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

C28H22F8N4S2 — CID 58037249

IUPAC2-[1,3,4,5,7,8,9,10-octafluoro-6-(5-pentyl-1,3,4-thiadiazol-2-yl)anthracen-2-yl]-5-pentyl-1,3,4-thiadiazole
SMILESCCCCCc1nnc(-c2c(F)c(F)c3c(F)c4c(F)c(-c5nnc(CCCCC)s5)c(F)c(F)c4c(F)c3c2F)s1
InChIInChI=1S/C28H22F8N4S2/c1-3-5-7-9-11-37-39-27(41-11)17-21(31)13-15(23(33)25(17)35)20(30)14-16(19(13)29)24(34)26(36)18(22(14)32)28-40-38-12(42-28)10-8-6-4-2/h3-10H2,1-2H3
InChIKeyBGGGKAPLADPUCF-UHFFFAOYSA-N
MW630.63 g/mol
LogP9.61
Rot. Bonds10

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

2-[1,3,4,5,7,8,9,10-octafluoro-6-(5-pentyl-1,3,4-thiadiazol-2-yl)anthracen-2-yl]-5-pentyl-1,3,4-thiadiazole (PubChem CID 58037249) has the molecular formula C28H22F8N4S2 and a molecular weight of 630.63 g/mol. Its IUPAC name is 2-[1,3,4,5,7,8,9,10-octafluoro-6-(5-pentyl-1,3,4-thiadiazol-2-yl)anthracen-2-yl]-5-pentyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[1,3,4,5,7,8,9,10-octafluoro-6-(5-pentyl-1,3,4-thiadiazol-2-yl)anthracen-2-yl]-5-pentyl-1,3,4-thiadiazole
PubChem CID58037249
Molecular FormulaC28H22F8N4S2
Molecular Weight630.63 g/mol
Exact Mass630.12
IUPAC Name2-[1,3,4,5,7,8,9,10-octafluoro-6-(5-pentyl-1,3,4-thiadiazol-2-yl)anthracen-2-yl]-5-pentyl-1,3,4-thiadiazole
SMILESCCCCCc1nnc(-c2c(F)c(F)c3c(F)c4c(F)c(-c5nnc(CCCCC)s5)c(F)c(F)c4c(F)c3c2F)s1
InChIInChI=1S/C28H22F8N4S2/c1-3-5-7-9-11-37-39-27(41-11)17-21(31)13-15(23(33)25(17)35)20(30)14-16(19(13)29)24(34)26(36)18(22(14)32)28-40-38-12(42-28)10-8-6-4-2/h3-10H2,1-2H3
InChIKeyBGGGKAPLADPUCF-UHFFFAOYSA-N
XLogP9.61
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.63
LogP ≤ 59.61
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-pentyl-1,3,4-thiadiazol-2-yl)anthracen-2-yl]-5-pentyl-1,3,4-thiadiazole?
The IUPAC name of 2-[1,3,4,5,7,8,9,10-octafluoro-6-(5-pentyl-1,3,4-thiadiazol-2-yl)anthracen-2-yl]-5-pentyl-1,3,4-thiadiazole (CID 58037249) is 2-[1,3,4,5,7,8,9,10-octafluoro-6-(5-pentyl-1,3,4-thiadiazol-2-yl)anthracen-2-yl]-5-pentyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-[1,3,4,5,7,8,9,10-octafluoro-6-(5-pentyl-1,3,4-thiadiazol-2-yl)anthracen-2-yl]-5-pentyl-1,3,4-thiadiazole?
The canonical SMILES for 2-[1,3,4,5,7,8,9,10-octafluoro-6-(5-pentyl-1,3,4-thiadiazol-2-yl)anthracen-2-yl]-5-pentyl-1,3,4-thiadiazole is CCCCCc1nnc(-c2c(F)c(F)c3c(F)c4c(F)c(-c5nnc(CCCCC)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-pentyl-1,3,4-thiadiazol-2-yl)anthracen-2-yl]-5-pentyl-1,3,4-thiadiazole?
The InChIKey is BGGGKAPLADPUCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F8N4S2/c1-3-5-7-9-11-37-39-27(41-11)17-21(31)13-15(23(33)25(17)35)20(30)14-16(19(13)29)24(34)26(36)18(22(14)32)28-40-38-12(42-28)10-8-6-4-2/h3-10H2,1-2H3.
What are the key properties of 2-[1,3,4,5,7,8,9,10-octafluoro-6-(5-pentyl-1,3,4-thiadiazol-2-yl)anthracen-2-yl]-5-pentyl-1,3,4-thiadiazole?
2-[1,3,4,5,7,8,9,10-octafluoro-6-(5-pentyl-1,3,4-thiadiazol-2-yl)anthracen-2-yl]-5-pentyl-1,3,4-thiadiazole has a molecular weight of 630.63 g/mol, XLogP of 9.61, 10 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-pentyl-1,3,4-thiadiazol-2-yl)anthracen-2-yl]-5-pentyl-1,3,4-thiadiazole is sourced from PubChem (CID 58037249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).