2-(4-octylphenyl)-5-(4-pentylphenyl)-5H-thiadiazole

C27H38N2S — CID 54086678

IUPAC2-(4-octylphenyl)-5-(4-pentylphenyl)-5H-thiadiazole
SMILESCCCCCCCCc1ccc(N2N=CC(c3ccc(CCCCC)cc3)S2)cc1
InChIInChI=1S/C27H38N2S/c1-3-5-7-8-9-11-13-24-16-20-26(21-17-24)29-28-22-27(30-29)25-18-14-23(15-19-25)12-10-6-4-2/h14-22,27H,3-13H2,1-2H3
InChIKeyMQZGRIBEHKWHIW-UHFFFAOYSA-N
MW422.68 g/mol
LogP8.52
Rot. Bonds13

About 2-(4-octylphenyl)-5-(4-pentylphenyl)-5H-thiadiazole

2-(4-octylphenyl)-5-(4-pentylphenyl)-5H-thiadiazole (PubChem CID 54086678) has the molecular formula C27H38N2S and a molecular weight of 422.68 g/mol. Its IUPAC name is 2-(4-octylphenyl)-5-(4-pentylphenyl)-5H-thiadiazole.

Molecular Properties

Compound Name2-(4-octylphenyl)-5-(4-pentylphenyl)-5H-thiadiazole
PubChem CID54086678
Molecular FormulaC27H38N2S
Molecular Weight422.68 g/mol
Exact Mass422.28
IUPAC Name2-(4-octylphenyl)-5-(4-pentylphenyl)-5H-thiadiazole
SMILESCCCCCCCCc1ccc(N2N=CC(c3ccc(CCCCC)cc3)S2)cc1
InChIInChI=1S/C27H38N2S/c1-3-5-7-8-9-11-13-24-16-20-26(21-17-24)29-28-22-27(30-29)25-18-14-23(15-19-25)12-10-6-4-2/h14-22,27H,3-13H2,1-2H3
InChIKeyMQZGRIBEHKWHIW-UHFFFAOYSA-N
XLogP8.52
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.68
LogP ≤ 58.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(4-heptylphenyl)-2-(4-pentylphenyl)-5H-thiadiazole
CID 54482897
5-(4-butylphenyl)-2-(4-ethylcyclohexyl)-5H-thiadiazole
CID 54088591
1-butyl-4-nonylbenzene
CID 59545302
(4-decylphenyl)-trimethylsilane
CID 69331769
4-dodecylaniline;nonadecane
CID 155059812
1-N,1-N,4-N,4-N-tetrakis(4-octylphenyl)benzene-1,4-diamine
CID 59470455
4-hexadecylaniline
CID 571906
6,18-bis(4-dodecylphenyl)-6,18-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene
CID 144783614
1-ethyl-4-octacosylbenzene
CID 175218304
1-octyl-4-(4-octylphenyl)benzene
CID 22766415
bis(4-decylphenyl)diazene
CID 71359462
3,9-bis(4-octadecylphenyl)-2,4,8,10-tetraoxaspiro[5.5]undecane
CID 139895760

Frequently Asked Questions

What is the IUPAC name of 2-(4-octylphenyl)-5-(4-pentylphenyl)-5H-thiadiazole?
The IUPAC name of 2-(4-octylphenyl)-5-(4-pentylphenyl)-5H-thiadiazole (CID 54086678) is 2-(4-octylphenyl)-5-(4-pentylphenyl)-5H-thiadiazole.
What is the SMILES notation for 2-(4-octylphenyl)-5-(4-pentylphenyl)-5H-thiadiazole?
The canonical SMILES for 2-(4-octylphenyl)-5-(4-pentylphenyl)-5H-thiadiazole is CCCCCCCCc1ccc(N2N=CC(c3ccc(CCCCC)cc3)S2)cc1.
What is the InChIKey of 2-(4-octylphenyl)-5-(4-pentylphenyl)-5H-thiadiazole?
The InChIKey is MQZGRIBEHKWHIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2S/c1-3-5-7-8-9-11-13-24-16-20-26(21-17-24)29-28-22-27(30-29)25-18-14-23(15-19-25)12-10-6-4-2/h14-22,27H,3-13H2,1-2H3.
What are the key properties of 2-(4-octylphenyl)-5-(4-pentylphenyl)-5H-thiadiazole?
2-(4-octylphenyl)-5-(4-pentylphenyl)-5H-thiadiazole has a molecular weight of 422.68 g/mol, XLogP of 8.52, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-octylphenyl)-5-(4-pentylphenyl)-5H-thiadiazole is sourced from PubChem (CID 54086678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).