1-hexyl-4-[4-[2-(4-isothiocyanatophenyl)ethyl]phenyl]benzene

C27H29NS — CID 3907791

IUPAC1-hexyl-4-[4-[2-(4-isothiocyanatophenyl)ethyl]phenyl]benzene
SMILESCCCCCCc1ccc(-c2ccc(CCc3ccc(N=C=S)cc3)cc2)cc1
InChIInChI=1S/C27H29NS/c1-2-3-4-5-6-22-9-15-25(16-10-22)26-17-11-23(12-18-26)7-8-24-13-19-27(20-14-24)28-21-29/h9-20H,2-8H2,1H3
InChIKeyKXHHFPNEPTUIEF-UHFFFAOYSA-N
MW399.60 g/mol
LogP8.00
Rot. Bonds10

About 1-hexyl-4-[4-[2-(4-isothiocyanatophenyl)ethyl]phenyl]benzene

1-hexyl-4-[4-[2-(4-isothiocyanatophenyl)ethyl]phenyl]benzene (PubChem CID 3907791) has the molecular formula C27H29NS and a molecular weight of 399.60 g/mol. Its IUPAC name is 1-hexyl-4-[4-[2-(4-isothiocyanatophenyl)ethyl]phenyl]benzene.

Molecular Properties

Compound Name1-hexyl-4-[4-[2-(4-isothiocyanatophenyl)ethyl]phenyl]benzene
PubChem CID3907791
Molecular FormulaC27H29NS
Molecular Weight399.60 g/mol
Exact Mass399.20
IUPAC Name1-hexyl-4-[4-[2-(4-isothiocyanatophenyl)ethyl]phenyl]benzene
SMILESCCCCCCc1ccc(-c2ccc(CCc3ccc(N=C=S)cc3)cc2)cc1
InChIInChI=1S/C27H29NS/c1-2-3-4-5-6-22-9-15-25(16-10-22)26-17-11-23(12-18-26)7-8-24-13-19-27(20-14-24)28-21-29/h9-20H,2-8H2,1H3
InChIKeyKXHHFPNEPTUIEF-UHFFFAOYSA-N
XLogP8.00
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.60
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-hexyl-4-[4-[2-(4-isothiocyanatophenyl)ethyl]phenyl]benzene?
The IUPAC name of 1-hexyl-4-[4-[2-(4-isothiocyanatophenyl)ethyl]phenyl]benzene (CID 3907791) is 1-hexyl-4-[4-[2-(4-isothiocyanatophenyl)ethyl]phenyl]benzene.
What is the SMILES notation for 1-hexyl-4-[4-[2-(4-isothiocyanatophenyl)ethyl]phenyl]benzene?
The canonical SMILES for 1-hexyl-4-[4-[2-(4-isothiocyanatophenyl)ethyl]phenyl]benzene is CCCCCCc1ccc(-c2ccc(CCc3ccc(N=C=S)cc3)cc2)cc1.
What is the InChIKey of 1-hexyl-4-[4-[2-(4-isothiocyanatophenyl)ethyl]phenyl]benzene?
The InChIKey is KXHHFPNEPTUIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NS/c1-2-3-4-5-6-22-9-15-25(16-10-22)26-17-11-23(12-18-26)7-8-24-13-19-27(20-14-24)28-21-29/h9-20H,2-8H2,1H3.
What are the key properties of 1-hexyl-4-[4-[2-(4-isothiocyanatophenyl)ethyl]phenyl]benzene?
1-hexyl-4-[4-[2-(4-isothiocyanatophenyl)ethyl]phenyl]benzene has a molecular weight of 399.60 g/mol, XLogP of 8.00, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-4-[4-[2-(4-isothiocyanatophenyl)ethyl]phenyl]benzene is sourced from PubChem (CID 3907791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).