2-(1-fluoroheptyl)-5-(7-octyl-9,10-dihydrophenanthren-2-yl)-1,3,4-thiadiazole

C31H41FN2S — CID 19760657

IUPAC2-(1-fluoroheptyl)-5-(7-octyl-9,10-dihydrophenanthren-2-yl)-1,3,4-thiadiazole
SMILESCCCCCCCCc1ccc2c(c1)CCc1cc(-c3nnc(C(F)CCCCCC)s3)ccc1-2
InChIInChI=1S/C31H41FN2S/c1-3-5-7-9-10-11-13-23-15-19-27-24(21-23)16-17-25-22-26(18-20-28(25)27)30-33-34-31(35-30)29(32)14-12-8-6-4-2/h15,18-22,29H,3-14,16-17H2,1-2H3
InChIKeyXCQLHRWSUZZCQY-UHFFFAOYSA-N
MW492.75 g/mol
LogP9.85
Rot. Bonds14

About 2-(1-fluoroheptyl)-5-(7-octyl-9,10-dihydrophenanthren-2-yl)-1,3,4-thiadiazole

2-(1-fluoroheptyl)-5-(7-octyl-9,10-dihydrophenanthren-2-yl)-1,3,4-thiadiazole (PubChem CID 19760657) has the molecular formula C31H41FN2S and a molecular weight of 492.75 g/mol. Its IUPAC name is 2-(1-fluoroheptyl)-5-(7-octyl-9,10-dihydrophenanthren-2-yl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(1-fluoroheptyl)-5-(7-octyl-9,10-dihydrophenanthren-2-yl)-1,3,4-thiadiazole
PubChem CID19760657
Molecular FormulaC31H41FN2S
Molecular Weight492.75 g/mol
Exact Mass492.30
IUPAC Name2-(1-fluoroheptyl)-5-(7-octyl-9,10-dihydrophenanthren-2-yl)-1,3,4-thiadiazole
SMILESCCCCCCCCc1ccc2c(c1)CCc1cc(-c3nnc(C(F)CCCCCC)s3)ccc1-2
InChIInChI=1S/C31H41FN2S/c1-3-5-7-9-10-11-13-23-15-19-27-24(21-23)16-17-25-22-26(18-20-28(25)27)30-33-34-31(35-30)29(32)14-12-8-6-4-2/h15,18-22,29H,3-14,16-17H2,1-2H3
InChIKeyXCQLHRWSUZZCQY-UHFFFAOYSA-N
XLogP9.85
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.75
LogP ≤ 59.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-fluoroheptyl)-5-(7-octyl-9,10-dihydrophenanthren-2-yl)-1,3,4-thiadiazole?
The IUPAC name of 2-(1-fluoroheptyl)-5-(7-octyl-9,10-dihydrophenanthren-2-yl)-1,3,4-thiadiazole (CID 19760657) is 2-(1-fluoroheptyl)-5-(7-octyl-9,10-dihydrophenanthren-2-yl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-(1-fluoroheptyl)-5-(7-octyl-9,10-dihydrophenanthren-2-yl)-1,3,4-thiadiazole?
The canonical SMILES for 2-(1-fluoroheptyl)-5-(7-octyl-9,10-dihydrophenanthren-2-yl)-1,3,4-thiadiazole is CCCCCCCCc1ccc2c(c1)CCc1cc(-c3nnc(C(F)CCCCCC)s3)ccc1-2.
What is the InChIKey of 2-(1-fluoroheptyl)-5-(7-octyl-9,10-dihydrophenanthren-2-yl)-1,3,4-thiadiazole?
The InChIKey is XCQLHRWSUZZCQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41FN2S/c1-3-5-7-9-10-11-13-23-15-19-27-24(21-23)16-17-25-22-26(18-20-28(25)27)30-33-34-31(35-30)29(32)14-12-8-6-4-2/h15,18-22,29H,3-14,16-17H2,1-2H3.
What are the key properties of 2-(1-fluoroheptyl)-5-(7-octyl-9,10-dihydrophenanthren-2-yl)-1,3,4-thiadiazole?
2-(1-fluoroheptyl)-5-(7-octyl-9,10-dihydrophenanthren-2-yl)-1,3,4-thiadiazole has a molecular weight of 492.75 g/mol, XLogP of 9.85, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-fluoroheptyl)-5-(7-octyl-9,10-dihydrophenanthren-2-yl)-1,3,4-thiadiazole is sourced from PubChem (CID 19760657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).