9-ethyl-3-(trifluoromethyl)-6-[1,4,4-tris[9-ethyl-6-(trifluoromethyl)carbazol-3-yl]cyclohexyl]carbazole

C66H52F12N4 — CID 148776835

IUPAC9-ethyl-3-(trifluoromethyl)-6-[1,4,4-tris[9-ethyl-6-(trifluoromethyl)carbazol-3-yl]cyclohexyl]carbazole
SMILESCCn1c2ccc(C(F)(F)F)cc2c2cc(C3(c4ccc5c(c4)c4cc(C(F)(F)F)ccc4n5CC)CCC(c4ccc5c(c4)c4cc(C(F)(F)F)ccc4n5CC)(c4ccc5c(c4)c4cc(C(F)(F)F)ccc4n5CC)CC3)ccc21
InChIInChI=1S/C66H52F12N4/c1-5-79-53-17-9-37(29-45(53)49-33-41(63(67,68)69)13-21-57(49)79)61(38-10-18-54-46(30-38)50-34-42(64(70,71)72)14-22-58(50)80(54)6-2)25-27-62(28-26-61,39-11-19-55-47(31-39)51-35-43(65(73,74)75)15-23-59(51)81(55)7-3)40-12-20-56-48(32-40)52-36-44(66(76,77)78)16-24-60(52)82(56)8-4/h9-24,29-36H,5-8,25-28H2,1-4H3
InChIKeyOJNMXDQNYVQVHS-UHFFFAOYSA-N
MW1129.15 g/mol
LogP20.12
Rot. Bonds8

About 9-ethyl-3-(trifluoromethyl)-6-[1,4,4-tris[9-ethyl-6-(trifluoromethyl)carbazol-3-yl]cyclohexyl]carbazole

9-ethyl-3-(trifluoromethyl)-6-[1,4,4-tris[9-ethyl-6-(trifluoromethyl)carbazol-3-yl]cyclohexyl]carbazole (PubChem CID 148776835) has the molecular formula C66H52F12N4 and a molecular weight of 1129.15 g/mol. Its IUPAC name is 9-ethyl-3-(trifluoromethyl)-6-[1,4,4-tris[9-ethyl-6-(trifluoromethyl)carbazol-3-yl]cyclohexyl]carbazole.

Molecular Properties

Compound Name9-ethyl-3-(trifluoromethyl)-6-[1,4,4-tris[9-ethyl-6-(trifluoromethyl)carbazol-3-yl]cyclohexyl]carbazole
PubChem CID148776835
Molecular FormulaC66H52F12N4
Molecular Weight1129.15 g/mol
Exact Mass1128.40
IUPAC Name9-ethyl-3-(trifluoromethyl)-6-[1,4,4-tris[9-ethyl-6-(trifluoromethyl)carbazol-3-yl]cyclohexyl]carbazole
SMILESCCn1c2ccc(C(F)(F)F)cc2c2cc(C3(c4ccc5c(c4)c4cc(C(F)(F)F)ccc4n5CC)CCC(c4ccc5c(c4)c4cc(C(F)(F)F)ccc4n5CC)(c4ccc5c(c4)c4cc(C(F)(F)F)ccc4n5CC)CC3)ccc21
InChIInChI=1S/C66H52F12N4/c1-5-79-53-17-9-37(29-45(53)49-33-41(63(67,68)69)13-21-57(49)79)61(38-10-18-54-46(30-38)50-34-42(64(70,71)72)14-22-58(50)80(54)6-2)25-27-62(28-26-61,39-11-19-55-47(31-39)51-35-43(65(73,74)75)15-23-59(51)81(55)7-3)40-12-20-56-48(32-40)52-36-44(66(76,77)78)16-24-60(52)82(56)8-4/h9-24,29-36H,5-8,25-28H2,1-4H3
InChIKeyOJNMXDQNYVQVHS-UHFFFAOYSA-N
XLogP20.12
TPSA19.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001129.15
LogP ≤ 520.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-ethyl-3-(trifluoromethyl)-6-[1,4,4-tris[9-ethyl-6-(trifluoromethyl)carbazol-3-yl]cyclohexyl]carbazole?
The IUPAC name of 9-ethyl-3-(trifluoromethyl)-6-[1,4,4-tris[9-ethyl-6-(trifluoromethyl)carbazol-3-yl]cyclohexyl]carbazole (CID 148776835) is 9-ethyl-3-(trifluoromethyl)-6-[1,4,4-tris[9-ethyl-6-(trifluoromethyl)carbazol-3-yl]cyclohexyl]carbazole.
What is the SMILES notation for 9-ethyl-3-(trifluoromethyl)-6-[1,4,4-tris[9-ethyl-6-(trifluoromethyl)carbazol-3-yl]cyclohexyl]carbazole?
The canonical SMILES for 9-ethyl-3-(trifluoromethyl)-6-[1,4,4-tris[9-ethyl-6-(trifluoromethyl)carbazol-3-yl]cyclohexyl]carbazole is CCn1c2ccc(C(F)(F)F)cc2c2cc(C3(c4ccc5c(c4)c4cc(C(F)(F)F)ccc4n5CC)CCC(c4ccc5c(c4)c4cc(C(F)(F)F)ccc4n5CC)(c4ccc5c(c4)c4cc(C(F)(F)F)ccc4n5CC)CC3)ccc21.
What is the InChIKey of 9-ethyl-3-(trifluoromethyl)-6-[1,4,4-tris[9-ethyl-6-(trifluoromethyl)carbazol-3-yl]cyclohexyl]carbazole?
The InChIKey is OJNMXDQNYVQVHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H52F12N4/c1-5-79-53-17-9-37(29-45(53)49-33-41(63(67,68)69)13-21-57(49)79)61(38-10-18-54-46(30-38)50-34-42(64(70,71)72)14-22-58(50)80(54)6-2)25-27-62(28-26-61,39-11-19-55-47(31-39)51-35-43(65(73,74)75)15-23-59(51)81(55)7-3)40-12-20-56-48(32-40)52-36-44(66(76,77)78)16-24-60(52)82(56)8-4/h9-24,29-36H,5-8,25-28H2,1-4H3.
What are the key properties of 9-ethyl-3-(trifluoromethyl)-6-[1,4,4-tris[9-ethyl-6-(trifluoromethyl)carbazol-3-yl]cyclohexyl]carbazole?
9-ethyl-3-(trifluoromethyl)-6-[1,4,4-tris[9-ethyl-6-(trifluoromethyl)carbazol-3-yl]cyclohexyl]carbazole has a molecular weight of 1129.15 g/mol, XLogP of 20.12, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethyl-3-(trifluoromethyl)-6-[1,4,4-tris[9-ethyl-6-(trifluoromethyl)carbazol-3-yl]cyclohexyl]carbazole is sourced from PubChem (CID 148776835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).