2-[3-tert-butyl-5-(3,6-ditert-butylcarbazol-9-yl)phenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol

C44H57NO — CID 150565958

IUPAC2-[3-tert-butyl-5-(3,6-ditert-butylcarbazol-9-yl)phenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol
SMILESCC(C)(C)CC(C)(C)c1ccc(O)c(-c2cc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)cc(C(C)(C)C)c2)c1
InChIInChI=1S/C44H57NO/c1-40(2,3)27-44(13,14)31-17-20-39(46)34(26-31)28-21-32(43(10,11)12)23-33(22-28)45-37-18-15-29(41(4,5)6)24-35(37)36-25-30(42(7,8)9)16-19-38(36)45/h15-26,46H,27H2,1-14H3
InChIKeyIKVIDIWGXLAALN-UHFFFAOYSA-N
MW615.95 g/mol
LogP12.76
Rot. Bonds4

About 2-[3-tert-butyl-5-(3,6-ditert-butylcarbazol-9-yl)phenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol

2-[3-tert-butyl-5-(3,6-ditert-butylcarbazol-9-yl)phenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol (PubChem CID 150565958) has the molecular formula C44H57NO and a molecular weight of 615.95 g/mol. Its IUPAC name is 2-[3-tert-butyl-5-(3,6-ditert-butylcarbazol-9-yl)phenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol.

Molecular Properties

Compound Name2-[3-tert-butyl-5-(3,6-ditert-butylcarbazol-9-yl)phenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol
PubChem CID150565958
Molecular FormulaC44H57NO
Molecular Weight615.95 g/mol
Exact Mass615.44
IUPAC Name2-[3-tert-butyl-5-(3,6-ditert-butylcarbazol-9-yl)phenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol
SMILESCC(C)(C)CC(C)(C)c1ccc(O)c(-c2cc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)cc(C(C)(C)C)c2)c1
InChIInChI=1S/C44H57NO/c1-40(2,3)27-44(13,14)31-17-20-39(46)34(26-31)28-21-32(43(10,11)12)23-33(22-28)45-37-18-15-29(41(4,5)6)24-35(37)36-25-30(42(7,8)9)16-19-38(36)45/h15-26,46H,27H2,1-14H3
InChIKeyIKVIDIWGXLAALN-UHFFFAOYSA-N
XLogP12.76
TPSA25.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.95
LogP ≤ 512.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-tert-butylphenyl)-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 159896343
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
2-(3,6-ditert-butylcarbazol-9-yl)-6-(3,5-dichlorophenyl)-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 152763529
2-[2-hydroxy-3-[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-5-(2,4,4-trimethylpentan-2-yl)phenyl]-6-[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 102323518
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-[3,6-bis(2,4,4-trimethylpentan-2-yl)carbazol-9-yl]-4-tert-butyl-6-(3-fluorophenyl)phenol
CID 152763535
2-[2-(2,7-ditert-butylcarbazol-9-yl)-3,5-difluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 175749176
2-(3-fluorophenyl)-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 150514619
3,6-ditert-butyl-9-[3-(3,6-ditert-butylcarbazol-9-yl)-5-iodophenyl]carbazole
CID 167114372
2-phenyl-4-(2,4,4-trimethylpentan-2-yl)phenol;2H-triazole
CID 155126723
2-(2,7-ditert-butylcarbazol-9-yl)-6-(5-fluoro-2-hydroxyphenyl)-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 138987021

Frequently Asked Questions

What is the IUPAC name of 2-[3-tert-butyl-5-(3,6-ditert-butylcarbazol-9-yl)phenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol?
The IUPAC name of 2-[3-tert-butyl-5-(3,6-ditert-butylcarbazol-9-yl)phenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol (CID 150565958) is 2-[3-tert-butyl-5-(3,6-ditert-butylcarbazol-9-yl)phenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol.
What is the SMILES notation for 2-[3-tert-butyl-5-(3,6-ditert-butylcarbazol-9-yl)phenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol?
The canonical SMILES for 2-[3-tert-butyl-5-(3,6-ditert-butylcarbazol-9-yl)phenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol is CC(C)(C)CC(C)(C)c1ccc(O)c(-c2cc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)cc(C(C)(C)C)c2)c1.
What is the InChIKey of 2-[3-tert-butyl-5-(3,6-ditert-butylcarbazol-9-yl)phenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol?
The InChIKey is IKVIDIWGXLAALN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H57NO/c1-40(2,3)27-44(13,14)31-17-20-39(46)34(26-31)28-21-32(43(10,11)12)23-33(22-28)45-37-18-15-29(41(4,5)6)24-35(37)36-25-30(42(7,8)9)16-19-38(36)45/h15-26,46H,27H2,1-14H3.
What are the key properties of 2-[3-tert-butyl-5-(3,6-ditert-butylcarbazol-9-yl)phenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol?
2-[3-tert-butyl-5-(3,6-ditert-butylcarbazol-9-yl)phenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol has a molecular weight of 615.95 g/mol, XLogP of 12.76, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-tert-butyl-5-(3,6-ditert-butylcarbazol-9-yl)phenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol is sourced from PubChem (CID 150565958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).