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

C40H48ClNO — CID 152763532

IUPAC2-(3-chlorophenyl)-6-(3,6-ditert-butylcarbazol-9-yl)-3-(2,4,4-trimethylpentan-2-yl)phenol
SMILESCC(C)(C)CC(C)(C)c1ccc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c(O)c1-c1cccc(Cl)c1
InChIInChI=1S/C40H48ClNO/c1-37(2,3)24-40(10,11)31-17-20-34(36(43)35(31)25-13-12-14-28(41)21-25)42-32-18-15-26(38(4,5)6)22-29(32)30-23-27(39(7,8)9)16-19-33(30)42/h12-23,43H,24H2,1-11H3
InChIKeyCGQWZIPMHFIYER-UHFFFAOYSA-N
MW594.28 g/mol
LogP12.12
Rot. Bonds4

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

2-(3-chlorophenyl)-6-(3,6-ditert-butylcarbazol-9-yl)-3-(2,4,4-trimethylpentan-2-yl)phenol (PubChem CID 152763532) has the molecular formula C40H48ClNO and a molecular weight of 594.28 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-6-(3,6-ditert-butylcarbazol-9-yl)-3-(2,4,4-trimethylpentan-2-yl)phenol.

Molecular Properties

Compound Name2-(3-chlorophenyl)-6-(3,6-ditert-butylcarbazol-9-yl)-3-(2,4,4-trimethylpentan-2-yl)phenol
PubChem CID152763532
Molecular FormulaC40H48ClNO
Molecular Weight594.28 g/mol
Exact Mass593.34
IUPAC Name2-(3-chlorophenyl)-6-(3,6-ditert-butylcarbazol-9-yl)-3-(2,4,4-trimethylpentan-2-yl)phenol
SMILESCC(C)(C)CC(C)(C)c1ccc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c(O)c1-c1cccc(Cl)c1
InChIInChI=1S/C40H48ClNO/c1-37(2,3)24-40(10,11)31-17-20-34(36(43)35(31)25-13-12-14-28(41)21-25)42-32-18-15-26(38(4,5)6)22-29(32)30-23-27(39(7,8)9)16-19-33(30)42/h12-23,43H,24H2,1-11H3
InChIKeyCGQWZIPMHFIYER-UHFFFAOYSA-N
XLogP12.12
TPSA25.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.28
LogP ≤ 512.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3,6-ditert-butylcarbazol-9-yl)-6-(3,5-dichlorophenyl)-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 152763529
2-(3-tert-butyl-5-chlorophenyl)-6-(3,6-ditert-butylcarbazol-9-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 152766075
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
2-(3-tert-butylphenyl)-6-(3,6-ditert-butylcarbazol-9-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 152763536
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
2-[3,6-bis(2,4,4-trimethylpentan-2-yl)carbazol-9-yl]-4-tert-butyl-6-(3-fluorophenyl)phenol
CID 152763535
carbanide;2-[5-chloro-2-[3-[4-chloro-2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-6-methylphenoxy]propoxy]-3-methylphenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol;hafnium
CID 58516577
carbanide;[4-chloro-2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]-[3-[[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenyl]-methanidyloxonio]propyl]-methanidyloxidanium;hafnium;methane;tetrachlorohafnium
CID 161455665
2-[5-chloro-2-[3-[4-chloro-2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-methylphenyl]phenoxy]propoxy]phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-4-methylphenol
CID 166033725
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-(3,6-ditert-butylcarbazol-9-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 140936528
3,6-ditert-butyl-9-[4-(2,6-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 153459784

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-6-(3,6-ditert-butylcarbazol-9-yl)-3-(2,4,4-trimethylpentan-2-yl)phenol?
The IUPAC name of 2-(3-chlorophenyl)-6-(3,6-ditert-butylcarbazol-9-yl)-3-(2,4,4-trimethylpentan-2-yl)phenol (CID 152763532) is 2-(3-chlorophenyl)-6-(3,6-ditert-butylcarbazol-9-yl)-3-(2,4,4-trimethylpentan-2-yl)phenol.
What is the SMILES notation for 2-(3-chlorophenyl)-6-(3,6-ditert-butylcarbazol-9-yl)-3-(2,4,4-trimethylpentan-2-yl)phenol?
The canonical SMILES for 2-(3-chlorophenyl)-6-(3,6-ditert-butylcarbazol-9-yl)-3-(2,4,4-trimethylpentan-2-yl)phenol is CC(C)(C)CC(C)(C)c1ccc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c(O)c1-c1cccc(Cl)c1.
What is the InChIKey of 2-(3-chlorophenyl)-6-(3,6-ditert-butylcarbazol-9-yl)-3-(2,4,4-trimethylpentan-2-yl)phenol?
The InChIKey is CGQWZIPMHFIYER-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48ClNO/c1-37(2,3)24-40(10,11)31-17-20-34(36(43)35(31)25-13-12-14-28(41)21-25)42-32-18-15-26(38(4,5)6)22-29(32)30-23-27(39(7,8)9)16-19-33(30)42/h12-23,43H,24H2,1-11H3.
What are the key properties of 2-(3-chlorophenyl)-6-(3,6-ditert-butylcarbazol-9-yl)-3-(2,4,4-trimethylpentan-2-yl)phenol?
2-(3-chlorophenyl)-6-(3,6-ditert-butylcarbazol-9-yl)-3-(2,4,4-trimethylpentan-2-yl)phenol has a molecular weight of 594.28 g/mol, XLogP of 12.12, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-6-(3,6-ditert-butylcarbazol-9-yl)-3-(2,4,4-trimethylpentan-2-yl)phenol is sourced from PubChem (CID 152763532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).