2,6-bis(3-dibenzofuran-2-ylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile

C63H36F3N3O2 — CID 134295574

IUPAC2,6-bis(3-dibenzofuran-2-ylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile
SMILESCc1cc(-c2cc(-n3c4ccccc4c4cc(-c5ccc6oc7ccccc7c6c5)ccc43)c(C#N)c(-n3c4ccccc4c4cc(-c5ccc6oc7ccccc7c6c5)ccc43)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C63H36F3N3O2/c1-36-26-41(28-43(27-36)63(64,65)66)42-33-57(68-53-14-6-2-10-44(53)48-29-37(18-22-55(48)68)39-20-24-61-50(31-39)46-12-4-8-16-59(46)70-61)52(35-67)58(34-42)69-54-15-7-3-11-45(54)49-30-38(19-23-56(49)69)40-21-25-62-51(32-40)47-13-5-9-17-60(47)71-62/h2-34H,1H3
InChIKeyPJUBSSUXEZBKED-UHFFFAOYSA-N
MW923.99 g/mol
LogP17.88
Rot. Bonds5

About 2,6-bis(3-dibenzofuran-2-ylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile

2,6-bis(3-dibenzofuran-2-ylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 134295574) has the molecular formula C63H36F3N3O2 and a molecular weight of 923.99 g/mol. Its IUPAC name is 2,6-bis(3-dibenzofuran-2-ylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name2,6-bis(3-dibenzofuran-2-ylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile
PubChem CID134295574
Molecular FormulaC63H36F3N3O2
Molecular Weight923.99 g/mol
Exact Mass923.28
IUPAC Name2,6-bis(3-dibenzofuran-2-ylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile
SMILESCc1cc(-c2cc(-n3c4ccccc4c4cc(-c5ccc6oc7ccccc7c6c5)ccc43)c(C#N)c(-n3c4ccccc4c4cc(-c5ccc6oc7ccccc7c6c5)ccc43)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C63H36F3N3O2/c1-36-26-41(28-43(27-36)63(64,65)66)42-33-57(68-53-14-6-2-10-44(53)48-29-37(18-22-55(48)68)39-20-24-61-50(31-39)46-12-4-8-16-59(46)70-61)52(35-67)58(34-42)69-54-15-7-3-11-45(54)49-30-38(19-23-56(49)69)40-21-25-62-51(32-40)47-13-5-9-17-60(47)71-62/h2-34H,1H3
InChIKeyPJUBSSUXEZBKED-UHFFFAOYSA-N
XLogP17.88
TPSA59.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500923.99
LogP ≤ 517.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis(3-dibenzofuran-2-ylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 2,6-bis(3-dibenzofuran-2-ylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile (CID 134295574) is 2,6-bis(3-dibenzofuran-2-ylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 2,6-bis(3-dibenzofuran-2-ylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 2,6-bis(3-dibenzofuran-2-ylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile is Cc1cc(-c2cc(-n3c4ccccc4c4cc(-c5ccc6oc7ccccc7c6c5)ccc43)c(C#N)c(-n3c4ccccc4c4cc(-c5ccc6oc7ccccc7c6c5)ccc43)c2)cc(C(F)(F)F)c1.
What is the InChIKey of 2,6-bis(3-dibenzofuran-2-ylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is PJUBSSUXEZBKED-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H36F3N3O2/c1-36-26-41(28-43(27-36)63(64,65)66)42-33-57(68-53-14-6-2-10-44(53)48-29-37(18-22-55(48)68)39-20-24-61-50(31-39)46-12-4-8-16-59(46)70-61)52(35-67)58(34-42)69-54-15-7-3-11-45(54)49-30-38(19-23-56(49)69)40-21-25-62-51(32-40)47-13-5-9-17-60(47)71-62/h2-34H,1H3.
What are the key properties of 2,6-bis(3-dibenzofuran-2-ylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile?
2,6-bis(3-dibenzofuran-2-ylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 923.99 g/mol, XLogP of 17.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(3-dibenzofuran-2-ylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 134295574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).