[4-[2-[2-ethyl-4-[2-(6-pentoxynaphthalen-2-yl)ethynyl]phenyl]ethynyl]phenyl] thiocyanate

C34H29NOS — CID 101388812

IUPAC[4-[2-[2-ethyl-4-[2-(6-pentoxynaphthalen-2-yl)ethynyl]phenyl]ethynyl]phenyl] thiocyanate
SMILESCCCCCOc1ccc2cc(C#Cc3ccc(C#Cc4ccc(SC#N)cc4)c(CC)c3)ccc2c1
InChIInChI=1S/C34H29NOS/c1-3-5-6-21-36-33-18-17-31-23-28(11-16-32(31)24-33)8-7-27-10-15-30(29(4-2)22-27)14-9-26-12-19-34(20-13-26)37-25-35/h10-13,15-20,22-24H,3-6,21H2,1-2H3
InChIKeyIDOJVEAFCAKOCX-UHFFFAOYSA-N
MW499.68 g/mol
LogP8.34
Rot. Bonds7

About [4-[2-[2-ethyl-4-[2-(6-pentoxynaphthalen-2-yl)ethynyl]phenyl]ethynyl]phenyl] thiocyanate

[4-[2-[2-ethyl-4-[2-(6-pentoxynaphthalen-2-yl)ethynyl]phenyl]ethynyl]phenyl] thiocyanate (PubChem CID 101388812) has the molecular formula C34H29NOS and a molecular weight of 499.68 g/mol. Its IUPAC name is [4-[2-[2-ethyl-4-[2-(6-pentoxynaphthalen-2-yl)ethynyl]phenyl]ethynyl]phenyl] thiocyanate.

Molecular Properties

Compound Name[4-[2-[2-ethyl-4-[2-(6-pentoxynaphthalen-2-yl)ethynyl]phenyl]ethynyl]phenyl] thiocyanate
PubChem CID101388812
Molecular FormulaC34H29NOS
Molecular Weight499.68 g/mol
Exact Mass499.20
IUPAC Name[4-[2-[2-ethyl-4-[2-(6-pentoxynaphthalen-2-yl)ethynyl]phenyl]ethynyl]phenyl] thiocyanate
SMILESCCCCCOc1ccc2cc(C#Cc3ccc(C#Cc4ccc(SC#N)cc4)c(CC)c3)ccc2c1
InChIInChI=1S/C34H29NOS/c1-3-5-6-21-36-33-18-17-31-23-28(11-16-32(31)24-33)8-7-27-10-15-30(29(4-2)22-27)14-9-26-12-19-34(20-13-26)37-25-35/h10-13,15-20,22-24H,3-6,21H2,1-2H3
InChIKeyIDOJVEAFCAKOCX-UHFFFAOYSA-N
XLogP8.34
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.68
LogP ≤ 58.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [4-[2-[2-ethyl-4-[2-(6-pentoxynaphthalen-2-yl)ethynyl]phenyl]ethynyl]phenyl] thiocyanate with MolForge

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

Launch Full Analysis

Related Compounds

2-octoxy-6-[2-(6-octoxynaphthalen-2-yl)ethynyl]naphthalene
CID 102591581
2,6-bis[2-(4-heptoxyphenyl)ethynyl]naphthalene
CID 58721178
2-heptoxy-6-[2-(4-methoxyphenyl)ethynyl]naphthalene
CID 19912629
2,3-difluoro-6-[2-[4-[2-(2-fluoro-4-pentoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139858822
2-[2-(4-butylphenyl)ethynyl]-6-hexoxynaphthalene
CID 19912577
2-hexoxy-6-[2-(4-hexylphenyl)ethynyl]naphthalene
CID 19912559
2-heptoxy-6-[2-(4-heptylphenyl)ethynyl]naphthalene
CID 19912357
2-heptoxy-6-[2-(4-pentylphenyl)ethynyl]naphthalene
CID 19912485
2-ethoxy-6-[2-[4-(4-hexoxyphenyl)phenyl]ethynyl]naphthalene
CID 19912563
2-butoxy-6-[2-(4-heptylphenyl)ethynyl]naphthalene
CID 19912302
2-hydroxy-5-[2-(6-pentoxynaphthalen-2-yl)ethynyl]benzoic acid
CID 167443077
2-fluoro-4-[2-(4-pentoxyphenyl)ethynyl]benzonitrile
CID 139767001

Frequently Asked Questions

What is the IUPAC name of [4-[2-[2-ethyl-4-[2-(6-pentoxynaphthalen-2-yl)ethynyl]phenyl]ethynyl]phenyl] thiocyanate?
The IUPAC name of [4-[2-[2-ethyl-4-[2-(6-pentoxynaphthalen-2-yl)ethynyl]phenyl]ethynyl]phenyl] thiocyanate (CID 101388812) is [4-[2-[2-ethyl-4-[2-(6-pentoxynaphthalen-2-yl)ethynyl]phenyl]ethynyl]phenyl] thiocyanate.
What is the SMILES notation for [4-[2-[2-ethyl-4-[2-(6-pentoxynaphthalen-2-yl)ethynyl]phenyl]ethynyl]phenyl] thiocyanate?
The canonical SMILES for [4-[2-[2-ethyl-4-[2-(6-pentoxynaphthalen-2-yl)ethynyl]phenyl]ethynyl]phenyl] thiocyanate is CCCCCOc1ccc2cc(C#Cc3ccc(C#Cc4ccc(SC#N)cc4)c(CC)c3)ccc2c1.
What is the InChIKey of [4-[2-[2-ethyl-4-[2-(6-pentoxynaphthalen-2-yl)ethynyl]phenyl]ethynyl]phenyl] thiocyanate?
The InChIKey is IDOJVEAFCAKOCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29NOS/c1-3-5-6-21-36-33-18-17-31-23-28(11-16-32(31)24-33)8-7-27-10-15-30(29(4-2)22-27)14-9-26-12-19-34(20-13-26)37-25-35/h10-13,15-20,22-24H,3-6,21H2,1-2H3.
What are the key properties of [4-[2-[2-ethyl-4-[2-(6-pentoxynaphthalen-2-yl)ethynyl]phenyl]ethynyl]phenyl] thiocyanate?
[4-[2-[2-ethyl-4-[2-(6-pentoxynaphthalen-2-yl)ethynyl]phenyl]ethynyl]phenyl] thiocyanate has a molecular weight of 499.68 g/mol, XLogP of 8.34, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[2-ethyl-4-[2-(6-pentoxynaphthalen-2-yl)ethynyl]phenyl]ethynyl]phenyl] thiocyanate is sourced from PubChem (CID 101388812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).