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

C63H36F3N3O2 — CID 134295577

IUPAC2,6-bis(4-dibenzofuran-2-ylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile
SMILESCc1cc(-c2cc(-n3c4ccccc4c4c(-c5ccc6oc7ccccc7c6c5)cccc43)c(C#N)c(-n3c4ccccc4c4c(-c5ccc6oc7ccccc7c6c5)cccc43)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C63H36F3N3O2/c1-36-28-39(30-41(29-36)63(64,65)66)40-33-55(68-51-18-6-2-14-46(51)61-42(16-10-20-53(61)68)37-24-26-59-48(31-37)44-12-4-8-22-57(44)70-59)50(35-67)56(34-40)69-52-19-7-3-15-47(52)62-43(17-11-21-54(62)69)38-25-27-60-49(32-38)45-13-5-9-23-58(45)71-60/h2-34H,1H3
InChIKeyWWVYZQHGKYEVNR-UHFFFAOYSA-N
MW923.99 g/mol
LogP17.88
Rot. Bonds5

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

2,6-bis(4-dibenzofuran-2-ylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 134295577) has the molecular formula C63H36F3N3O2 and a molecular weight of 923.99 g/mol. Its IUPAC name is 2,6-bis(4-dibenzofuran-2-ylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name2,6-bis(4-dibenzofuran-2-ylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile
PubChem CID134295577
Molecular FormulaC63H36F3N3O2
Molecular Weight923.99 g/mol
Exact Mass923.28
IUPAC Name2,6-bis(4-dibenzofuran-2-ylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile
SMILESCc1cc(-c2cc(-n3c4ccccc4c4c(-c5ccc6oc7ccccc7c6c5)cccc43)c(C#N)c(-n3c4ccccc4c4c(-c5ccc6oc7ccccc7c6c5)cccc43)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C63H36F3N3O2/c1-36-28-39(30-41(29-36)63(64,65)66)40-33-55(68-51-18-6-2-14-46(51)61-42(16-10-20-53(61)68)37-24-26-59-48(31-37)44-12-4-8-22-57(44)70-59)50(35-67)56(34-40)69-52-19-7-3-15-47(52)62-43(17-11-21-54(62)69)38-25-27-60-49(32-38)45-13-5-9-23-58(45)71-60/h2-34H,1H3
InChIKeyWWVYZQHGKYEVNR-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(4-dibenzofuran-2-ylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 2,6-bis(4-dibenzofuran-2-ylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile (CID 134295577) is 2,6-bis(4-dibenzofuran-2-ylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 2,6-bis(4-dibenzofuran-2-ylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 2,6-bis(4-dibenzofuran-2-ylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile is Cc1cc(-c2cc(-n3c4ccccc4c4c(-c5ccc6oc7ccccc7c6c5)cccc43)c(C#N)c(-n3c4ccccc4c4c(-c5ccc6oc7ccccc7c6c5)cccc43)c2)cc(C(F)(F)F)c1.
What is the InChIKey of 2,6-bis(4-dibenzofuran-2-ylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is WWVYZQHGKYEVNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H36F3N3O2/c1-36-28-39(30-41(29-36)63(64,65)66)40-33-55(68-51-18-6-2-14-46(51)61-42(16-10-20-53(61)68)37-24-26-59-48(31-37)44-12-4-8-22-57(44)70-59)50(35-67)56(34-40)69-52-19-7-3-15-47(52)62-43(17-11-21-54(62)69)38-25-27-60-49(32-38)45-13-5-9-23-58(45)71-60/h2-34H,1H3.
What are the key properties of 2,6-bis(4-dibenzofuran-2-ylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile?
2,6-bis(4-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(4-dibenzofuran-2-ylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 134295577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).