2-(2,7-ditert-butylcarbazol-9-yl)-6-(5-fluoro-2-methylsulfanylphenyl)-4-(2,4,4-trimethylpentan-2-yl)phenol

C41H50FNOS — CID 166504354

IUPAC2-(2,7-ditert-butylcarbazol-9-yl)-6-(5-fluoro-2-methylsulfanylphenyl)-4-(2,4,4-trimethylpentan-2-yl)phenol
SMILESCSc1ccc(F)cc1-c1cc(C(C)(C)CC(C)(C)C)cc(-n2c3cc(C(C)(C)C)ccc3c3ccc(C(C)(C)C)cc32)c1O
InChIInChI=1S/C41H50FNOS/c1-38(2,3)24-41(10,11)27-19-32(31-23-28(42)15-18-36(31)45-12)37(44)35(22-27)43-33-20-25(39(4,5)6)13-16-29(33)30-17-14-26(21-34(30)43)40(7,8)9/h13-23,44H,24H2,1-12H3
InChIKeyGFWLQJFNIJAKHM-UHFFFAOYSA-N
MW623.92 g/mol
LogP12.33
Rot. Bonds5

About 2-(2,7-ditert-butylcarbazol-9-yl)-6-(5-fluoro-2-methylsulfanylphenyl)-4-(2,4,4-trimethylpentan-2-yl)phenol

2-(2,7-ditert-butylcarbazol-9-yl)-6-(5-fluoro-2-methylsulfanylphenyl)-4-(2,4,4-trimethylpentan-2-yl)phenol (PubChem CID 166504354) has the molecular formula C41H50FNOS and a molecular weight of 623.92 g/mol. Its IUPAC name is 2-(2,7-ditert-butylcarbazol-9-yl)-6-(5-fluoro-2-methylsulfanylphenyl)-4-(2,4,4-trimethylpentan-2-yl)phenol.

Molecular Properties

Compound Name2-(2,7-ditert-butylcarbazol-9-yl)-6-(5-fluoro-2-methylsulfanylphenyl)-4-(2,4,4-trimethylpentan-2-yl)phenol
PubChem CID166504354
Molecular FormulaC41H50FNOS
Molecular Weight623.92 g/mol
Exact Mass623.36
IUPAC Name2-(2,7-ditert-butylcarbazol-9-yl)-6-(5-fluoro-2-methylsulfanylphenyl)-4-(2,4,4-trimethylpentan-2-yl)phenol
SMILESCSc1ccc(F)cc1-c1cc(C(C)(C)CC(C)(C)C)cc(-n2c3cc(C(C)(C)C)ccc3c3ccc(C(C)(C)C)cc32)c1O
InChIInChI=1S/C41H50FNOS/c1-38(2,3)24-41(10,11)27-19-32(31-23-28(42)15-18-36(31)45-12)37(44)35(22-27)43-33-20-25(39(4,5)6)13-16-29(33)30-17-14-26(21-34(30)43)40(7,8)9/h13-23,44H,24H2,1-12H3
InChIKeyGFWLQJFNIJAKHM-UHFFFAOYSA-N
XLogP12.33
TPSA25.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.92
LogP ≤ 512.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,7-ditert-butylcarbazol-9-yl)-6-(5-fluoro-2-methylsulfanylphenyl)-4-(2,4,4-trimethylpentan-2-yl)phenol?
The IUPAC name of 2-(2,7-ditert-butylcarbazol-9-yl)-6-(5-fluoro-2-methylsulfanylphenyl)-4-(2,4,4-trimethylpentan-2-yl)phenol (CID 166504354) is 2-(2,7-ditert-butylcarbazol-9-yl)-6-(5-fluoro-2-methylsulfanylphenyl)-4-(2,4,4-trimethylpentan-2-yl)phenol.
What is the SMILES notation for 2-(2,7-ditert-butylcarbazol-9-yl)-6-(5-fluoro-2-methylsulfanylphenyl)-4-(2,4,4-trimethylpentan-2-yl)phenol?
The canonical SMILES for 2-(2,7-ditert-butylcarbazol-9-yl)-6-(5-fluoro-2-methylsulfanylphenyl)-4-(2,4,4-trimethylpentan-2-yl)phenol is CSc1ccc(F)cc1-c1cc(C(C)(C)CC(C)(C)C)cc(-n2c3cc(C(C)(C)C)ccc3c3ccc(C(C)(C)C)cc32)c1O.
What is the InChIKey of 2-(2,7-ditert-butylcarbazol-9-yl)-6-(5-fluoro-2-methylsulfanylphenyl)-4-(2,4,4-trimethylpentan-2-yl)phenol?
The InChIKey is GFWLQJFNIJAKHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H50FNOS/c1-38(2,3)24-41(10,11)27-19-32(31-23-28(42)15-18-36(31)45-12)37(44)35(22-27)43-33-20-25(39(4,5)6)13-16-29(33)30-17-14-26(21-34(30)43)40(7,8)9/h13-23,44H,24H2,1-12H3.
What are the key properties of 2-(2,7-ditert-butylcarbazol-9-yl)-6-(5-fluoro-2-methylsulfanylphenyl)-4-(2,4,4-trimethylpentan-2-yl)phenol?
2-(2,7-ditert-butylcarbazol-9-yl)-6-(5-fluoro-2-methylsulfanylphenyl)-4-(2,4,4-trimethylpentan-2-yl)phenol has a molecular weight of 623.92 g/mol, XLogP of 12.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,7-ditert-butylcarbazol-9-yl)-6-(5-fluoro-2-methylsulfanylphenyl)-4-(2,4,4-trimethylpentan-2-yl)phenol is sourced from PubChem (CID 166504354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).