2-tert-butyl-9-[3-(2-tert-butylcarbazol-9-yl)-5-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]carbazole

C42H37F3N4 — CID 59501625

IUPAC2-tert-butyl-9-[3-(2-tert-butylcarbazol-9-yl)-5-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]carbazole
SMILESCC(C)(C)c1ccc2c3ccccc3n(-c3cc(-n4cc(C(F)(F)F)cn4)cc(-n4c5ccccc5c5ccc(C(C)(C)C)cc54)c3)c2c1
InChIInChI=1S/C42H37F3N4/c1-40(2,3)26-15-17-34-32-11-7-9-13-36(32)48(38(34)19-26)30-21-29(47-25-28(24-46-47)42(43,44)45)22-31(23-30)49-37-14-10-8-12-33(37)35-18-16-27(20-39(35)49)41(4,5)6/h7-25H,1-6H3
InChIKeyTZQPHLBUAFNELH-UHFFFAOYSA-N
MW654.78 g/mol
LogP11.68
Rot. Bonds3

About 2-tert-butyl-9-[3-(2-tert-butylcarbazol-9-yl)-5-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]carbazole

2-tert-butyl-9-[3-(2-tert-butylcarbazol-9-yl)-5-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]carbazole (PubChem CID 59501625) has the molecular formula C42H37F3N4 and a molecular weight of 654.78 g/mol. Its IUPAC name is 2-tert-butyl-9-[3-(2-tert-butylcarbazol-9-yl)-5-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]carbazole.

Molecular Properties

Compound Name2-tert-butyl-9-[3-(2-tert-butylcarbazol-9-yl)-5-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]carbazole
PubChem CID59501625
Molecular FormulaC42H37F3N4
Molecular Weight654.78 g/mol
Exact Mass654.30
IUPAC Name2-tert-butyl-9-[3-(2-tert-butylcarbazol-9-yl)-5-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]carbazole
SMILESCC(C)(C)c1ccc2c3ccccc3n(-c3cc(-n4cc(C(F)(F)F)cn4)cc(-n4c5ccccc5c5ccc(C(C)(C)C)cc54)c3)c2c1
InChIInChI=1S/C42H37F3N4/c1-40(2,3)26-15-17-34-32-11-7-9-13-36(32)48(38(34)19-26)30-21-29(47-25-28(24-46-47)42(43,44)45)22-31(23-30)49-37-14-10-8-12-33(37)35-18-16-27(20-39(35)49)41(4,5)6/h7-25H,1-6H3
InChIKeyTZQPHLBUAFNELH-UHFFFAOYSA-N
XLogP11.68
TPSA27.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.78
LogP ≤ 511.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-9-[3-(2-tert-butylcarbazol-9-yl)-5-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]carbazole?
The IUPAC name of 2-tert-butyl-9-[3-(2-tert-butylcarbazol-9-yl)-5-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]carbazole (CID 59501625) is 2-tert-butyl-9-[3-(2-tert-butylcarbazol-9-yl)-5-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]carbazole.
What is the SMILES notation for 2-tert-butyl-9-[3-(2-tert-butylcarbazol-9-yl)-5-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]carbazole?
The canonical SMILES for 2-tert-butyl-9-[3-(2-tert-butylcarbazol-9-yl)-5-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]carbazole is CC(C)(C)c1ccc2c3ccccc3n(-c3cc(-n4cc(C(F)(F)F)cn4)cc(-n4c5ccccc5c5ccc(C(C)(C)C)cc54)c3)c2c1.
What is the InChIKey of 2-tert-butyl-9-[3-(2-tert-butylcarbazol-9-yl)-5-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]carbazole?
The InChIKey is TZQPHLBUAFNELH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H37F3N4/c1-40(2,3)26-15-17-34-32-11-7-9-13-36(32)48(38(34)19-26)30-21-29(47-25-28(24-46-47)42(43,44)45)22-31(23-30)49-37-14-10-8-12-33(37)35-18-16-27(20-39(35)49)41(4,5)6/h7-25H,1-6H3.
What are the key properties of 2-tert-butyl-9-[3-(2-tert-butylcarbazol-9-yl)-5-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]carbazole?
2-tert-butyl-9-[3-(2-tert-butylcarbazol-9-yl)-5-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]carbazole has a molecular weight of 654.78 g/mol, XLogP of 11.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-9-[3-(2-tert-butylcarbazol-9-yl)-5-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]carbazole is sourced from PubChem (CID 59501625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).