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

C32H30F8N4S2 — CID 58037240

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

2-heptyl-5-[1,2,4,5,6,7,9,10-octafluoro-8-(5-heptyl-1,3,4-thiadiazol-2-yl)phenanthren-3-yl]-1,3,4-thiadiazole (PubChem CID 58037240) has the molecular formula C32H30F8N4S2 and a molecular weight of 686.74 g/mol. Its IUPAC name is 2-heptyl-5-[1,2,4,5,6,7,9,10-octafluoro-8-(5-heptyl-1,3,4-thiadiazol-2-yl)phenanthren-3-yl]-1,3,4-thiadiazole.

Molecular Properties

• Compound Name: 2-heptyl-5-[1,2,4,5,6,7,9,10-octafluoro-8-(5-heptyl-1,3,4-thiadiazol-2-yl)phenanthren-3-yl]-1,3,4-thiadiazole
• PubChem CID: 58037240
• Molecular Formula: C32H30F8N4S2
• Molecular Weight: 686.74 g/mol
• Exact Mass: 686.18
• IUPAC Name: 2-heptyl-5-[1,2,4,5,6,7,9,10-octafluoro-8-(5-heptyl-1,3,4-thiadiazol-2-yl)phenanthren-3-yl]-1,3,4-thiadiazole
• SMILES: CCCCCCCc1nnc(-c2c(F)c(F)c3c(F)c(F)c4c(-c5nnc(CCCCCCC)s5)c(F)c(F)c(F)c4c3c2F)s1
• InChI: InChI=1S/C32H30F8N4S2/c1-3-5-7-9-11-13-15-41-43-31(45-15)21-19-17(25(35)30(40)28(21)38)18-20(26(36)24(19)34)27(37)29(39)22(23(18)33)32-44-42-16(46-32)14-12-10-8-6-4-2/h3-14H2,1-2H3
• InChIKey: KSNOGKDRCICLAF-UHFFFAOYSA-N
• XLogP: 11.17
• TPSA: 51.56 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.74
LogP ≤ 5	11.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of 2-heptyl-5-[1,2,4,5,6,7,9,10-octafluoro-8-(5-heptyl-1,3,4-thiadiazol-2-yl)phenanthren-3-yl]-1,3,4-thiadiazole?

The IUPAC name of 2-heptyl-5-[1,2,4,5,6,7,9,10-octafluoro-8-(5-heptyl-1,3,4-thiadiazol-2-yl)phenanthren-3-yl]-1,3,4-thiadiazole (CID 58037240) is 2-heptyl-5-[1,2,4,5,6,7,9,10-octafluoro-8-(5-heptyl-1,3,4-thiadiazol-2-yl)phenanthren-3-yl]-1,3,4-thiadiazole.

What is the SMILES notation for 2-heptyl-5-[1,2,4,5,6,7,9,10-octafluoro-8-(5-heptyl-1,3,4-thiadiazol-2-yl)phenanthren-3-yl]-1,3,4-thiadiazole?

The canonical SMILES for 2-heptyl-5-[1,2,4,5,6,7,9,10-octafluoro-8-(5-heptyl-1,3,4-thiadiazol-2-yl)phenanthren-3-yl]-1,3,4-thiadiazole is CCCCCCCc1nnc(-c2c(F)c(F)c3c(F)c(F)c4c(-c5nnc(CCCCCCC)s5)c(F)c(F)c(F)c4c3c2F)s1.

What is the InChIKey of 2-heptyl-5-[1,2,4,5,6,7,9,10-octafluoro-8-(5-heptyl-1,3,4-thiadiazol-2-yl)phenanthren-3-yl]-1,3,4-thiadiazole?

The InChIKey is KSNOGKDRCICLAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F8N4S2/c1-3-5-7-9-11-13-15-41-43-31(45-15)21-19-17(25(35)30(40)28(21)38)18-20(26(36)24(19)34)27(37)29(39)22(23(18)33)32-44-42-16(46-32)14-12-10-8-6-4-2/h3-14H2,1-2H3.

What are the key properties of 2-heptyl-5-[1,2,4,5,6,7,9,10-octafluoro-8-(5-heptyl-1,3,4-thiadiazol-2-yl)phenanthren-3-yl]-1,3,4-thiadiazole?

2-heptyl-5-[1,2,4,5,6,7,9,10-octafluoro-8-(5-heptyl-1,3,4-thiadiazol-2-yl)phenanthren-3-yl]-1,3,4-thiadiazole has a molecular weight of 686.74 g/mol, XLogP of 11.17, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-heptyl-5-[1,2,4,5,6,7,9,10-octafluoro-8-(5-heptyl-1,3,4-thiadiazol-2-yl)phenanthren-3-yl]-1,3,4-thiadiazole is sourced from PubChem (CID 58037240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).