[4-[4-[5-[4-(4-cyanatophenyl)phenyl]pentyl]phenyl]phenyl] cyanate

C31H26N2O2 — CID 154951702

IUPAC[4-[4-[5-[4-(4-cyanatophenyl)phenyl]pentyl]phenyl]phenyl] cyanate
SMILESN#COc1ccc(-c2ccc(CCCCCc3ccc(-c4ccc(OC#N)cc4)cc3)cc2)cc1
InChIInChI=1S/C31H26N2O2/c32-22-34-30-18-14-28(15-19-30)26-10-6-24(7-11-26)4-2-1-3-5-25-8-12-27(13-9-25)29-16-20-31(21-17-29)35-23-33/h6-21H,1-5H2
InChIKeyPQQPWVXVNJHPRE-UHFFFAOYSA-N
MW458.56 g/mol
LogP7.70
Rot. Bonds10

About [4-[4-[5-[4-(4-cyanatophenyl)phenyl]pentyl]phenyl]phenyl] cyanate

[4-[4-[5-[4-(4-cyanatophenyl)phenyl]pentyl]phenyl]phenyl] cyanate (PubChem CID 154951702) has the molecular formula C31H26N2O2 and a molecular weight of 458.56 g/mol. Its IUPAC name is [4-[4-[5-[4-(4-cyanatophenyl)phenyl]pentyl]phenyl]phenyl] cyanate.

Molecular Properties

Compound Name[4-[4-[5-[4-(4-cyanatophenyl)phenyl]pentyl]phenyl]phenyl] cyanate
PubChem CID154951702
Molecular FormulaC31H26N2O2
Molecular Weight458.56 g/mol
Exact Mass458.20
IUPAC Name[4-[4-[5-[4-(4-cyanatophenyl)phenyl]pentyl]phenyl]phenyl] cyanate
SMILESN#COc1ccc(-c2ccc(CCCCCc3ccc(-c4ccc(OC#N)cc4)cc3)cc2)cc1
InChIInChI=1S/C31H26N2O2/c32-22-34-30-18-14-28(15-19-30)26-10-6-24(7-11-26)4-2-1-3-5-25-8-12-27(13-9-25)29-16-20-31(21-17-29)35-23-33/h6-21H,1-5H2
InChIKeyPQQPWVXVNJHPRE-UHFFFAOYSA-N
XLogP7.70
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.56
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[3-(4-cyanatophenyl)propyl]phenyl] cyanate
CID 23051751
[4-(3-trichlorosilylpropyl)phenyl] cyanate
CID 22003246
[4-(3-trimethoxysilylpropyl)phenyl] cyanate
CID 15405388
[4-[3-[[3-(4-cyanatophenyl)propyl-dimethylsilyl]oxy-dimethylsilyl]propyl]phenyl] cyanate
CID 102021528
[4-(cyanomethyl)phenyl] cyanate
CID 67151191
[4-(3-methylheptyl)phenyl] cyanate
CID 146172291
[4-[4-(4-cyanatophenyl)-2-methylbutyl]phenyl] cyanate
CID 153352200
4-[4-(5-phenylpentyl)phenyl]benzonitrile
CID 101022686
[4-(2-methylprop-2-enyl)phenyl] cyanate
CID 19967623
1-octyl-4-(4-octylphenyl)benzene
CID 22766415
7-[4-(6-cyanohexyl)phenyl]heptanenitrile
CID 90482540
1,2,3,4-tetrakis(4-dodecylphenyl)-5,6-bis[4-(4-methoxyphenyl)phenyl]benzene
CID 145196769

Frequently Asked Questions

What is the IUPAC name of [4-[4-[5-[4-(4-cyanatophenyl)phenyl]pentyl]phenyl]phenyl] cyanate?
The IUPAC name of [4-[4-[5-[4-(4-cyanatophenyl)phenyl]pentyl]phenyl]phenyl] cyanate (CID 154951702) is [4-[4-[5-[4-(4-cyanatophenyl)phenyl]pentyl]phenyl]phenyl] cyanate.
What is the SMILES notation for [4-[4-[5-[4-(4-cyanatophenyl)phenyl]pentyl]phenyl]phenyl] cyanate?
The canonical SMILES for [4-[4-[5-[4-(4-cyanatophenyl)phenyl]pentyl]phenyl]phenyl] cyanate is N#COc1ccc(-c2ccc(CCCCCc3ccc(-c4ccc(OC#N)cc4)cc3)cc2)cc1.
What is the InChIKey of [4-[4-[5-[4-(4-cyanatophenyl)phenyl]pentyl]phenyl]phenyl] cyanate?
The InChIKey is PQQPWVXVNJHPRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N2O2/c32-22-34-30-18-14-28(15-19-30)26-10-6-24(7-11-26)4-2-1-3-5-25-8-12-27(13-9-25)29-16-20-31(21-17-29)35-23-33/h6-21H,1-5H2.
What are the key properties of [4-[4-[5-[4-(4-cyanatophenyl)phenyl]pentyl]phenyl]phenyl] cyanate?
[4-[4-[5-[4-(4-cyanatophenyl)phenyl]pentyl]phenyl]phenyl] cyanate has a molecular weight of 458.56 g/mol, XLogP of 7.70, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[5-[4-(4-cyanatophenyl)phenyl]pentyl]phenyl]phenyl] cyanate is sourced from PubChem (CID 154951702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).