2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[3-[6-(3,6-ditert-butylcarbazol-9-yl)-1-hydroxy-2-[3-methyl-5-(trifluoromethyl)phenyl]-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,4-dien-1-yl]oxypropoxy]-3-methyl-5-(trifluoromethyl)phenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol

C87H106F6N2O4 — CID 87411630

IUPAC2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[3-[6-(3,6-ditert-butylcarbazol-9-yl)-1-hydroxy-2-[3-methyl-5-(trifluoromethyl)phenyl]-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,4-dien-1-yl]oxypropoxy]-3-methyl-5-(trifluoromethyl)phenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol
SMILESCc1cc(C2=CC(C(C)(C)CC(C)(C)C)=CC(n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)C2(O)OCCCOc2c(C)cc(C(F)(F)F)cc2-c2cc(C(C)(C)CC(C)(C)C)cc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)c2O)cc(C(F)(F)F)c1
InChIInChI=1S/C87H106F6N2O4/c1-51-36-53(39-60(37-51)86(88,89)90)68-46-59(84(23,24)50-78(6,7)8)48-74(95-71-32-28-56(81(15,16)17)42-64(71)65-43-57(82(18,19)20)29-33-72(65)95)85(68,97)99-35-25-34-98-76-52(2)38-61(87(91,92)93)45-67(76)66-44-58(83(21,22)49-77(3,4)5)47-73(75(66)96)94-69-30-26-54(79(9,10)11)40-62(69)63-41-55(80(12,13)14)27-31-70(63)94/h26-33,36-48,74,96-97H,25,34-35,49-50H2,1-24H3
InChIKeyDXTSOKMMCFCQEB-UHFFFAOYSA-N
MW1357.80 g/mol
LogP25.02
Rot. Bonds14

About 2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[3-[6-(3,6-ditert-butylcarbazol-9-yl)-1-hydroxy-2-[3-methyl-5-(trifluoromethyl)phenyl]-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,4-dien-1-yl]oxypropoxy]-3-methyl-5-(trifluoromethyl)phenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol

2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[3-[6-(3,6-ditert-butylcarbazol-9-yl)-1-hydroxy-2-[3-methyl-5-(trifluoromethyl)phenyl]-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,4-dien-1-yl]oxypropoxy]-3-methyl-5-(trifluoromethyl)phenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol (PubChem CID 87411630) has the molecular formula C87H106F6N2O4 and a molecular weight of 1357.80 g/mol. Its IUPAC name is 2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[3-[6-(3,6-ditert-butylcarbazol-9-yl)-1-hydroxy-2-[3-methyl-5-(trifluoromethyl)phenyl]-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,4-dien-1-yl]oxypropoxy]-3-methyl-5-(trifluoromethyl)phenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol.

Molecular Properties

Compound Name2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[3-[6-(3,6-ditert-butylcarbazol-9-yl)-1-hydroxy-2-[3-methyl-5-(trifluoromethyl)phenyl]-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,4-dien-1-yl]oxypropoxy]-3-methyl-5-(trifluoromethyl)phenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol
PubChem CID87411630
Molecular FormulaC87H106F6N2O4
Molecular Weight1357.80 g/mol
Exact Mass1356.81
IUPAC Name2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[3-[6-(3,6-ditert-butylcarbazol-9-yl)-1-hydroxy-2-[3-methyl-5-(trifluoromethyl)phenyl]-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,4-dien-1-yl]oxypropoxy]-3-methyl-5-(trifluoromethyl)phenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol
SMILESCc1cc(C2=CC(C(C)(C)CC(C)(C)C)=CC(n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)C2(O)OCCCOc2c(C)cc(C(F)(F)F)cc2-c2cc(C(C)(C)CC(C)(C)C)cc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)c2O)cc(C(F)(F)F)c1
InChIInChI=1S/C87H106F6N2O4/c1-51-36-53(39-60(37-51)86(88,89)90)68-46-59(84(23,24)50-78(6,7)8)48-74(95-71-32-28-56(81(15,16)17)42-64(71)65-43-57(82(18,19)20)29-33-72(65)95)85(68,97)99-35-25-34-98-76-52(2)38-61(87(91,92)93)45-67(76)66-44-58(83(21,22)49-77(3,4)5)47-73(75(66)96)94-69-30-26-54(79(9,10)11)40-62(69)63-41-55(80(12,13)14)27-31-70(63)94/h26-33,36-48,74,96-97H,25,34-35,49-50H2,1-24H3
InChIKeyDXTSOKMMCFCQEB-UHFFFAOYSA-N
XLogP25.02
TPSA68.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms99
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001357.80
LogP ≤ 525.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[3-[6-(3,6-ditert-butylcarbazol-9-yl)-1-hydroxy-2-[3-methyl-5-(trifluoromethyl)phenyl]-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,4-dien-1-yl]oxypropoxy]-3-methyl-5-(trifluoromethyl)phenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol?
The IUPAC name of 2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[3-[6-(3,6-ditert-butylcarbazol-9-yl)-1-hydroxy-2-[3-methyl-5-(trifluoromethyl)phenyl]-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,4-dien-1-yl]oxypropoxy]-3-methyl-5-(trifluoromethyl)phenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol (CID 87411630) is 2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[3-[6-(3,6-ditert-butylcarbazol-9-yl)-1-hydroxy-2-[3-methyl-5-(trifluoromethyl)phenyl]-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,4-dien-1-yl]oxypropoxy]-3-methyl-5-(trifluoromethyl)phenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol.
What is the SMILES notation for 2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[3-[6-(3,6-ditert-butylcarbazol-9-yl)-1-hydroxy-2-[3-methyl-5-(trifluoromethyl)phenyl]-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,4-dien-1-yl]oxypropoxy]-3-methyl-5-(trifluoromethyl)phenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol?
The canonical SMILES for 2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[3-[6-(3,6-ditert-butylcarbazol-9-yl)-1-hydroxy-2-[3-methyl-5-(trifluoromethyl)phenyl]-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,4-dien-1-yl]oxypropoxy]-3-methyl-5-(trifluoromethyl)phenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol is Cc1cc(C2=CC(C(C)(C)CC(C)(C)C)=CC(n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)C2(O)OCCCOc2c(C)cc(C(F)(F)F)cc2-c2cc(C(C)(C)CC(C)(C)C)cc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)c2O)cc(C(F)(F)F)c1.
What is the InChIKey of 2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[3-[6-(3,6-ditert-butylcarbazol-9-yl)-1-hydroxy-2-[3-methyl-5-(trifluoromethyl)phenyl]-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,4-dien-1-yl]oxypropoxy]-3-methyl-5-(trifluoromethyl)phenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol?
The InChIKey is DXTSOKMMCFCQEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H106F6N2O4/c1-51-36-53(39-60(37-51)86(88,89)90)68-46-59(84(23,24)50-78(6,7)8)48-74(95-71-32-28-56(81(15,16)17)42-64(71)65-43-57(82(18,19)20)29-33-72(65)95)85(68,97)99-35-25-34-98-76-52(2)38-61(87(91,92)93)45-67(76)66-44-58(83(21,22)49-77(3,4)5)47-73(75(66)96)94-69-30-26-54(79(9,10)11)40-62(69)63-41-55(80(12,13)14)27-31-70(63)94/h26-33,36-48,74,96-97H,25,34-35,49-50H2,1-24H3.
What are the key properties of 2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[3-[6-(3,6-ditert-butylcarbazol-9-yl)-1-hydroxy-2-[3-methyl-5-(trifluoromethyl)phenyl]-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,4-dien-1-yl]oxypropoxy]-3-methyl-5-(trifluoromethyl)phenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol?
2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[3-[6-(3,6-ditert-butylcarbazol-9-yl)-1-hydroxy-2-[3-methyl-5-(trifluoromethyl)phenyl]-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,4-dien-1-yl]oxypropoxy]-3-methyl-5-(trifluoromethyl)phenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol has a molecular weight of 1357.80 g/mol, XLogP of 25.02, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[3-[6-(3,6-ditert-butylcarbazol-9-yl)-1-hydroxy-2-[3-methyl-5-(trifluoromethyl)phenyl]-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,4-dien-1-yl]oxypropoxy]-3-methyl-5-(trifluoromethyl)phenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol is sourced from PubChem (CID 87411630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).