2-butyl-5-[6-(5-butyl-1,3,4-thiadiazol-2-yl)-1,3,4,5,7,8,9,10-octafluorophenanthren-2-yl]-1,3,4-thiadiazole

C26H18F8N4S2 — CID 58037244

IUPAC2-butyl-5-[6-(5-butyl-1,3,4-thiadiazol-2-yl)-1,3,4,5,7,8,9,10-octafluorophenanthren-2-yl]-1,3,4-thiadiazole
SMILESCCCCc1nnc(-c2c(F)c(F)c3c(c2F)c(F)c(F)c2c(F)c(F)c(-c4nnc(CCCC)s4)c(F)c23)s1
InChIInChI=1S/C26H18F8N4S2/c1-3-5-7-9-35-37-25(39-9)15-17(27)11-12-13(20(30)21(31)14(11)22(32)24(15)34)18(28)16(23(33)19(12)29)26-38-36-10(40-26)8-6-4-2/h3-8H2,1-2H3
InChIKeyPNFRETKCVNCZER-UHFFFAOYSA-N
MW602.58 g/mol
LogP8.83
Rot. Bonds8

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

2-butyl-5-[6-(5-butyl-1,3,4-thiadiazol-2-yl)-1,3,4,5,7,8,9,10-octafluorophenanthren-2-yl]-1,3,4-thiadiazole (PubChem CID 58037244) has the molecular formula C26H18F8N4S2 and a molecular weight of 602.58 g/mol. Its IUPAC name is 2-butyl-5-[6-(5-butyl-1,3,4-thiadiazol-2-yl)-1,3,4,5,7,8,9,10-octafluorophenanthren-2-yl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-butyl-5-[6-(5-butyl-1,3,4-thiadiazol-2-yl)-1,3,4,5,7,8,9,10-octafluorophenanthren-2-yl]-1,3,4-thiadiazole
PubChem CID58037244
Molecular FormulaC26H18F8N4S2
Molecular Weight602.58 g/mol
Exact Mass602.08
IUPAC Name2-butyl-5-[6-(5-butyl-1,3,4-thiadiazol-2-yl)-1,3,4,5,7,8,9,10-octafluorophenanthren-2-yl]-1,3,4-thiadiazole
SMILESCCCCc1nnc(-c2c(F)c(F)c3c(c2F)c(F)c(F)c2c(F)c(F)c(-c4nnc(CCCC)s4)c(F)c23)s1
InChIInChI=1S/C26H18F8N4S2/c1-3-5-7-9-35-37-25(39-9)15-17(27)11-12-13(20(30)21(31)14(11)22(32)24(15)34)18(28)16(23(33)19(12)29)26-38-36-10(40-26)8-6-4-2/h3-8H2,1-2H3
InChIKeyPNFRETKCVNCZER-UHFFFAOYSA-N
XLogP8.83
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.58
LogP ≤ 58.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-butyl-5-[6-(5-butyl-1,3,4-thiadiazol-2-yl)-1,3,4,5,7,8,9,10-octafluorophenanthren-2-yl]-1,3,4-thiadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-butyl-5-[6-(5-butyl-1,3,4-thiadiazol-2-yl)-1,3,4,5,7,8,9,10-octafluorophenanthren-2-yl]-1,3,4-thiadiazole?
The IUPAC name of 2-butyl-5-[6-(5-butyl-1,3,4-thiadiazol-2-yl)-1,3,4,5,7,8,9,10-octafluorophenanthren-2-yl]-1,3,4-thiadiazole (CID 58037244) is 2-butyl-5-[6-(5-butyl-1,3,4-thiadiazol-2-yl)-1,3,4,5,7,8,9,10-octafluorophenanthren-2-yl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-butyl-5-[6-(5-butyl-1,3,4-thiadiazol-2-yl)-1,3,4,5,7,8,9,10-octafluorophenanthren-2-yl]-1,3,4-thiadiazole?
The canonical SMILES for 2-butyl-5-[6-(5-butyl-1,3,4-thiadiazol-2-yl)-1,3,4,5,7,8,9,10-octafluorophenanthren-2-yl]-1,3,4-thiadiazole is CCCCc1nnc(-c2c(F)c(F)c3c(c2F)c(F)c(F)c2c(F)c(F)c(-c4nnc(CCCC)s4)c(F)c23)s1.
What is the InChIKey of 2-butyl-5-[6-(5-butyl-1,3,4-thiadiazol-2-yl)-1,3,4,5,7,8,9,10-octafluorophenanthren-2-yl]-1,3,4-thiadiazole?
The InChIKey is PNFRETKCVNCZER-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F8N4S2/c1-3-5-7-9-35-37-25(39-9)15-17(27)11-12-13(20(30)21(31)14(11)22(32)24(15)34)18(28)16(23(33)19(12)29)26-38-36-10(40-26)8-6-4-2/h3-8H2,1-2H3.
What are the key properties of 2-butyl-5-[6-(5-butyl-1,3,4-thiadiazol-2-yl)-1,3,4,5,7,8,9,10-octafluorophenanthren-2-yl]-1,3,4-thiadiazole?
2-butyl-5-[6-(5-butyl-1,3,4-thiadiazol-2-yl)-1,3,4,5,7,8,9,10-octafluorophenanthren-2-yl]-1,3,4-thiadiazole has a molecular weight of 602.58 g/mol, XLogP of 8.83, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5-[6-(5-butyl-1,3,4-thiadiazol-2-yl)-1,3,4,5,7,8,9,10-octafluorophenanthren-2-yl]-1,3,4-thiadiazole is sourced from PubChem (CID 58037244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).