5-[2,5-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-cyanophenyl]benzene-1,3-dicarbonitrile

C55H25F12N5 — CID 149305061

IUPAC5-[2,5-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-cyanophenyl]benzene-1,3-dicarbonitrile
SMILESN#Cc1cc(C#N)cc(-c2cc(-n3c4ccccc4c4ccc(-c5cc(C(F)(F)F)cc(C(F)(F)F)c5)cc43)c(C#N)cc2-n2c3ccccc3c3ccc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc32)c1
InChIInChI=1S/C55H25F12N5/c56-52(57,58)37-16-33(17-38(23-37)53(59,60)61)31-9-11-43-41-5-1-3-7-46(41)71(49(43)20-31)48-25-45(35-14-29(26-68)13-30(15-35)27-69)51(22-36(48)28-70)72-47-8-4-2-6-42(47)44-12-10-32(21-50(44)72)34-18-39(54(62,63)64)24-40(19-34)55(65,66)67/h1-25H
InChIKeyXXMSXICKTYMTFC-UHFFFAOYSA-N
MW983.82 g/mol
LogP16.57
Rot. Bonds5

About 5-[2,5-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-cyanophenyl]benzene-1,3-dicarbonitrile

5-[2,5-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-cyanophenyl]benzene-1,3-dicarbonitrile (PubChem CID 149305061) has the molecular formula C55H25F12N5 and a molecular weight of 983.82 g/mol. Its IUPAC name is 5-[2,5-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-cyanophenyl]benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name5-[2,5-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-cyanophenyl]benzene-1,3-dicarbonitrile
PubChem CID149305061
Molecular FormulaC55H25F12N5
Molecular Weight983.82 g/mol
Exact Mass983.19
IUPAC Name5-[2,5-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-cyanophenyl]benzene-1,3-dicarbonitrile
SMILESN#Cc1cc(C#N)cc(-c2cc(-n3c4ccccc4c4ccc(-c5cc(C(F)(F)F)cc(C(F)(F)F)c5)cc43)c(C#N)cc2-n2c3ccccc3c3ccc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc32)c1
InChIInChI=1S/C55H25F12N5/c56-52(57,58)37-16-33(17-38(23-37)53(59,60)61)31-9-11-43-41-5-1-3-7-46(41)71(49(43)20-31)48-25-45(35-14-29(26-68)13-30(15-35)27-69)51(22-36(48)28-70)72-47-8-4-2-6-42(47)44-12-10-32(21-50(44)72)34-18-39(54(62,63)64)24-40(19-34)55(65,66)67/h1-25H
InChIKeyXXMSXICKTYMTFC-UHFFFAOYSA-N
XLogP16.57
TPSA81.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500983.82
LogP ≤ 516.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[9-[2-cyano-5-[3-cyano-5-(trifluoromethyl)phenyl]-4-[3-(3,5-dicyanophenyl)carbazol-9-yl]phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 137386723
4-(3-cyano-5-methylphenyl)-2,5-bis[2-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile
CID 159351324
4-[3-cyano-5-(trifluoromethyl)phenyl]-2,5-bis[2-(3-methylphenyl)carbazol-9-yl]benzonitrile
CID 155427496
5-[9-[4-[3,6-bis(3,5-dicyanophenyl)carbazol-9-yl]-5-[3,5-bis(trifluoromethyl)phenyl]-2-cyanophenyl]-6-(3,5-dicyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 134300579
2,5-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-pyridin-4-ylbenzonitrile
CID 134301885
4-[3,5-bis(trifluoromethyl)phenyl]-2,5-bis[2,7-di(carbazol-9-yl)carbazol-9-yl]benzonitrile
CID 134300622
4-[3,5-bis(trifluoromethyl)phenyl]-2,5-bis[2-(2-methylphenyl)carbazol-9-yl]benzonitrile
CID 134300544
9-[5-[3,5-bis(trifluoromethyl)phenyl]-2-cyano-4-(2,7-dicyanocarbazol-9-yl)phenyl]carbazole-2,7-dicarbonitrile
CID 134287663
2,5-bis(3-tert-butylcarbazol-9-yl)-4-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile
CID 155427652
2,6-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3-[3-cyano-5-(trifluoromethyl)phenyl]benzonitrile
CID 155427685
4-[3,5-bis(trifluoromethyl)phenyl]-3,5-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]benzonitrile
CID 134287579
4-[9-[2-cyano-5-[3-cyano-5-(trifluoromethyl)phenyl]-4-[3-(2,4-dicyanophenyl)carbazol-9-yl]phenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
CID 137386904

Frequently Asked Questions

What is the IUPAC name of 5-[2,5-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-cyanophenyl]benzene-1,3-dicarbonitrile?
The IUPAC name of 5-[2,5-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-cyanophenyl]benzene-1,3-dicarbonitrile (CID 149305061) is 5-[2,5-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-cyanophenyl]benzene-1,3-dicarbonitrile.
What is the SMILES notation for 5-[2,5-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-cyanophenyl]benzene-1,3-dicarbonitrile?
The canonical SMILES for 5-[2,5-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-cyanophenyl]benzene-1,3-dicarbonitrile is N#Cc1cc(C#N)cc(-c2cc(-n3c4ccccc4c4ccc(-c5cc(C(F)(F)F)cc(C(F)(F)F)c5)cc43)c(C#N)cc2-n2c3ccccc3c3ccc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc32)c1.
What is the InChIKey of 5-[2,5-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-cyanophenyl]benzene-1,3-dicarbonitrile?
The InChIKey is XXMSXICKTYMTFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H25F12N5/c56-52(57,58)37-16-33(17-38(23-37)53(59,60)61)31-9-11-43-41-5-1-3-7-46(41)71(49(43)20-31)48-25-45(35-14-29(26-68)13-30(15-35)27-69)51(22-36(48)28-70)72-47-8-4-2-6-42(47)44-12-10-32(21-50(44)72)34-18-39(54(62,63)64)24-40(19-34)55(65,66)67/h1-25H.
What are the key properties of 5-[2,5-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-cyanophenyl]benzene-1,3-dicarbonitrile?
5-[2,5-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-cyanophenyl]benzene-1,3-dicarbonitrile has a molecular weight of 983.82 g/mol, XLogP of 16.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,5-bis[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-4-cyanophenyl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 149305061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).