2-(3,6-ditert-butylcarbazol-9-yl)-6-(3,5-difluorophenyl)-4-(2,4,4-trimethylpentan-2-yl)phenol

C40H47F2NO — CID 141312031

IUPAC2-(3,6-ditert-butylcarbazol-9-yl)-6-(3,5-difluorophenyl)-4-(2,4,4-trimethylpentan-2-yl)phenol
SMILESCC(C)(C)CC(C)(C)c1cc(-c2cc(F)cc(F)c2)c(O)c(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1
InChIInChI=1S/C40H47F2NO/c1-37(2,3)23-40(10,11)27-20-30(24-16-28(41)22-29(42)17-24)36(44)35(21-27)43-33-14-12-25(38(4,5)6)18-31(33)32-19-26(39(7,8)9)13-15-34(32)43/h12-22,44H,23H2,1-11H3
InChIKeyHIPBAUDBBCLCQE-UHFFFAOYSA-N
MW595.82 g/mol
LogP11.74
Rot. Bonds4

About 2-(3,6-ditert-butylcarbazol-9-yl)-6-(3,5-difluorophenyl)-4-(2,4,4-trimethylpentan-2-yl)phenol

2-(3,6-ditert-butylcarbazol-9-yl)-6-(3,5-difluorophenyl)-4-(2,4,4-trimethylpentan-2-yl)phenol (PubChem CID 141312031) has the molecular formula C40H47F2NO and a molecular weight of 595.82 g/mol. Its IUPAC name is 2-(3,6-ditert-butylcarbazol-9-yl)-6-(3,5-difluorophenyl)-4-(2,4,4-trimethylpentan-2-yl)phenol.

Molecular Properties

Compound Name2-(3,6-ditert-butylcarbazol-9-yl)-6-(3,5-difluorophenyl)-4-(2,4,4-trimethylpentan-2-yl)phenol
PubChem CID141312031
Molecular FormulaC40H47F2NO
Molecular Weight595.82 g/mol
Exact Mass595.36
IUPAC Name2-(3,6-ditert-butylcarbazol-9-yl)-6-(3,5-difluorophenyl)-4-(2,4,4-trimethylpentan-2-yl)phenol
SMILESCC(C)(C)CC(C)(C)c1cc(-c2cc(F)cc(F)c2)c(O)c(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1
InChIInChI=1S/C40H47F2NO/c1-37(2,3)23-40(10,11)27-20-30(24-16-28(41)22-29(42)17-24)36(44)35(21-27)43-33-14-12-25(38(4,5)6)18-31(33)32-19-26(39(7,8)9)13-15-34(32)43/h12-22,44H,23H2,1-11H3
InChIKeyHIPBAUDBBCLCQE-UHFFFAOYSA-N
XLogP11.74
TPSA25.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.82
LogP ≤ 511.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3,6-ditert-butylcarbazol-9-yl)-6-(3,5-difluorophenyl)-4-(2,4,4-trimethylpentan-2-yl)phenol?
The IUPAC name of 2-(3,6-ditert-butylcarbazol-9-yl)-6-(3,5-difluorophenyl)-4-(2,4,4-trimethylpentan-2-yl)phenol (CID 141312031) is 2-(3,6-ditert-butylcarbazol-9-yl)-6-(3,5-difluorophenyl)-4-(2,4,4-trimethylpentan-2-yl)phenol.
What is the SMILES notation for 2-(3,6-ditert-butylcarbazol-9-yl)-6-(3,5-difluorophenyl)-4-(2,4,4-trimethylpentan-2-yl)phenol?
The canonical SMILES for 2-(3,6-ditert-butylcarbazol-9-yl)-6-(3,5-difluorophenyl)-4-(2,4,4-trimethylpentan-2-yl)phenol is CC(C)(C)CC(C)(C)c1cc(-c2cc(F)cc(F)c2)c(O)c(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1.
What is the InChIKey of 2-(3,6-ditert-butylcarbazol-9-yl)-6-(3,5-difluorophenyl)-4-(2,4,4-trimethylpentan-2-yl)phenol?
The InChIKey is HIPBAUDBBCLCQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47F2NO/c1-37(2,3)23-40(10,11)27-20-30(24-16-28(41)22-29(42)17-24)36(44)35(21-27)43-33-14-12-25(38(4,5)6)18-31(33)32-19-26(39(7,8)9)13-15-34(32)43/h12-22,44H,23H2,1-11H3.
What are the key properties of 2-(3,6-ditert-butylcarbazol-9-yl)-6-(3,5-difluorophenyl)-4-(2,4,4-trimethylpentan-2-yl)phenol?
2-(3,6-ditert-butylcarbazol-9-yl)-6-(3,5-difluorophenyl)-4-(2,4,4-trimethylpentan-2-yl)phenol has a molecular weight of 595.82 g/mol, XLogP of 11.74, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,6-ditert-butylcarbazol-9-yl)-6-(3,5-difluorophenyl)-4-(2,4,4-trimethylpentan-2-yl)phenol is sourced from PubChem (CID 141312031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).