2-(2,3-difluorophenyl)-6-(3,6-diphenylcarbazol-9-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol

C44H39F2NO — CID 152763528

IUPAC2-(2,3-difluorophenyl)-6-(3,6-diphenylcarbazol-9-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol
SMILESCC(C)(C)CC(C)(C)c1cc(-c2cccc(F)c2F)c(O)c(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c1
InChIInChI=1S/C44H39F2NO/c1-43(2,3)27-44(4,5)32-25-36(33-17-12-18-37(45)41(33)46)42(48)40(26-32)47-38-21-19-30(28-13-8-6-9-14-28)23-34(38)35-24-31(20-22-39(35)47)29-15-10-7-11-16-29/h6-26,48H,27H2,1-5H3
InChIKeyVJHKTDNTROTLOD-UHFFFAOYSA-N
MW635.80 g/mol
LogP12.48
Rot. Bonds6

About 2-(2,3-difluorophenyl)-6-(3,6-diphenylcarbazol-9-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol

2-(2,3-difluorophenyl)-6-(3,6-diphenylcarbazol-9-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol (PubChem CID 152763528) has the molecular formula C44H39F2NO and a molecular weight of 635.80 g/mol. Its IUPAC name is 2-(2,3-difluorophenyl)-6-(3,6-diphenylcarbazol-9-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol.

Molecular Properties

Compound Name2-(2,3-difluorophenyl)-6-(3,6-diphenylcarbazol-9-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol
PubChem CID152763528
Molecular FormulaC44H39F2NO
Molecular Weight635.80 g/mol
Exact Mass635.30
IUPAC Name2-(2,3-difluorophenyl)-6-(3,6-diphenylcarbazol-9-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol
SMILESCC(C)(C)CC(C)(C)c1cc(-c2cccc(F)c2F)c(O)c(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c1
InChIInChI=1S/C44H39F2NO/c1-43(2,3)27-44(4,5)32-25-36(33-17-12-18-37(45)41(33)46)42(48)40(26-32)47-38-21-19-30(28-13-8-6-9-14-28)23-34(38)35-24-31(20-22-39(35)47)29-15-10-7-11-16-29/h6-26,48H,27H2,1-5H3
InChIKeyVJHKTDNTROTLOD-UHFFFAOYSA-N
XLogP12.48
TPSA25.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.80
LogP ≤ 512.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2,7-di-tert-butyl-9H-carbazol9-yl)-5'-fluoro-3'-methyl-5-(2,4,4trimethylpentan-2-yl)-[1,1'-biphenyl]2,2'-diol
CID 123572932
3-(2,7-di-tert-butyl-9H-carbazol-9-yl)5'-fluoro-5-(2,4,4-trimethylpentan-2-yl)[1,1'-biphenyl]-2,2'-diol
CID 138987021
9-Butyl-3,6-bis(4-hydroxyphenyl) carbazole
CID 70920343
Mo(NC6F5)(CHCMe2Ph)(OTTBT)(Cl)(PyrMe2)
CID 137327208
2-Carbazol-9-yl-6-[2-[3-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-4-fluorophenoxy]propoxy]-5-fluorophenyl]-4-methylphenol
CID 20749780
4-[(4-Fluorophenyl)-[9-(4-fluorophenyl)-7-[(4-fluorophenyl)-(4-hydroxy-3,5-dimethylphenyl)methyl]acridin-2-yl]methyl]-2,6-dimethylphenol
CID 22023977
2-(3,6-Ditert-butylcarbazol-9-yl)-6-[2-[3-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4,6-difluorophenoxy]propoxy]-3,5-difluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 58516562
2-[5-(2-Amino-5-carbazol-9-ylphenyl)-2,4-difluorophenyl]-4-carbazol-9-ylphenol
CID 59147031
5-(3-Carbazol-9-yl-2-fluorophenyl)-2-(2-fluoro-4-methylcyclohexa-1,5-dien-1-yl)-4-phosphanylphenol
CID 68384043
2-(9H-Carbazol-9-yl)-4-fluorophenol
CID 86710449
2-(3,6-Ditert-butylcarbazol-9-yl)-3-[3-[2-(3,6-ditert-butylcarbazol-9-yl)-4-(3-fluorophenyl)-3-hydroxy-6-(2,4,4-trimethylpentan-2-yl)phenoxy]butoxy]-6-(3-fluorophenyl)-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 87148181
2-(3,6-Ditert-butylcarbazol-9-yl)-6-[2-[3-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenoxy]butoxy]-5-fluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 87148326

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-difluorophenyl)-6-(3,6-diphenylcarbazol-9-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol?
The IUPAC name of 2-(2,3-difluorophenyl)-6-(3,6-diphenylcarbazol-9-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol (CID 152763528) is 2-(2,3-difluorophenyl)-6-(3,6-diphenylcarbazol-9-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol.
What is the SMILES notation for 2-(2,3-difluorophenyl)-6-(3,6-diphenylcarbazol-9-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol?
The canonical SMILES for 2-(2,3-difluorophenyl)-6-(3,6-diphenylcarbazol-9-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol is CC(C)(C)CC(C)(C)c1cc(-c2cccc(F)c2F)c(O)c(-n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)c1.
What is the InChIKey of 2-(2,3-difluorophenyl)-6-(3,6-diphenylcarbazol-9-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol?
The InChIKey is VJHKTDNTROTLOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H39F2NO/c1-43(2,3)27-44(4,5)32-25-36(33-17-12-18-37(45)41(33)46)42(48)40(26-32)47-38-21-19-30(28-13-8-6-9-14-28)23-34(38)35-24-31(20-22-39(35)47)29-15-10-7-11-16-29/h6-26,48H,27H2,1-5H3.
What are the key properties of 2-(2,3-difluorophenyl)-6-(3,6-diphenylcarbazol-9-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol?
2-(2,3-difluorophenyl)-6-(3,6-diphenylcarbazol-9-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol has a molecular weight of 635.80 g/mol, XLogP of 12.48, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-difluorophenyl)-6-(3,6-diphenylcarbazol-9-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol is sourced from PubChem (CID 152763528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).