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

C30H26F8N4S2 — CID 58037242

IUPAC2-hexyl-5-[1,2,4,5,6,7,9,10-octafluoro-8-(5-hexyl-1,3,4-thiadiazol-2-yl)phenanthren-3-yl]-1,3,4-thiadiazole
SMILESCCCCCCc1nnc(-c2c(F)c(F)c3c(F)c(F)c4c(-c5nnc(CCCCCC)s5)c(F)c(F)c(F)c4c3c2F)s1
InChIInChI=1S/C30H26F8N4S2/c1-3-5-7-9-11-13-39-41-29(43-13)19-17-15(23(33)28(38)26(19)36)16-18(24(34)22(17)32)25(35)27(37)20(21(16)31)30-42-40-14(44-30)12-10-8-6-4-2/h3-12H2,1-2H3
InChIKeyJBYRVRVLWFEXAG-UHFFFAOYSA-N
MW658.68 g/mol
LogP10.39
Rot. Bonds12

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

2-hexyl-5-[1,2,4,5,6,7,9,10-octafluoro-8-(5-hexyl-1,3,4-thiadiazol-2-yl)phenanthren-3-yl]-1,3,4-thiadiazole (PubChem CID 58037242) has the molecular formula C30H26F8N4S2 and a molecular weight of 658.68 g/mol. Its IUPAC name is 2-hexyl-5-[1,2,4,5,6,7,9,10-octafluoro-8-(5-hexyl-1,3,4-thiadiazol-2-yl)phenanthren-3-yl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-hexyl-5-[1,2,4,5,6,7,9,10-octafluoro-8-(5-hexyl-1,3,4-thiadiazol-2-yl)phenanthren-3-yl]-1,3,4-thiadiazole
PubChem CID58037242
Molecular FormulaC30H26F8N4S2
Molecular Weight658.68 g/mol
Exact Mass658.15
IUPAC Name2-hexyl-5-[1,2,4,5,6,7,9,10-octafluoro-8-(5-hexyl-1,3,4-thiadiazol-2-yl)phenanthren-3-yl]-1,3,4-thiadiazole
SMILESCCCCCCc1nnc(-c2c(F)c(F)c3c(F)c(F)c4c(-c5nnc(CCCCCC)s5)c(F)c(F)c(F)c4c3c2F)s1
InChIInChI=1S/C30H26F8N4S2/c1-3-5-7-9-11-13-39-41-29(43-13)19-17-15(23(33)28(38)26(19)36)16-18(24(34)22(17)32)25(35)27(37)20(21(16)31)30-42-40-14(44-30)12-10-8-6-4-2/h3-12H2,1-2H3
InChIKeyJBYRVRVLWFEXAG-UHFFFAOYSA-N
XLogP10.39
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.68
LogP ≤ 510.39
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': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hexyl-5-[1,2,4,5,6,7,9,10-octafluoro-8-(5-hexyl-1,3,4-thiadiazol-2-yl)phenanthren-3-yl]-1,3,4-thiadiazole?
The IUPAC name of 2-hexyl-5-[1,2,4,5,6,7,9,10-octafluoro-8-(5-hexyl-1,3,4-thiadiazol-2-yl)phenanthren-3-yl]-1,3,4-thiadiazole (CID 58037242) is 2-hexyl-5-[1,2,4,5,6,7,9,10-octafluoro-8-(5-hexyl-1,3,4-thiadiazol-2-yl)phenanthren-3-yl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-hexyl-5-[1,2,4,5,6,7,9,10-octafluoro-8-(5-hexyl-1,3,4-thiadiazol-2-yl)phenanthren-3-yl]-1,3,4-thiadiazole?
The canonical SMILES for 2-hexyl-5-[1,2,4,5,6,7,9,10-octafluoro-8-(5-hexyl-1,3,4-thiadiazol-2-yl)phenanthren-3-yl]-1,3,4-thiadiazole is CCCCCCc1nnc(-c2c(F)c(F)c3c(F)c(F)c4c(-c5nnc(CCCCCC)s5)c(F)c(F)c(F)c4c3c2F)s1.
What is the InChIKey of 2-hexyl-5-[1,2,4,5,6,7,9,10-octafluoro-8-(5-hexyl-1,3,4-thiadiazol-2-yl)phenanthren-3-yl]-1,3,4-thiadiazole?
The InChIKey is JBYRVRVLWFEXAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F8N4S2/c1-3-5-7-9-11-13-39-41-29(43-13)19-17-15(23(33)28(38)26(19)36)16-18(24(34)22(17)32)25(35)27(37)20(21(16)31)30-42-40-14(44-30)12-10-8-6-4-2/h3-12H2,1-2H3.
What are the key properties of 2-hexyl-5-[1,2,4,5,6,7,9,10-octafluoro-8-(5-hexyl-1,3,4-thiadiazol-2-yl)phenanthren-3-yl]-1,3,4-thiadiazole?
2-hexyl-5-[1,2,4,5,6,7,9,10-octafluoro-8-(5-hexyl-1,3,4-thiadiazol-2-yl)phenanthren-3-yl]-1,3,4-thiadiazole has a molecular weight of 658.68 g/mol, XLogP of 10.39, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-5-[1,2,4,5,6,7,9,10-octafluoro-8-(5-hexyl-1,3,4-thiadiazol-2-yl)phenanthren-3-yl]-1,3,4-thiadiazole is sourced from PubChem (CID 58037242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).