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

C63H33F6N3O2 — CID 134287515

IUPAC4-[3,5-bis(trifluoromethyl)phenyl]-2,6-bis(4-dibenzofuran-2-ylcarbazol-9-yl)benzonitrile
SMILESN#Cc1c(-n2c3ccccc3c3c(-c4ccc5oc6ccccc6c5c4)cccc32)cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1-n1c2ccccc2c2c(-c3ccc4oc5ccccc5c4c3)cccc21
InChIInChI=1S/C63H33F6N3O2/c64-62(65,66)39-27-37(28-40(33-39)63(67,68)69)38-31-54(71-50-17-5-1-13-45(50)60-41(15-9-19-52(60)71)35-23-25-58-47(29-35)43-11-3-7-21-56(43)73-58)49(34-70)55(32-38)72-51-18-6-2-14-46(51)61-42(16-10-20-53(61)72)36-24-26-59-48(30-36)44-12-4-8-22-57(44)74-59/h1-33H
InChIKeyXJYLMUAUKARZHG-UHFFFAOYSA-N
MW977.96 g/mol
LogP18.59
Rot. Bonds5

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

4-[3,5-bis(trifluoromethyl)phenyl]-2,6-bis(4-dibenzofuran-2-ylcarbazol-9-yl)benzonitrile (PubChem CID 134287515) has the molecular formula C63H33F6N3O2 and a molecular weight of 977.96 g/mol. Its IUPAC name is 4-[3,5-bis(trifluoromethyl)phenyl]-2,6-bis(4-dibenzofuran-2-ylcarbazol-9-yl)benzonitrile.

Molecular Properties

Compound Name4-[3,5-bis(trifluoromethyl)phenyl]-2,6-bis(4-dibenzofuran-2-ylcarbazol-9-yl)benzonitrile
PubChem CID134287515
Molecular FormulaC63H33F6N3O2
Molecular Weight977.96 g/mol
Exact Mass977.25
IUPAC Name4-[3,5-bis(trifluoromethyl)phenyl]-2,6-bis(4-dibenzofuran-2-ylcarbazol-9-yl)benzonitrile
SMILESN#Cc1c(-n2c3ccccc3c3c(-c4ccc5oc6ccccc6c5c4)cccc32)cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1-n1c2ccccc2c2c(-c3ccc4oc5ccccc5c4c3)cccc21
InChIInChI=1S/C63H33F6N3O2/c64-62(65,66)39-27-37(28-40(33-39)63(67,68)69)38-31-54(71-50-17-5-1-13-45(50)60-41(15-9-19-52(60)71)35-23-25-58-47(29-35)43-11-3-7-21-56(43)73-58)49(34-70)55(32-38)72-51-18-6-2-14-46(51)61-42(16-10-20-53(61)72)36-24-26-59-48(30-36)44-12-4-8-22-57(44)74-59/h1-33H
InChIKeyXJYLMUAUKARZHG-UHFFFAOYSA-N
XLogP18.59
TPSA59.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500977.96
LogP ≤ 518.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3,5-bis(trifluoromethyl)phenyl]-2,6-bis(4-dibenzofuran-2-ylcarbazol-9-yl)benzonitrile?
The IUPAC name of 4-[3,5-bis(trifluoromethyl)phenyl]-2,6-bis(4-dibenzofuran-2-ylcarbazol-9-yl)benzonitrile (CID 134287515) is 4-[3,5-bis(trifluoromethyl)phenyl]-2,6-bis(4-dibenzofuran-2-ylcarbazol-9-yl)benzonitrile.
What is the SMILES notation for 4-[3,5-bis(trifluoromethyl)phenyl]-2,6-bis(4-dibenzofuran-2-ylcarbazol-9-yl)benzonitrile?
The canonical SMILES for 4-[3,5-bis(trifluoromethyl)phenyl]-2,6-bis(4-dibenzofuran-2-ylcarbazol-9-yl)benzonitrile is N#Cc1c(-n2c3ccccc3c3c(-c4ccc5oc6ccccc6c5c4)cccc32)cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1-n1c2ccccc2c2c(-c3ccc4oc5ccccc5c4c3)cccc21.
What is the InChIKey of 4-[3,5-bis(trifluoromethyl)phenyl]-2,6-bis(4-dibenzofuran-2-ylcarbazol-9-yl)benzonitrile?
The InChIKey is XJYLMUAUKARZHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H33F6N3O2/c64-62(65,66)39-27-37(28-40(33-39)63(67,68)69)38-31-54(71-50-17-5-1-13-45(50)60-41(15-9-19-52(60)71)35-23-25-58-47(29-35)43-11-3-7-21-56(43)73-58)49(34-70)55(32-38)72-51-18-6-2-14-46(51)61-42(16-10-20-53(61)72)36-24-26-59-48(30-36)44-12-4-8-22-57(44)74-59/h1-33H.
What are the key properties of 4-[3,5-bis(trifluoromethyl)phenyl]-2,6-bis(4-dibenzofuran-2-ylcarbazol-9-yl)benzonitrile?
4-[3,5-bis(trifluoromethyl)phenyl]-2,6-bis(4-dibenzofuran-2-ylcarbazol-9-yl)benzonitrile has a molecular weight of 977.96 g/mol, XLogP of 18.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-bis(trifluoromethyl)phenyl]-2,6-bis(4-dibenzofuran-2-ylcarbazol-9-yl)benzonitrile is sourced from PubChem (CID 134287515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).