9-[2,6-bis(2,6-diphenylpyrimidin-4-yl)-4-(trifluoromethyl)phenyl]-2,7-ditert-butylcarbazole

C59H48F3N5 — CID 156511388

IUPAC9-[2,6-bis(2,6-diphenylpyrimidin-4-yl)-4-(trifluoromethyl)phenyl]-2,7-ditert-butylcarbazole
SMILESCC(C)(C)c1ccc2c3ccc(C(C)(C)C)cc3n(-c3c(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)cc(C(F)(F)F)cc3-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)c2c1
InChIInChI=1S/C59H48F3N5/c1-57(2,3)41-27-29-44-45-30-28-42(58(4,5)6)34-53(45)67(52(44)33-41)54-46(50-35-48(37-19-11-7-12-20-37)63-55(65-50)39-23-15-9-16-24-39)31-43(59(60,61)62)32-47(54)51-36-49(38-21-13-8-14-22-38)64-56(66-51)40-25-17-10-18-26-40/h7-36H,1-6H3
InChIKeyAKAMPOSLDLACLY-UHFFFAOYSA-N
MW884.06 g/mol
LogP15.98
Rot. Bonds7

About 9-[2,6-bis(2,6-diphenylpyrimidin-4-yl)-4-(trifluoromethyl)phenyl]-2,7-ditert-butylcarbazole

9-[2,6-bis(2,6-diphenylpyrimidin-4-yl)-4-(trifluoromethyl)phenyl]-2,7-ditert-butylcarbazole (PubChem CID 156511388) has the molecular formula C59H48F3N5 and a molecular weight of 884.06 g/mol. Its IUPAC name is 9-[2,6-bis(2,6-diphenylpyrimidin-4-yl)-4-(trifluoromethyl)phenyl]-2,7-ditert-butylcarbazole.

Molecular Properties

Compound Name9-[2,6-bis(2,6-diphenylpyrimidin-4-yl)-4-(trifluoromethyl)phenyl]-2,7-ditert-butylcarbazole
PubChem CID156511388
Molecular FormulaC59H48F3N5
Molecular Weight884.06 g/mol
Exact Mass883.39
IUPAC Name9-[2,6-bis(2,6-diphenylpyrimidin-4-yl)-4-(trifluoromethyl)phenyl]-2,7-ditert-butylcarbazole
SMILESCC(C)(C)c1ccc2c3ccc(C(C)(C)C)cc3n(-c3c(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)cc(C(F)(F)F)cc3-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)c2c1
InChIInChI=1S/C59H48F3N5/c1-57(2,3)41-27-29-44-45-30-28-42(58(4,5)6)34-53(45)67(52(44)33-41)54-46(50-35-48(37-19-11-7-12-20-37)63-55(65-50)39-23-15-9-16-24-39)31-43(59(60,61)62)32-47(54)51-36-49(38-21-13-8-14-22-38)64-56(66-51)40-25-17-10-18-26-40/h7-36H,1-6H3
InChIKeyAKAMPOSLDLACLY-UHFFFAOYSA-N
XLogP15.98
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500884.06
LogP ≤ 515.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

9-[2,6-bis(2,6-diphenylpyrimidin-4-yl)-4-(trifluoromethyl)phenyl]-2-tert-butylcarbazole
CID 156511681
9-[2,6-bis(2,6-diphenylpyrimidin-4-yl)-4-(trifluoromethyl)phenyl]-2,7-bis(3,5-dimethylphenyl)carbazole
CID 156511562
9-[2,6-bis(2,6-diphenylpyrimidin-4-yl)-4-(trifluoromethyl)phenyl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole
CID 138555508
9-[2,6-bis(2,6-diphenylpyrimidin-4-yl)-4-(trifluoromethyl)phenyl]-2,7-bis(2,4-dimethylphenyl)carbazole
CID 138555519
2-[3,5-bis(trifluoromethyl)phenyl]-9-[2-(2,6-diphenylpyrimidin-4-yl)-6-(4,6-diphenylpyrimidin-2-yl)-4-(trifluoromethyl)phenyl]carbazole
CID 156511373
9-[2-(2,6-diphenylpyrimidin-4-yl)-6-(4,6-diphenylpyrimidin-2-yl)-4-(trifluoromethyl)phenyl]-2-(2,4,6-trimethylphenyl)carbazole
CID 156511377
5-[9-[2,6-bis(2,6-diphenylpyrimidin-4-yl)-4-(trifluoromethyl)phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile
CID 156511621
2-[9-[2-(2,6-diphenylpyrimidin-4-yl)-6-(4,6-diphenylpyrimidin-2-yl)-4-(trifluoromethyl)phenyl]carbazol-2-yl]benzonitrile
CID 156511664
5-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-bis[4-(trifluoromethyl)phenyl]phenyl]-7-phenylindolo[2,3-b]carbazole
CID 155447657
4-[9-[2,6-bis(2,6-diphenylpyrimidin-4-yl)-4-(trifluoromethyl)phenyl]carbazol-2-yl]benzene-1,3-dicarbonitrile
CID 156511618
9-[2-(2,6-diphenylpyrimidin-4-yl)-6-(4,6-diphenylpyrimidin-2-yl)-4-(trifluoromethyl)phenyl]-7-isocyanocarbazole-2-carbonitrile
CID 158080457
9-[2-(4-tert-butylphenyl)-6-phenyl-4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-3,6-diphenylcarbazole
CID 146281192

Frequently Asked Questions

What is the IUPAC name of 9-[2,6-bis(2,6-diphenylpyrimidin-4-yl)-4-(trifluoromethyl)phenyl]-2,7-ditert-butylcarbazole?
The IUPAC name of 9-[2,6-bis(2,6-diphenylpyrimidin-4-yl)-4-(trifluoromethyl)phenyl]-2,7-ditert-butylcarbazole (CID 156511388) is 9-[2,6-bis(2,6-diphenylpyrimidin-4-yl)-4-(trifluoromethyl)phenyl]-2,7-ditert-butylcarbazole.
What is the SMILES notation for 9-[2,6-bis(2,6-diphenylpyrimidin-4-yl)-4-(trifluoromethyl)phenyl]-2,7-ditert-butylcarbazole?
The canonical SMILES for 9-[2,6-bis(2,6-diphenylpyrimidin-4-yl)-4-(trifluoromethyl)phenyl]-2,7-ditert-butylcarbazole is CC(C)(C)c1ccc2c3ccc(C(C)(C)C)cc3n(-c3c(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)cc(C(F)(F)F)cc3-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)c2c1.
What is the InChIKey of 9-[2,6-bis(2,6-diphenylpyrimidin-4-yl)-4-(trifluoromethyl)phenyl]-2,7-ditert-butylcarbazole?
The InChIKey is AKAMPOSLDLACLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H48F3N5/c1-57(2,3)41-27-29-44-45-30-28-42(58(4,5)6)34-53(45)67(52(44)33-41)54-46(50-35-48(37-19-11-7-12-20-37)63-55(65-50)39-23-15-9-16-24-39)31-43(59(60,61)62)32-47(54)51-36-49(38-21-13-8-14-22-38)64-56(66-51)40-25-17-10-18-26-40/h7-36H,1-6H3.
What are the key properties of 9-[2,6-bis(2,6-diphenylpyrimidin-4-yl)-4-(trifluoromethyl)phenyl]-2,7-ditert-butylcarbazole?
9-[2,6-bis(2,6-diphenylpyrimidin-4-yl)-4-(trifluoromethyl)phenyl]-2,7-ditert-butylcarbazole has a molecular weight of 884.06 g/mol, XLogP of 15.98, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2,6-bis(2,6-diphenylpyrimidin-4-yl)-4-(trifluoromethyl)phenyl]-2,7-ditert-butylcarbazole is sourced from PubChem (CID 156511388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).