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

C63H33F6N3O2 — CID 134287545

IUPAC4-[3,5-bis(trifluoromethyl)phenyl]-2,6-bis(3-dibenzofuran-2-ylcarbazol-9-yl)benzonitrile
SMILESN#Cc1c(-n2c3ccccc3c3cc(-c4ccc5oc6ccccc6c5c4)ccc32)cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1-n1c2ccccc2c2cc(-c3ccc4oc5ccccc5c4c3)ccc21
InChIInChI=1S/C63H33F6N3O2/c64-62(65,66)41-25-39(26-42(33-41)63(67,68)69)40-31-56(71-52-13-5-1-9-43(52)47-27-35(17-21-54(47)71)37-19-23-60-49(29-37)45-11-3-7-15-58(45)73-60)51(34-70)57(32-40)72-53-14-6-2-10-44(53)48-28-36(18-22-55(48)72)38-20-24-61-50(30-38)46-12-4-8-16-59(46)74-61/h1-33H
InChIKeyZRCOFACCUZEYJX-UHFFFAOYSA-N
MW977.96 g/mol
LogP18.59
Rot. Bonds5

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

4-[3,5-bis(trifluoromethyl)phenyl]-2,6-bis(3-dibenzofuran-2-ylcarbazol-9-yl)benzonitrile (PubChem CID 134287545) 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(3-dibenzofuran-2-ylcarbazol-9-yl)benzonitrile.

Molecular Properties

Compound Name4-[3,5-bis(trifluoromethyl)phenyl]-2,6-bis(3-dibenzofuran-2-ylcarbazol-9-yl)benzonitrile
PubChem CID134287545
Molecular FormulaC63H33F6N3O2
Molecular Weight977.96 g/mol
Exact Mass977.25
IUPAC Name4-[3,5-bis(trifluoromethyl)phenyl]-2,6-bis(3-dibenzofuran-2-ylcarbazol-9-yl)benzonitrile
SMILESN#Cc1c(-n2c3ccccc3c3cc(-c4ccc5oc6ccccc6c5c4)ccc32)cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1-n1c2ccccc2c2cc(-c3ccc4oc5ccccc5c4c3)ccc21
InChIInChI=1S/C63H33F6N3O2/c64-62(65,66)41-25-39(26-42(33-41)63(67,68)69)40-31-56(71-52-13-5-1-9-43(52)47-27-35(17-21-54(47)71)37-19-23-60-49(29-37)45-11-3-7-15-58(45)73-60)51(34-70)57(32-40)72-53-14-6-2-10-44(53)48-28-36(18-22-55(48)72)38-20-24-61-50(30-38)46-12-4-8-16-59(46)74-61/h1-33H
InChIKeyZRCOFACCUZEYJX-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(3-dibenzofuran-2-ylcarbazol-9-yl)benzonitrile?
The IUPAC name of 4-[3,5-bis(trifluoromethyl)phenyl]-2,6-bis(3-dibenzofuran-2-ylcarbazol-9-yl)benzonitrile (CID 134287545) is 4-[3,5-bis(trifluoromethyl)phenyl]-2,6-bis(3-dibenzofuran-2-ylcarbazol-9-yl)benzonitrile.
What is the SMILES notation for 4-[3,5-bis(trifluoromethyl)phenyl]-2,6-bis(3-dibenzofuran-2-ylcarbazol-9-yl)benzonitrile?
The canonical SMILES for 4-[3,5-bis(trifluoromethyl)phenyl]-2,6-bis(3-dibenzofuran-2-ylcarbazol-9-yl)benzonitrile is N#Cc1c(-n2c3ccccc3c3cc(-c4ccc5oc6ccccc6c5c4)ccc32)cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1-n1c2ccccc2c2cc(-c3ccc4oc5ccccc5c4c3)ccc21.
What is the InChIKey of 4-[3,5-bis(trifluoromethyl)phenyl]-2,6-bis(3-dibenzofuran-2-ylcarbazol-9-yl)benzonitrile?
The InChIKey is ZRCOFACCUZEYJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H33F6N3O2/c64-62(65,66)41-25-39(26-42(33-41)63(67,68)69)40-31-56(71-52-13-5-1-9-43(52)47-27-35(17-21-54(47)71)37-19-23-60-49(29-37)45-11-3-7-15-58(45)73-60)51(34-70)57(32-40)72-53-14-6-2-10-44(53)48-28-36(18-22-55(48)72)38-20-24-61-50(30-38)46-12-4-8-16-59(46)74-61/h1-33H.
What are the key properties of 4-[3,5-bis(trifluoromethyl)phenyl]-2,6-bis(3-dibenzofuran-2-ylcarbazol-9-yl)benzonitrile?
4-[3,5-bis(trifluoromethyl)phenyl]-2,6-bis(3-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(3-dibenzofuran-2-ylcarbazol-9-yl)benzonitrile is sourced from PubChem (CID 134287545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).