-c5cc6c(s5)-c5sc(CCCCCC)cc5C6(CCCCCC)CCCCCC)ccn4)c3)cc1C2(CCCCCC)CCCCCC
InChIInChI=1S/C64H88N2S4/c1-7-13-19-25-31-49-43-51-59(67-49)61-53(63(51,35-27-21-15-9-3)36-28-22-16-10-4)45-57(69-61)47-33-39-65-55(41-47)56-42-48(34-40-66-56)58-46-54-62(70-58)60-52(44-50(68-60)32-26-20-14-8-2)64(54,37-29-23-17-11-5)38-30-24-18-12-6/h33-34,39-46H,7-32,35-38H2,1-6H3
InChIKeyFEJPUIGCXFBEMZ-UHFFFAOYSA-N
MW1013.69 g/mol
LogP22.38
Rot. Bonds33

About 4-(7,7,10-trihexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-2-[4-(7,7,10-trihexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-2-pyridinyl]pyridine

4-(7,7,10-trihexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-2-[4-(7,7,10-trihexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-2-pyridinyl]pyridine (PubChem CID 132513785) has the molecular formula C64H88N2S4 and a molecular weight of 1013.69 g/mol. Its IUPAC name is 4-(7,7,10-trihexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-2-[4-(7,7,10-trihexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-2-pyridinyl]pyridine.

Molecular Properties

Compound Name4-(7,7,10-trihexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-2-[4-(7,7,10-trihexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-2-pyridinyl]pyridine
PubChem CID132513785
Molecular FormulaC64H88N2S4
Molecular Weight1013.69 g/mol
Exact Mass1012.58
IUPAC Name4-(7,7,10-trihexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-2-[4-(7,7,10-trihexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-2-pyridinyl]pyridine
SMILESCCCCCCc1cc2c(s1)-c1sc(-c3ccnc(-c4cc(-c5cc6c(s5)-c5sc(CCCCCC)cc5C6(CCCCCC)CCCCCC)ccn4)c3)cc1C2(CCCCCC)CCCCCC
InChIInChI=1S/C64H88N2S4/c1-7-13-19-25-31-49-43-51-59(67-49)61-53(63(51,35-27-21-15-9-3)36-28-22-16-10-4)45-57(69-61)47-33-39-65-55(41-47)56-42-48(34-40-66-56)58-46-54-62(70-58)60-52(44-50(68-60)32-26-20-14-8-2)64(54,37-29-23-17-11-5)38-30-24-18-12-6/h33-34,39-46H,7-32,35-38H2,1-6H3
InChIKeyFEJPUIGCXFBEMZ-UHFFFAOYSA-N
XLogP22.38
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds33
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001013.69
LogP ≤ 522.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-(7,7,10-trihexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-2-[4-(7,7,10-trihexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-2-pyridinyl]pyridine with MolForge

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Related Compounds

2-(5-hexylthiophen-2-yl)-5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophene;2-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-5-[5-[5-[7-(5-methylthiophen-2-yl)-9,9-dioctylfluoren-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 159312204
4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2-[3-[5-(5-octylthiophen-2-yl)thiophen-2-yl]phenyl]-6-[4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]pyridine
CID 58321391
6-[2,7-bis(5-octylthiophen-2-yl)-9-[6-(trimethylazaniumyl)hexyl]fluoren-9-yl]hexyl-trimethylazanium
CID 132557819
2-(2,4-difluorophenyl)-4-(5-hexylthiophen-2-yl)pyridine
CID 66714075
2-[9,9-didecyl-7-(5-methylthiophen-2-yl)fluoren-2-yl]-5-methylthiophene
CID 21350992
2-[9,9-dihexyl-7-(4-hexylthiophen-2-yl)fluoren-2-yl]-4-hexylthiophene
CID 68700338
2-decyl-5-[4-[(E)-2-[4-(5-decylthiophen-2-yl)phenyl]ethenyl]phenyl]thiophene;2-(5-decylthiophen-2-yl)-5-[4-[(E)-2-[4-[5-(5-decylthiophen-2-yl)-4-hexylthiophen-2-yl]phenyl]ethenyl]phenyl]-3-hexylthiophene;4-[4-[(E)-2-[4-(7,7-dihexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)phenyl]ethenyl]phenyl]-7,7-dihexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene;2-(5-dodecylthiophen-2-yl)-5-[4-[(E)-2-[4-[5-(5-dodecylthiophen-2-yl)-4-hexylthiophen-2-yl]phenyl]ethenyl]phenyl]-3-hexylthiophene;2-(5-hexadecylthiophen-2-yl)-5-[4-[(E)-2-[4-[(E)-2-[4-[(E)-2-[4-[(E)-2-[4-[5-(5-hexadecylthiophen-2-yl)-4-hexylthiophen-2-yl]phenyl]ethenyl]phenyl]ethenyl]-2,5-dioctoxyphenyl]ethenyl]phenyl]ethenyl]phenyl]-3-hexylthiophene;2-(2-nonoxyethyl)-5-[4-[(E)-2-[4-[5-(2-nonoxyethyl)thiophen-2-yl]phenyl]ethenyl]phenyl]thiophene
CID 161415611
5-[7-(5-carboxythiophen-2-yl)-9,9-dioctylfluoren-2-yl]thiophene-2-carboxylic acid
CID 101211871
4,9-bis(9,9-dihexylfluoren-2-yl)-16,17-didodecyl-5,8-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1,3,6,9,11,13,15,17,19-nonaene
CID 132538604
4-nonadecyl-2-(4-nonadecyl-2-pyridinyl)pyridine
CID 12503697
4-dodecyl-2-(4-dodecyl-2-pyridinyl)pyridine
CID 11283283
4-tridecyl-2-(4-tridecyl-2-pyridinyl)pyridine
CID 15313372

Frequently Asked Questions

What is the IUPAC name of 4-(7,7,10-trihexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-2-[4-(7,7,10-trihexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-2-pyridinyl]pyridine?
The IUPAC name of 4-(7,7,10-trihexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-2-[4-(7,7,10-trihexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-2-pyridinyl]pyridine (CID 132513785) is 4-(7,7,10-trihexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-2-[4-(7,7,10-trihexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-2-pyridinyl]pyridine.
What is the SMILES notation for 4-(7,7,10-trihexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-2-[4-(7,7,10-trihexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-2-pyridinyl]pyridine?
The canonical SMILES for 4-(7,7,10-trihexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-2-[4-(7,7,10-trihexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-2-pyridinyl]pyridine is CCCCCCc1cc2c(s1)-c1sc(-c3ccnc(-c4cc(-c5cc6c(s5)-c5sc(CCCCCC)cc5C6(CCCCCC)CCCCCC)ccn4)c3)cc1C2(CCCCCC)CCCCCC.
What is the InChIKey of 4-(7,7,10-trihexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-2-[4-(7,7,10-trihexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-2-pyridinyl]pyridine?
The InChIKey is FEJPUIGCXFBEMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H88N2S4/c1-7-13-19-25-31-49-43-51-59(67-49)61-53(63(51,35-27-21-15-9-3)36-28-22-16-10-4)45-57(69-61)47-33-39-65-55(41-47)56-42-48(34-40-66-56)58-46-54-62(70-58)60-52(44-50(68-60)32-26-20-14-8-2)64(54,37-29-23-17-11-5)38-30-24-18-12-6/h33-34,39-46H,7-32,35-38H2,1-6H3.
What are the key properties of 4-(7,7,10-trihexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-2-[4-(7,7,10-trihexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-2-pyridinyl]pyridine?
4-(7,7,10-trihexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-2-[4-(7,7,10-trihexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-2-pyridinyl]pyridine has a molecular weight of 1013.69 g/mol, XLogP of 22.38, 33 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7,7,10-trihexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-2-[4-(7,7,10-trihexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-2-pyridinyl]pyridine is sourced from PubChem (CID 132513785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).