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

C40H47Cl2NO — CID 152763529

IUPAC2-(3,6-ditert-butylcarbazol-9-yl)-6-(3,5-dichlorophenyl)-4-(2,4,4-trimethylpentan-2-yl)phenol
SMILESCC(C)(C)CC(C)(C)c1cc(-c2cc(Cl)cc(Cl)c2)c(O)c(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1
InChIInChI=1S/C40H47Cl2NO/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
InChIKeyWTPLNIZMSCJUQB-UHFFFAOYSA-N
MW628.73 g/mol
LogP12.77
Rot. Bonds4

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

2-(3,6-ditert-butylcarbazol-9-yl)-6-(3,5-dichlorophenyl)-4-(2,4,4-trimethylpentan-2-yl)phenol (PubChem CID 152763529) has the molecular formula C40H47Cl2NO and a molecular weight of 628.73 g/mol. Its IUPAC name is 2-(3,6-ditert-butylcarbazol-9-yl)-6-(3,5-dichlorophenyl)-4-(2,4,4-trimethylpentan-2-yl)phenol.

Molecular Properties

Compound Name2-(3,6-ditert-butylcarbazol-9-yl)-6-(3,5-dichlorophenyl)-4-(2,4,4-trimethylpentan-2-yl)phenol
PubChem CID152763529
Molecular FormulaC40H47Cl2NO
Molecular Weight628.73 g/mol
Exact Mass627.30
IUPAC Name2-(3,6-ditert-butylcarbazol-9-yl)-6-(3,5-dichlorophenyl)-4-(2,4,4-trimethylpentan-2-yl)phenol
SMILESCC(C)(C)CC(C)(C)c1cc(-c2cc(Cl)cc(Cl)c2)c(O)c(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1
InChIInChI=1S/C40H47Cl2NO/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
InChIKeyWTPLNIZMSCJUQB-UHFFFAOYSA-N
XLogP12.77
TPSA25.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.73
LogP ≤ 512.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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-butyl-5-chlorophenyl)-6-(3,6-ditert-butylcarbazol-9-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 152766075
2-(3-tert-butylphenyl)-6-(3,6-ditert-butylcarbazol-9-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 152763536
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
2-[3,6-bis(2,4,4-trimethylpentan-2-yl)carbazol-9-yl]-4-tert-butyl-6-(3-fluorophenyl)phenol
CID 152763535
2-(3-chlorophenyl)-6-(3,6-ditert-butylcarbazol-9-yl)-3-(2,4,4-trimethylpentan-2-yl)phenol
CID 152763532
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-(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
2-(2,7-ditert-butylcarbazol-9-yl)-6-(5-fluoro-2-hydroxyphenyl)-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 138987021
2-[5-tert-butyl-2-[[(2S)-2-[[4-tert-butyl-2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenoxy]methyl]cyclohexyl]methoxy]phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol;carbanide;hafnium
CID 153475217
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-(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

Frequently Asked Questions

What is the IUPAC name of 2-(3,6-ditert-butylcarbazol-9-yl)-6-(3,5-dichlorophenyl)-4-(2,4,4-trimethylpentan-2-yl)phenol?
The IUPAC name of 2-(3,6-ditert-butylcarbazol-9-yl)-6-(3,5-dichlorophenyl)-4-(2,4,4-trimethylpentan-2-yl)phenol (CID 152763529) is 2-(3,6-ditert-butylcarbazol-9-yl)-6-(3,5-dichlorophenyl)-4-(2,4,4-trimethylpentan-2-yl)phenol.
What is the SMILES notation for 2-(3,6-ditert-butylcarbazol-9-yl)-6-(3,5-dichlorophenyl)-4-(2,4,4-trimethylpentan-2-yl)phenol?
The canonical SMILES for 2-(3,6-ditert-butylcarbazol-9-yl)-6-(3,5-dichlorophenyl)-4-(2,4,4-trimethylpentan-2-yl)phenol is CC(C)(C)CC(C)(C)c1cc(-c2cc(Cl)cc(Cl)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-dichlorophenyl)-4-(2,4,4-trimethylpentan-2-yl)phenol?
The InChIKey is WTPLNIZMSCJUQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47Cl2NO/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-dichlorophenyl)-4-(2,4,4-trimethylpentan-2-yl)phenol?
2-(3,6-ditert-butylcarbazol-9-yl)-6-(3,5-dichlorophenyl)-4-(2,4,4-trimethylpentan-2-yl)phenol has a molecular weight of 628.73 g/mol, XLogP of 12.77, 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-dichlorophenyl)-4-(2,4,4-trimethylpentan-2-yl)phenol is sourced from PubChem (CID 152763529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).