2-[3,6-bis(2,4,4-trimethylpentan-2-yl)carbazol-9-yl]-4-tert-butyl-6-(3-fluorophenyl)phenol

C44H56FNO — CID 152763535

IUPAC2-[3,6-bis(2,4,4-trimethylpentan-2-yl)carbazol-9-yl]-4-tert-butyl-6-(3-fluorophenyl)phenol
SMILESCC(C)(C)CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)CC(C)(C)C)ccc1n2-c1cc(C(C)(C)C)cc(-c2cccc(F)c2)c1O
InChIInChI=1S/C44H56FNO/c1-40(2,3)26-43(10,11)29-17-19-36-34(22-29)35-23-30(44(12,13)27-41(4,5)6)18-20-37(35)46(36)38-25-31(42(7,8)9)24-33(39(38)47)28-15-14-16-32(45)21-28/h14-25,47H,26-27H2,1-13H3
InChIKeySJJMKGMIIAWQQV-UHFFFAOYSA-N
MW633.94 g/mol
LogP13.02
Rot. Bonds6

About 2-[3,6-bis(2,4,4-trimethylpentan-2-yl)carbazol-9-yl]-4-tert-butyl-6-(3-fluorophenyl)phenol

2-[3,6-bis(2,4,4-trimethylpentan-2-yl)carbazol-9-yl]-4-tert-butyl-6-(3-fluorophenyl)phenol (PubChem CID 152763535) has the molecular formula C44H56FNO and a molecular weight of 633.94 g/mol. Its IUPAC name is 2-[3,6-bis(2,4,4-trimethylpentan-2-yl)carbazol-9-yl]-4-tert-butyl-6-(3-fluorophenyl)phenol.

Molecular Properties

Compound Name2-[3,6-bis(2,4,4-trimethylpentan-2-yl)carbazol-9-yl]-4-tert-butyl-6-(3-fluorophenyl)phenol
PubChem CID152763535
Molecular FormulaC44H56FNO
Molecular Weight633.94 g/mol
Exact Mass633.43
IUPAC Name2-[3,6-bis(2,4,4-trimethylpentan-2-yl)carbazol-9-yl]-4-tert-butyl-6-(3-fluorophenyl)phenol
SMILESCC(C)(C)CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)CC(C)(C)C)ccc1n2-c1cc(C(C)(C)C)cc(-c2cccc(F)c2)c1O
InChIInChI=1S/C44H56FNO/c1-40(2,3)26-43(10,11)29-17-19-36-34(22-29)35-23-30(44(12,13)27-41(4,5)6)18-20-37(35)46(36)38-25-31(42(7,8)9)24-33(39(38)47)28-15-14-16-32(45)21-28/h14-25,47H,26-27H2,1-13H3
InChIKeySJJMKGMIIAWQQV-UHFFFAOYSA-N
XLogP13.02
TPSA25.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.94
LogP ≤ 513.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-tert-butylphenyl)-6-(3,6-ditert-butylcarbazol-9-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 152763536
2-[3,6-bis(2,4,4-trimethylpentan-2-yl)carbazol-9-yl]-3-[3-[2-[3,6-bis(2,4,4-trimethylpentan-2-yl)carbazol-9-yl]-6-tert-butyl-4-(3-fluorophenyl)-3-hydroxyphenoxy]propoxy]-4-tert-butyl-6-(3-fluorophenyl)phenol
CID 142714849
2-(3-fluorophenyl)-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 150514619
2-(3-tert-butyl-5-chlorophenyl)-6-(3,6-ditert-butylcarbazol-9-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 152766075
2-(3,6-ditert-butylcarbazol-9-yl)-6-(3,5-dichlorophenyl)-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 152763529
carbanide;bis(2-(3,6-ditert-butylcarbazol-9-yl)-6-(3,5-dichlorophenyl)-4-(2,4,4-trimethylpentan-2-yl)phenol);titanium(2+)
CID 175172911
carbanide;2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[2-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenoxy]ethoxy]-5-fluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;zirconium(2+)
CID 140778892
2-(2,7-ditert-butylcarbazol-9-yl)-6-(5-fluoro-2-hydroxyphenyl)-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 138987021
2-benzyl-1,3-bis[4-(3,6-ditert-butylcarbazol-9-yl)-2-(3-fluorophenyl)-3-hydroxy-6-(2,4,4-trimethylpentan-2-yl)phenyl]propane-1,3-diol
CID 146266863
carbanide;2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[5-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenoxy]-3-methylpentoxy]-5-fluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;zirconium
CID 176623246
2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[2-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenoxy]ethoxy]-5-fluoro-3-methylphenyl]-4-(2-methylbutan-2-yl)phenol
CID 157203006
carbanide;[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenyl]-[3-[[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenyl]-methanidyloxonio]propyl]-methanidyloxidanium;hafnium
CID 140777343

Frequently Asked Questions

What is the IUPAC name of 2-[3,6-bis(2,4,4-trimethylpentan-2-yl)carbazol-9-yl]-4-tert-butyl-6-(3-fluorophenyl)phenol?
The IUPAC name of 2-[3,6-bis(2,4,4-trimethylpentan-2-yl)carbazol-9-yl]-4-tert-butyl-6-(3-fluorophenyl)phenol (CID 152763535) is 2-[3,6-bis(2,4,4-trimethylpentan-2-yl)carbazol-9-yl]-4-tert-butyl-6-(3-fluorophenyl)phenol.
What is the SMILES notation for 2-[3,6-bis(2,4,4-trimethylpentan-2-yl)carbazol-9-yl]-4-tert-butyl-6-(3-fluorophenyl)phenol?
The canonical SMILES for 2-[3,6-bis(2,4,4-trimethylpentan-2-yl)carbazol-9-yl]-4-tert-butyl-6-(3-fluorophenyl)phenol is CC(C)(C)CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)CC(C)(C)C)ccc1n2-c1cc(C(C)(C)C)cc(-c2cccc(F)c2)c1O.
What is the InChIKey of 2-[3,6-bis(2,4,4-trimethylpentan-2-yl)carbazol-9-yl]-4-tert-butyl-6-(3-fluorophenyl)phenol?
The InChIKey is SJJMKGMIIAWQQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H56FNO/c1-40(2,3)26-43(10,11)29-17-19-36-34(22-29)35-23-30(44(12,13)27-41(4,5)6)18-20-37(35)46(36)38-25-31(42(7,8)9)24-33(39(38)47)28-15-14-16-32(45)21-28/h14-25,47H,26-27H2,1-13H3.
What are the key properties of 2-[3,6-bis(2,4,4-trimethylpentan-2-yl)carbazol-9-yl]-4-tert-butyl-6-(3-fluorophenyl)phenol?
2-[3,6-bis(2,4,4-trimethylpentan-2-yl)carbazol-9-yl]-4-tert-butyl-6-(3-fluorophenyl)phenol has a molecular weight of 633.94 g/mol, XLogP of 13.02, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,6-bis(2,4,4-trimethylpentan-2-yl)carbazol-9-yl]-4-tert-butyl-6-(3-fluorophenyl)phenol is sourced from PubChem (CID 152763535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).