2-[1,3,4,5,7,8,9,10-octafluoro-6-(5-octyl-1,3,4-thiadiazol-2-yl)anthracen-2-yl]-5-octyl-1,3,4-thiadiazole

C34H34F8N4S2 — CID 58037250

IUPAC2-[1,3,4,5,7,8,9,10-octafluoro-6-(5-octyl-1,3,4-thiadiazol-2-yl)anthracen-2-yl]-5-octyl-1,3,4-thiadiazole
SMILESCCCCCCCCc1nnc(-c2c(F)c(F)c3c(F)c4c(F)c(-c5nnc(CCCCCCCC)s5)c(F)c(F)c4c(F)c3c2F)s1
InChIInChI=1S/C34H34F8N4S2/c1-3-5-7-9-11-13-15-17-43-45-33(47-17)23-27(37)19-21(29(39)31(23)41)26(36)20-22(25(19)35)30(40)32(42)24(28(20)38)34-46-44-18(48-34)16-14-12-10-8-6-4-2/h3-16H2,1-2H3
InChIKeyAHJDJHFBSBYVGO-UHFFFAOYSA-N
MW714.79 g/mol
LogP11.95
Rot. Bonds16

About 2-[1,3,4,5,7,8,9,10-octafluoro-6-(5-octyl-1,3,4-thiadiazol-2-yl)anthracen-2-yl]-5-octyl-1,3,4-thiadiazole

2-[1,3,4,5,7,8,9,10-octafluoro-6-(5-octyl-1,3,4-thiadiazol-2-yl)anthracen-2-yl]-5-octyl-1,3,4-thiadiazole (PubChem CID 58037250) has the molecular formula C34H34F8N4S2 and a molecular weight of 714.79 g/mol. Its IUPAC name is 2-[1,3,4,5,7,8,9,10-octafluoro-6-(5-octyl-1,3,4-thiadiazol-2-yl)anthracen-2-yl]-5-octyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[1,3,4,5,7,8,9,10-octafluoro-6-(5-octyl-1,3,4-thiadiazol-2-yl)anthracen-2-yl]-5-octyl-1,3,4-thiadiazole
PubChem CID58037250
Molecular FormulaC34H34F8N4S2
Molecular Weight714.79 g/mol
Exact Mass714.21
IUPAC Name2-[1,3,4,5,7,8,9,10-octafluoro-6-(5-octyl-1,3,4-thiadiazol-2-yl)anthracen-2-yl]-5-octyl-1,3,4-thiadiazole
SMILESCCCCCCCCc1nnc(-c2c(F)c(F)c3c(F)c4c(F)c(-c5nnc(CCCCCCCC)s5)c(F)c(F)c4c(F)c3c2F)s1
InChIInChI=1S/C34H34F8N4S2/c1-3-5-7-9-11-13-15-17-43-45-33(47-17)23-27(37)19-21(29(39)31(23)41)26(36)20-22(25(19)35)30(40)32(42)24(28(20)38)34-46-44-18(48-34)16-14-12-10-8-6-4-2/h3-16H2,1-2H3
InChIKeyAHJDJHFBSBYVGO-UHFFFAOYSA-N
XLogP11.95
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.79
LogP ≤ 511.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1,3,4,5,7,8,9,10-octafluoro-6-(5-octyl-1,3,4-thiadiazol-2-yl)anthracen-2-yl]-5-octyl-1,3,4-thiadiazole?
The IUPAC name of 2-[1,3,4,5,7,8,9,10-octafluoro-6-(5-octyl-1,3,4-thiadiazol-2-yl)anthracen-2-yl]-5-octyl-1,3,4-thiadiazole (CID 58037250) is 2-[1,3,4,5,7,8,9,10-octafluoro-6-(5-octyl-1,3,4-thiadiazol-2-yl)anthracen-2-yl]-5-octyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-[1,3,4,5,7,8,9,10-octafluoro-6-(5-octyl-1,3,4-thiadiazol-2-yl)anthracen-2-yl]-5-octyl-1,3,4-thiadiazole?
The canonical SMILES for 2-[1,3,4,5,7,8,9,10-octafluoro-6-(5-octyl-1,3,4-thiadiazol-2-yl)anthracen-2-yl]-5-octyl-1,3,4-thiadiazole is CCCCCCCCc1nnc(-c2c(F)c(F)c3c(F)c4c(F)c(-c5nnc(CCCCCCCC)s5)c(F)c(F)c4c(F)c3c2F)s1.
What is the InChIKey of 2-[1,3,4,5,7,8,9,10-octafluoro-6-(5-octyl-1,3,4-thiadiazol-2-yl)anthracen-2-yl]-5-octyl-1,3,4-thiadiazole?
The InChIKey is AHJDJHFBSBYVGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34F8N4S2/c1-3-5-7-9-11-13-15-17-43-45-33(47-17)23-27(37)19-21(29(39)31(23)41)26(36)20-22(25(19)35)30(40)32(42)24(28(20)38)34-46-44-18(48-34)16-14-12-10-8-6-4-2/h3-16H2,1-2H3.
What are the key properties of 2-[1,3,4,5,7,8,9,10-octafluoro-6-(5-octyl-1,3,4-thiadiazol-2-yl)anthracen-2-yl]-5-octyl-1,3,4-thiadiazole?
2-[1,3,4,5,7,8,9,10-octafluoro-6-(5-octyl-1,3,4-thiadiazol-2-yl)anthracen-2-yl]-5-octyl-1,3,4-thiadiazole has a molecular weight of 714.79 g/mol, XLogP of 11.95, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3,4,5,7,8,9,10-octafluoro-6-(5-octyl-1,3,4-thiadiazol-2-yl)anthracen-2-yl]-5-octyl-1,3,4-thiadiazole is sourced from PubChem (CID 58037250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).