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

C68H30F24N4 — CID 142452271

IUPAC2-[2,5-bis[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridinyl]benzonitrile
SMILESN#Cc1ccccc1-c1cc(-n2c3ccc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)cc3c3cc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)ccc32)ncc1-n1c2ccc(-c3ccc(C(F)(F)F)cc3C(F)(F)F)cc2c2cc(-c3ccc(C(F)(F)F)cc3C(F)(F)F)ccc21
InChIInChI=1S/C68H30F24N4/c69-61(70,71)37-9-13-42(51(25-37)65(81,82)83)32-5-17-55-46(21-32)47-22-33(43-14-10-38(62(72,73)74)26-52(43)66(84,85)86)6-18-56(47)95(55)59-31-94-60(29-50(59)41-4-2-1-3-36(41)30-93)96-57-19-7-34(44-15-11-39(63(75,76)77)27-53(44)67(87,88)89)23-48(57)49-24-35(8-20-58(49)96)45-16-12-40(64(78,79)80)28-54(45)68(90,91)92/h1-29,31H
InChIKeyVZAGUFBVIQTDEQ-UHFFFAOYSA-N
MW1358.97 g/mol
LogP23.63
Rot. Bonds7

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

2-[2,5-bis[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridinyl]benzonitrile (PubChem CID 142452271) has the molecular formula C68H30F24N4 and a molecular weight of 1358.97 g/mol. Its IUPAC name is 2-[2,5-bis[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridinyl]benzonitrile.

Molecular Properties

Compound Name2-[2,5-bis[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridinyl]benzonitrile
PubChem CID142452271
Molecular FormulaC68H30F24N4
Molecular Weight1358.97 g/mol
Exact Mass1358.21
IUPAC Name2-[2,5-bis[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridinyl]benzonitrile
SMILESN#Cc1ccccc1-c1cc(-n2c3ccc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)cc3c3cc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)ccc32)ncc1-n1c2ccc(-c3ccc(C(F)(F)F)cc3C(F)(F)F)cc2c2cc(-c3ccc(C(F)(F)F)cc3C(F)(F)F)ccc21
InChIInChI=1S/C68H30F24N4/c69-61(70,71)37-9-13-42(51(25-37)65(81,82)83)32-5-17-55-46(21-32)47-22-33(43-14-10-38(62(72,73)74)26-52(43)66(84,85)86)6-18-56(47)95(55)59-31-94-60(29-50(59)41-4-2-1-3-36(41)30-93)96-57-19-7-34(44-15-11-39(63(75,76)77)27-53(44)67(87,88)89)23-48(57)49-24-35(8-20-58(49)96)45-16-12-40(64(78,79)80)28-54(45)68(90,91)92/h1-29,31H
InChIKeyVZAGUFBVIQTDEQ-UHFFFAOYSA-N
XLogP23.63
TPSA46.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001358.97
LogP ≤ 523.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2,5-bis[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridinyl]benzonitrile?
The IUPAC name of 2-[2,5-bis[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridinyl]benzonitrile (CID 142452271) is 2-[2,5-bis[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridinyl]benzonitrile.
What is the SMILES notation for 2-[2,5-bis[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridinyl]benzonitrile?
The canonical SMILES for 2-[2,5-bis[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridinyl]benzonitrile is N#Cc1ccccc1-c1cc(-n2c3ccc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)cc3c3cc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)ccc32)ncc1-n1c2ccc(-c3ccc(C(F)(F)F)cc3C(F)(F)F)cc2c2cc(-c3ccc(C(F)(F)F)cc3C(F)(F)F)ccc21.
What is the InChIKey of 2-[2,5-bis[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridinyl]benzonitrile?
The InChIKey is VZAGUFBVIQTDEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H30F24N4/c69-61(70,71)37-9-13-42(51(25-37)65(81,82)83)32-5-17-55-46(21-32)47-22-33(43-14-10-38(62(72,73)74)26-52(43)66(84,85)86)6-18-56(47)95(55)59-31-94-60(29-50(59)41-4-2-1-3-36(41)30-93)96-57-19-7-34(44-15-11-39(63(75,76)77)27-53(44)67(87,88)89)23-48(57)49-24-35(8-20-58(49)96)45-16-12-40(64(78,79)80)28-54(45)68(90,91)92/h1-29,31H.
What are the key properties of 2-[2,5-bis[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridinyl]benzonitrile?
2-[2,5-bis[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridinyl]benzonitrile has a molecular weight of 1358.97 g/mol, XLogP of 23.63, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,5-bis[3,6-bis[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridinyl]benzonitrile is sourced from PubChem (CID 142452271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).