2-[3-benzyl-4-[1-[2-benzyl-4-[3-(3,6-ditert-butyl-9H-carbazol-1-yl)-2-hydroxyphenyl]phenoxy]propoxy]phenyl]-6-(3,6-ditert-butyl-9H-carbazol-1-yl)phenol

C81H82N2O4 — CID 176915896

IUPAC2-[3-benzyl-4-[1-[2-benzyl-4-[3-(3,6-ditert-butyl-9H-carbazol-1-yl)-2-hydroxyphenyl]phenoxy]propoxy]phenyl]-6-(3,6-ditert-butyl-9H-carbazol-1-yl)phenol
SMILESCCC(Oc1ccc(-c2cccc(-c3cc(C(C)(C)C)cc4c3[nH]c3ccc(C(C)(C)C)cc34)c2O)cc1Cc1ccccc1)Oc1ccc(-c2cccc(-c3cc(C(C)(C)C)cc4c3[nH]c3ccc(C(C)(C)C)cc34)c2O)cc1Cc1ccccc1
InChIInChI=1S/C81H82N2O4/c1-14-73(86-71-37-31-51(41-53(71)39-49-23-17-15-18-24-49)59-27-21-29-61(76(59)84)65-45-57(80(8,9)10)47-67-63-43-55(78(2,3)4)33-35-69(63)82-74(65)67)87-72-38-32-52(42-54(72)40-50-25-19-16-20-26-50)60-28-22-30-62(77(60)85)66-46-58(81(11,12)13)48-68-64-44-56(79(5,6)7)34-36-70(64)83-75(66)68/h15-38,41-48,73,82-85H,14,39-40H2,1-13H3
InChIKeyRABLYNOUCPIACU-UHFFFAOYSA-N
MW1147.56 g/mol
LogP21.60
Rot. Bonds13

About 2-[3-benzyl-4-[1-[2-benzyl-4-[3-(3,6-ditert-butyl-9H-carbazol-1-yl)-2-hydroxyphenyl]phenoxy]propoxy]phenyl]-6-(3,6-ditert-butyl-9H-carbazol-1-yl)phenol

2-[3-benzyl-4-[1-[2-benzyl-4-[3-(3,6-ditert-butyl-9H-carbazol-1-yl)-2-hydroxyphenyl]phenoxy]propoxy]phenyl]-6-(3,6-ditert-butyl-9H-carbazol-1-yl)phenol (PubChem CID 176915896) has the molecular formula C81H82N2O4 and a molecular weight of 1147.56 g/mol. Its IUPAC name is 2-[3-benzyl-4-[1-[2-benzyl-4-[3-(3,6-ditert-butyl-9H-carbazol-1-yl)-2-hydroxyphenyl]phenoxy]propoxy]phenyl]-6-(3,6-ditert-butyl-9H-carbazol-1-yl)phenol.

Molecular Properties

Compound Name2-[3-benzyl-4-[1-[2-benzyl-4-[3-(3,6-ditert-butyl-9H-carbazol-1-yl)-2-hydroxyphenyl]phenoxy]propoxy]phenyl]-6-(3,6-ditert-butyl-9H-carbazol-1-yl)phenol
PubChem CID176915896
Molecular FormulaC81H82N2O4
Molecular Weight1147.56 g/mol
Exact Mass1146.63
IUPAC Name2-[3-benzyl-4-[1-[2-benzyl-4-[3-(3,6-ditert-butyl-9H-carbazol-1-yl)-2-hydroxyphenyl]phenoxy]propoxy]phenyl]-6-(3,6-ditert-butyl-9H-carbazol-1-yl)phenol
SMILESCCC(Oc1ccc(-c2cccc(-c3cc(C(C)(C)C)cc4c3[nH]c3ccc(C(C)(C)C)cc34)c2O)cc1Cc1ccccc1)Oc1ccc(-c2cccc(-c3cc(C(C)(C)C)cc4c3[nH]c3ccc(C(C)(C)C)cc34)c2O)cc1Cc1ccccc1
InChIInChI=1S/C81H82N2O4/c1-14-73(86-71-37-31-51(41-53(71)39-49-23-17-15-18-24-49)59-27-21-29-61(76(59)84)65-45-57(80(8,9)10)47-67-63-43-55(78(2,3)4)33-35-69(63)82-74(65)67)87-72-38-32-52(42-54(72)40-50-25-19-16-20-26-50)60-28-22-30-62(77(60)85)66-46-58(81(11,12)13)48-68-64-44-56(79(5,6)7)34-36-70(64)83-75(66)68/h15-38,41-48,73,82-85H,14,39-40H2,1-13H3
InChIKeyRABLYNOUCPIACU-UHFFFAOYSA-N
XLogP21.60
TPSA90.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001147.56
LogP ≤ 521.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-[3-benzyl-4-[1-[2-benzyl-4-[3-(3,6-ditert-butyl-9H-carbazol-1-yl)-2-hydroxyphenyl]phenoxy]propoxy]phenyl]-6-(3,6-ditert-butyl-9H-carbazol-1-yl)phenol with MolForge

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Related Compounds

butane;carbanide;2-(3,6-ditert-butyl-9H-carbazol-1-yl)-6-[4-[[4-[3-(3,6-ditert-butyl-9H-carbazol-1-yl)-2-hydroxyphenyl]phenoxy]methoxy]phenyl]phenol;hafnium
CID 176899557
3,6-ditert-butyl-1-(2,5-dichloro-3-fluorophenyl)-9H-carbazole
CID 166084575
3-(3-benzyl-5-tert-butyl-2-hydroxyphenyl)-1H-pyridin-2-one
CID 44624010
2-(3,6-ditert-butyl-9H-carbazol-1-yl)-1,3-benzothiazole
CID 132916412
3-tert-butyl-6-dibenzothiophen-4-yl-9H-carbazole
CID 66800641
3,6-ditert-butyl-1-[4-[3-phenyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-propan-2-ylbenzimidazol-2-yl]-9H-carbazole
CID 140934602
6-tert-butyl-N-phenyl-N-(2-phenylphenyl)-9H-carbazol-3-amine
CID 58827483
3,6-bis(4-tert-butylphenyl)-9-[5-(4-tert-butylphenyl)-2-chloro-3-(3,6-ditert-butyl-9H-carbazol-1-yl)phenyl]carbazole
CID 166084596
2-(2-benzyl-4-methylphenoxy)propane-1,3-diol
CID 175325804
3,6-ditert-butyl-1-[1-(4-tert-butylphenyl)-4-[3-(9-phenylfluoren-9-yl)phenyl]benzimidazol-2-yl]-9H-carbazole
CID 176642568
4-(3,6-ditert-butyl-9H-carbazol-1-yl)-7-[3-(trifluoromethyl)phenyl]thieno[2,3-d]pyridazine
CID 154634203
4-benzyl-1,6-ditert-butylnaphthalene
CID 159821792

Frequently Asked Questions

What is the IUPAC name of 2-[3-benzyl-4-[1-[2-benzyl-4-[3-(3,6-ditert-butyl-9H-carbazol-1-yl)-2-hydroxyphenyl]phenoxy]propoxy]phenyl]-6-(3,6-ditert-butyl-9H-carbazol-1-yl)phenol?
The IUPAC name of 2-[3-benzyl-4-[1-[2-benzyl-4-[3-(3,6-ditert-butyl-9H-carbazol-1-yl)-2-hydroxyphenyl]phenoxy]propoxy]phenyl]-6-(3,6-ditert-butyl-9H-carbazol-1-yl)phenol (CID 176915896) is 2-[3-benzyl-4-[1-[2-benzyl-4-[3-(3,6-ditert-butyl-9H-carbazol-1-yl)-2-hydroxyphenyl]phenoxy]propoxy]phenyl]-6-(3,6-ditert-butyl-9H-carbazol-1-yl)phenol.
What is the SMILES notation for 2-[3-benzyl-4-[1-[2-benzyl-4-[3-(3,6-ditert-butyl-9H-carbazol-1-yl)-2-hydroxyphenyl]phenoxy]propoxy]phenyl]-6-(3,6-ditert-butyl-9H-carbazol-1-yl)phenol?
The canonical SMILES for 2-[3-benzyl-4-[1-[2-benzyl-4-[3-(3,6-ditert-butyl-9H-carbazol-1-yl)-2-hydroxyphenyl]phenoxy]propoxy]phenyl]-6-(3,6-ditert-butyl-9H-carbazol-1-yl)phenol is CCC(Oc1ccc(-c2cccc(-c3cc(C(C)(C)C)cc4c3[nH]c3ccc(C(C)(C)C)cc34)c2O)cc1Cc1ccccc1)Oc1ccc(-c2cccc(-c3cc(C(C)(C)C)cc4c3[nH]c3ccc(C(C)(C)C)cc34)c2O)cc1Cc1ccccc1.
What is the InChIKey of 2-[3-benzyl-4-[1-[2-benzyl-4-[3-(3,6-ditert-butyl-9H-carbazol-1-yl)-2-hydroxyphenyl]phenoxy]propoxy]phenyl]-6-(3,6-ditert-butyl-9H-carbazol-1-yl)phenol?
The InChIKey is RABLYNOUCPIACU-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H82N2O4/c1-14-73(86-71-37-31-51(41-53(71)39-49-23-17-15-18-24-49)59-27-21-29-61(76(59)84)65-45-57(80(8,9)10)47-67-63-43-55(78(2,3)4)33-35-69(63)82-74(65)67)87-72-38-32-52(42-54(72)40-50-25-19-16-20-26-50)60-28-22-30-62(77(60)85)66-46-58(81(11,12)13)48-68-64-44-56(79(5,6)7)34-36-70(64)83-75(66)68/h15-38,41-48,73,82-85H,14,39-40H2,1-13H3.
What are the key properties of 2-[3-benzyl-4-[1-[2-benzyl-4-[3-(3,6-ditert-butyl-9H-carbazol-1-yl)-2-hydroxyphenyl]phenoxy]propoxy]phenyl]-6-(3,6-ditert-butyl-9H-carbazol-1-yl)phenol?
2-[3-benzyl-4-[1-[2-benzyl-4-[3-(3,6-ditert-butyl-9H-carbazol-1-yl)-2-hydroxyphenyl]phenoxy]propoxy]phenyl]-6-(3,6-ditert-butyl-9H-carbazol-1-yl)phenol has a molecular weight of 1147.56 g/mol, XLogP of 21.60, 13 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-benzyl-4-[1-[2-benzyl-4-[3-(3,6-ditert-butyl-9H-carbazol-1-yl)-2-hydroxyphenyl]phenoxy]propoxy]phenyl]-6-(3,6-ditert-butyl-9H-carbazol-1-yl)phenol is sourced from PubChem (CID 176915896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).