2-ethyl-1-[2-(3-ethyl-4-isothiocyanatophenyl)ethynyl]-4-[2-[4-(4-pentylphenyl)phenyl]ethynyl]benzene

C38H35NS — CID 101366720

IUPAC2-ethyl-1-[2-(3-ethyl-4-isothiocyanatophenyl)ethynyl]-4-[2-[4-(4-pentylphenyl)phenyl]ethynyl]benzene
SMILESCCCCCc1ccc(-c2ccc(C#Cc3ccc(C#Cc4ccc(N=C=S)c(CC)c4)c(CC)c3)cc2)cc1
InChIInChI=1S/C38H35NS/c1-4-7-8-9-29-12-19-36(20-13-29)37-21-14-30(15-22-37)10-11-31-16-23-35(33(5-2)26-31)24-17-32-18-25-38(39-28-40)34(6-3)27-32/h12-16,18-23,25-27H,4-9H2,1-3H3
InChIKeyVUEXUSAGRMESCR-UHFFFAOYSA-N
MW537.77 g/mol
LogP9.74
Rot. Bonds8

About 2-ethyl-1-[2-(3-ethyl-4-isothiocyanatophenyl)ethynyl]-4-[2-[4-(4-pentylphenyl)phenyl]ethynyl]benzene

2-ethyl-1-[2-(3-ethyl-4-isothiocyanatophenyl)ethynyl]-4-[2-[4-(4-pentylphenyl)phenyl]ethynyl]benzene (PubChem CID 101366720) has the molecular formula C38H35NS and a molecular weight of 537.77 g/mol. Its IUPAC name is 2-ethyl-1-[2-(3-ethyl-4-isothiocyanatophenyl)ethynyl]-4-[2-[4-(4-pentylphenyl)phenyl]ethynyl]benzene.

Molecular Properties

Compound Name2-ethyl-1-[2-(3-ethyl-4-isothiocyanatophenyl)ethynyl]-4-[2-[4-(4-pentylphenyl)phenyl]ethynyl]benzene
PubChem CID101366720
Molecular FormulaC38H35NS
Molecular Weight537.77 g/mol
Exact Mass537.25
IUPAC Name2-ethyl-1-[2-(3-ethyl-4-isothiocyanatophenyl)ethynyl]-4-[2-[4-(4-pentylphenyl)phenyl]ethynyl]benzene
SMILESCCCCCc1ccc(-c2ccc(C#Cc3ccc(C#Cc4ccc(N=C=S)c(CC)c4)c(CC)c3)cc2)cc1
InChIInChI=1S/C38H35NS/c1-4-7-8-9-29-12-19-36(20-13-29)37-21-14-30(15-22-37)10-11-31-16-23-35(33(5-2)26-31)24-17-32-18-25-38(39-28-40)34(6-3)27-32/h12-16,18-23,25-27H,4-9H2,1-3H3
InChIKeyVUEXUSAGRMESCR-UHFFFAOYSA-N
XLogP9.74
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.77
LogP ≤ 59.74
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[2-[2-ethyl-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzonitrile
CID 101015043
4-[2-(4-butylphenyl)ethynyl]-2-ethyl-1-[2-(4-propylphenyl)ethynyl]benzene
CID 101009972
1,4-bis[2-[2,5-diethyl-4-[2-(4-octylphenyl)ethynyl]phenyl]ethynyl]-2,5-diethylbenzene
CID 101365692
2-fluoro-1-(3-fluoro-4-isothiocyanatophenyl)-4-[2-(4-pentylphenyl)ethynyl]benzene
CID 171752265
1-(4-butylphenyl)-2,3-difluoro-4-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]benzene
CID 170532827
2-fluoro-1-isothiocyanato-4-[4-(4-pentylphenyl)phenyl]benzene
CID 88868580
1,3-difluoro-2-isothiocyanato-5-[2-[2-methyl-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 102582576
1,4-bis[2-[4-[2-(4-octylphenyl)ethynyl]phenyl]ethynyl]-2,5-dipentylbenzene
CID 101400552
1-chloro-3-fluoro-2-isothiocyanato-5-[2-[4-(4-pentylphenyl)phenyl]ethynyl]benzene
CID 170414470
4-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-2-fluoro-1-isothiocyanatobenzene
CID 101361583
1-ethyl-2-fluoro-4-[2-[2-fluoro-4-[2-(4-heptylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 22112359
1-methyl-4-[2-(4-pentylphenyl)ethynyl]benzene
CID 19899706

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[2-(3-ethyl-4-isothiocyanatophenyl)ethynyl]-4-[2-[4-(4-pentylphenyl)phenyl]ethynyl]benzene?
The IUPAC name of 2-ethyl-1-[2-(3-ethyl-4-isothiocyanatophenyl)ethynyl]-4-[2-[4-(4-pentylphenyl)phenyl]ethynyl]benzene (CID 101366720) is 2-ethyl-1-[2-(3-ethyl-4-isothiocyanatophenyl)ethynyl]-4-[2-[4-(4-pentylphenyl)phenyl]ethynyl]benzene.
What is the SMILES notation for 2-ethyl-1-[2-(3-ethyl-4-isothiocyanatophenyl)ethynyl]-4-[2-[4-(4-pentylphenyl)phenyl]ethynyl]benzene?
The canonical SMILES for 2-ethyl-1-[2-(3-ethyl-4-isothiocyanatophenyl)ethynyl]-4-[2-[4-(4-pentylphenyl)phenyl]ethynyl]benzene is CCCCCc1ccc(-c2ccc(C#Cc3ccc(C#Cc4ccc(N=C=S)c(CC)c4)c(CC)c3)cc2)cc1.
What is the InChIKey of 2-ethyl-1-[2-(3-ethyl-4-isothiocyanatophenyl)ethynyl]-4-[2-[4-(4-pentylphenyl)phenyl]ethynyl]benzene?
The InChIKey is VUEXUSAGRMESCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35NS/c1-4-7-8-9-29-12-19-36(20-13-29)37-21-14-30(15-22-37)10-11-31-16-23-35(33(5-2)26-31)24-17-32-18-25-38(39-28-40)34(6-3)27-32/h12-16,18-23,25-27H,4-9H2,1-3H3.
What are the key properties of 2-ethyl-1-[2-(3-ethyl-4-isothiocyanatophenyl)ethynyl]-4-[2-[4-(4-pentylphenyl)phenyl]ethynyl]benzene?
2-ethyl-1-[2-(3-ethyl-4-isothiocyanatophenyl)ethynyl]-4-[2-[4-(4-pentylphenyl)phenyl]ethynyl]benzene has a molecular weight of 537.77 g/mol, XLogP of 9.74, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[2-(3-ethyl-4-isothiocyanatophenyl)ethynyl]-4-[2-[4-(4-pentylphenyl)phenyl]ethynyl]benzene is sourced from PubChem (CID 101366720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).