4-[2-(4-cyanophenyl)-4,8-bis(4-dodecylphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazol-6-yl]benzonitrile

C58H66N4O2 — CID 134923955

IUPAC4-[2-(4-cyanophenyl)-4,8-bis(4-dodecylphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazol-6-yl]benzonitrile
SMILESCCCCCCCCCCCCc1ccc(-c2c3nc(-c4ccc(C#N)cc4)oc3c(-c3ccc(CCCCCCCCCCCC)cc3)c3nc(-c4ccc(C#N)cc4)oc23)cc1
InChIInChI=1S/C58H66N4O2/c1-3-5-7-9-11-13-15-17-19-21-23-43-25-33-47(34-26-43)51-53-56(64-57(61-53)49-37-29-45(41-59)30-38-49)52(54-55(51)63-58(62-54)50-39-31-46(42-60)32-40-50)48-35-27-44(28-36-48)24-22-20-18-16-14-12-10-8-6-4-2/h25-40H,3-24H2,1-2H3
InChIKeyZZCRSXHDPCOGOS-UHFFFAOYSA-N
MW851.19 g/mol
LogP17.31
Rot. Bonds26

About 4-[2-(4-cyanophenyl)-4,8-bis(4-dodecylphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazol-6-yl]benzonitrile

4-[2-(4-cyanophenyl)-4,8-bis(4-dodecylphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazol-6-yl]benzonitrile (PubChem CID 134923955) has the molecular formula C58H66N4O2 and a molecular weight of 851.19 g/mol. Its IUPAC name is 4-[2-(4-cyanophenyl)-4,8-bis(4-dodecylphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazol-6-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-(4-cyanophenyl)-4,8-bis(4-dodecylphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazol-6-yl]benzonitrile
PubChem CID134923955
Molecular FormulaC58H66N4O2
Molecular Weight851.19 g/mol
Exact Mass850.52
IUPAC Name4-[2-(4-cyanophenyl)-4,8-bis(4-dodecylphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazol-6-yl]benzonitrile
SMILESCCCCCCCCCCCCc1ccc(-c2c3nc(-c4ccc(C#N)cc4)oc3c(-c3ccc(CCCCCCCCCCCC)cc3)c3nc(-c4ccc(C#N)cc4)oc23)cc1
InChIInChI=1S/C58H66N4O2/c1-3-5-7-9-11-13-15-17-19-21-23-43-25-33-47(34-26-43)51-53-56(64-57(61-53)49-37-29-45(41-59)30-38-49)52(54-55(51)63-58(62-54)50-39-31-46(42-60)32-40-50)48-35-27-44(28-36-48)24-22-20-18-16-14-12-10-8-6-4-2/h25-40H,3-24H2,1-2H3
InChIKeyZZCRSXHDPCOGOS-UHFFFAOYSA-N
XLogP17.31
TPSA99.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.19
LogP ≤ 517.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,4,6,8-tetrakis(4-dodecylphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazole
CID 71764981
4-heptylbenzonitrile
CID 575863
4-(6-nonylnaphthalen-2-yl)benzonitrile
CID 631985
4-[2-(4-pentylphenyl)ethynyl]benzonitrile
CID 57358257
4,8-bis(4-dodecoxyphenyl)-2,6-diphenyl-[1,3]oxazolo[5,4-f][1,3]benzoxazole
CID 101247000
4-[4-(7-triethylsilylheptyl)phenyl]benzonitrile
CID 139630757
2-(4-bromophenyl)-5-(4-octylphenyl)-1,3,4-oxadiazole
CID 23522268
4-[2-(4-heptylphenyl)ethenyl]benzonitrile
CID 71383392
1-octyl-4-(4-octylphenyl)benzene
CID 22766415
4-[2-[4-(4-octoxyphenyl)phenyl]ethyl]benzonitrile
CID 71401201
2-(4-octylphenyl)pyrimidine-5-carbonitrile
CID 21388861
4-[4-(5-phenylpentyl)phenyl]benzonitrile
CID 101022686

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-cyanophenyl)-4,8-bis(4-dodecylphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazol-6-yl]benzonitrile?
The IUPAC name of 4-[2-(4-cyanophenyl)-4,8-bis(4-dodecylphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazol-6-yl]benzonitrile (CID 134923955) is 4-[2-(4-cyanophenyl)-4,8-bis(4-dodecylphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazol-6-yl]benzonitrile.
What is the SMILES notation for 4-[2-(4-cyanophenyl)-4,8-bis(4-dodecylphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazol-6-yl]benzonitrile?
The canonical SMILES for 4-[2-(4-cyanophenyl)-4,8-bis(4-dodecylphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazol-6-yl]benzonitrile is CCCCCCCCCCCCc1ccc(-c2c3nc(-c4ccc(C#N)cc4)oc3c(-c3ccc(CCCCCCCCCCCC)cc3)c3nc(-c4ccc(C#N)cc4)oc23)cc1.
What is the InChIKey of 4-[2-(4-cyanophenyl)-4,8-bis(4-dodecylphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazol-6-yl]benzonitrile?
The InChIKey is ZZCRSXHDPCOGOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H66N4O2/c1-3-5-7-9-11-13-15-17-19-21-23-43-25-33-47(34-26-43)51-53-56(64-57(61-53)49-37-29-45(41-59)30-38-49)52(54-55(51)63-58(62-54)50-39-31-46(42-60)32-40-50)48-35-27-44(28-36-48)24-22-20-18-16-14-12-10-8-6-4-2/h25-40H,3-24H2,1-2H3.
What are the key properties of 4-[2-(4-cyanophenyl)-4,8-bis(4-dodecylphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazol-6-yl]benzonitrile?
4-[2-(4-cyanophenyl)-4,8-bis(4-dodecylphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazol-6-yl]benzonitrile has a molecular weight of 851.19 g/mol, XLogP of 17.31, 26 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-cyanophenyl)-4,8-bis(4-dodecylphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazol-6-yl]benzonitrile is sourced from PubChem (CID 134923955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).