3-[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-5-[2-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridin-4-ylbenzonitrile

C52H29F9N4 — CID 134296252

IUPAC3-[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-5-[2-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridin-4-ylbenzonitrile
SMILESCc1ccc(-c2ccc3c4ccccc4n(-c4cc(C#N)cc(-n5c6ccccc6c6ccc(-c7ccc(C(F)(F)F)cc7C(F)(F)F)cc65)c4-c4ccncc4)c3c2)c(C(F)(F)F)c1
InChIInChI=1S/C52H29F9N4/c1-29-10-14-35(41(22-29)51(56,57)58)32-11-15-39-37-6-2-4-8-43(37)64(45(39)25-32)47-23-30(28-62)24-48(49(47)31-18-20-63-21-19-31)65-44-9-5-3-7-38(44)40-16-12-33(26-46(40)65)36-17-13-34(50(53,54)55)27-42(36)52(59,60)61/h2-27H,1H3
InChIKeyCINQKUMFBADGEJ-UHFFFAOYSA-N
MW880.81 g/mol
LogP15.51
Rot. Bonds5

About 3-[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-5-[2-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridin-4-ylbenzonitrile

3-[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-5-[2-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridin-4-ylbenzonitrile (PubChem CID 134296252) has the molecular formula C52H29F9N4 and a molecular weight of 880.81 g/mol. Its IUPAC name is 3-[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-5-[2-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridin-4-ylbenzonitrile.

Molecular Properties

Compound Name3-[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-5-[2-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridin-4-ylbenzonitrile
PubChem CID134296252
Molecular FormulaC52H29F9N4
Molecular Weight880.81 g/mol
Exact Mass880.22
IUPAC Name3-[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-5-[2-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridin-4-ylbenzonitrile
SMILESCc1ccc(-c2ccc3c4ccccc4n(-c4cc(C#N)cc(-n5c6ccccc6c6ccc(-c7ccc(C(F)(F)F)cc7C(F)(F)F)cc65)c4-c4ccncc4)c3c2)c(C(F)(F)F)c1
InChIInChI=1S/C52H29F9N4/c1-29-10-14-35(41(22-29)51(56,57)58)32-11-15-39-37-6-2-4-8-43(37)64(45(39)25-32)47-23-30(28-62)24-48(49(47)31-18-20-63-21-19-31)65-44-9-5-3-7-38(44)40-16-12-33(26-46(40)65)36-17-13-34(50(53,54)55)27-42(36)52(59,60)61/h2-27H,1H3
InChIKeyCINQKUMFBADGEJ-UHFFFAOYSA-N
XLogP15.51
TPSA46.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500880.81
LogP ≤ 515.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-5-[2-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridin-4-ylbenzonitrile?
The IUPAC name of 3-[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-5-[2-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridin-4-ylbenzonitrile (CID 134296252) is 3-[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-5-[2-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridin-4-ylbenzonitrile.
What is the SMILES notation for 3-[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-5-[2-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridin-4-ylbenzonitrile?
The canonical SMILES for 3-[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-5-[2-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridin-4-ylbenzonitrile is Cc1ccc(-c2ccc3c4ccccc4n(-c4cc(C#N)cc(-n5c6ccccc6c6ccc(-c7ccc(C(F)(F)F)cc7C(F)(F)F)cc65)c4-c4ccncc4)c3c2)c(C(F)(F)F)c1.
What is the InChIKey of 3-[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-5-[2-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridin-4-ylbenzonitrile?
The InChIKey is CINQKUMFBADGEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H29F9N4/c1-29-10-14-35(41(22-29)51(56,57)58)32-11-15-39-37-6-2-4-8-43(37)64(45(39)25-32)47-23-30(28-62)24-48(49(47)31-18-20-63-21-19-31)65-44-9-5-3-7-38(44)40-16-12-33(26-46(40)65)36-17-13-34(50(53,54)55)27-42(36)52(59,60)61/h2-27H,1H3.
What are the key properties of 3-[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-5-[2-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridin-4-ylbenzonitrile?
3-[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-5-[2-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridin-4-ylbenzonitrile has a molecular weight of 880.81 g/mol, XLogP of 15.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2,4-bis(trifluoromethyl)phenyl]carbazol-9-yl]-5-[2-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridin-4-ylbenzonitrile is sourced from PubChem (CID 134296252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).