2-[3,6-bis(2,4,4-trimethylpentan-2-yl)carbazol-9-yl]-6-[2-[3-[6-[3,6-bis(2,4,4-trimethylpentan-2-yl)carbazol-9-yl]-4-tert-butyl-2-(3-fluorophenyl)-1-hydroxycyclohexa-2,4-dien-1-yl]oxypropoxy]-5-fluorophenyl]-4-tert-butylphenol

C91H118F2N2O4 — CID 87148292

IUPAC2-[3,6-bis(2,4,4-trimethylpentan-2-yl)carbazol-9-yl]-6-[2-[3-[6-[3,6-bis(2,4,4-trimethylpentan-2-yl)carbazol-9-yl]-4-tert-butyl-2-(3-fluorophenyl)-1-hydroxycyclohexa-2,4-dien-1-yl]oxypropoxy]-5-fluorophenyl]-4-tert-butylphenol
SMILESCC(C)(C)CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)CC(C)(C)C)ccc1n2-c1cc(C(C)(C)C)cc(-c2cc(F)ccc2OCCCOC2(O)C(c3cccc(F)c3)=CC(C(C)(C)C)=CC2n2c3ccc(C(C)(C)CC(C)(C)C)cc3c3cc(C(C)(C)CC(C)(C)C)ccc32)c1O
InChIInChI=1S/C91H118F2N2O4/c1-81(2,3)53-87(19,20)58-31-36-73-66(44-58)67-45-59(88(21,22)54-82(4,5)6)32-37-74(67)94(73)77-50-62(85(13,14)15)48-71(80(77)96)70-52-65(93)35-40-78(70)98-41-28-42-99-91(97)72(57-29-27-30-64(92)43-57)49-63(86(16,17)18)51-79(91)95-75-38-33-60(89(23,24)55-83(7,8)9)46-68(75)69-47-61(34-39-76(69)95)90(25,26)56-84(10,11)12/h27,29-40,43-52,79,96-97H,28,41-42,53-56H2,1-26H3
InChIKeyQDBFZCFRGNBSQH-UHFFFAOYSA-N
MW1341.95 g/mol
LogP25.48
Rot. Bonds18

About 2-[3,6-bis(2,4,4-trimethylpentan-2-yl)carbazol-9-yl]-6-[2-[3-[6-[3,6-bis(2,4,4-trimethylpentan-2-yl)carbazol-9-yl]-4-tert-butyl-2-(3-fluorophenyl)-1-hydroxycyclohexa-2,4-dien-1-yl]oxypropoxy]-5-fluorophenyl]-4-tert-butylphenol

2-[3,6-bis(2,4,4-trimethylpentan-2-yl)carbazol-9-yl]-6-[2-[3-[6-[3,6-bis(2,4,4-trimethylpentan-2-yl)carbazol-9-yl]-4-tert-butyl-2-(3-fluorophenyl)-1-hydroxycyclohexa-2,4-dien-1-yl]oxypropoxy]-5-fluorophenyl]-4-tert-butylphenol (PubChem CID 87148292) has the molecular formula C91H118F2N2O4 and a molecular weight of 1341.95 g/mol. Its IUPAC name is 2-[3,6-bis(2,4,4-trimethylpentan-2-yl)carbazol-9-yl]-6-[2-[3-[6-[3,6-bis(2,4,4-trimethylpentan-2-yl)carbazol-9-yl]-4-tert-butyl-2-(3-fluorophenyl)-1-hydroxycyclohexa-2,4-dien-1-yl]oxypropoxy]-5-fluorophenyl]-4-tert-butylphenol.

Molecular Properties

Compound Name2-[3,6-bis(2,4,4-trimethylpentan-2-yl)carbazol-9-yl]-6-[2-[3-[6-[3,6-bis(2,4,4-trimethylpentan-2-yl)carbazol-9-yl]-4-tert-butyl-2-(3-fluorophenyl)-1-hydroxycyclohexa-2,4-dien-1-yl]oxypropoxy]-5-fluorophenyl]-4-tert-butylphenol
PubChem CID87148292
Molecular FormulaC91H118F2N2O4
Molecular Weight1341.95 g/mol
Exact Mass1340.91
IUPAC Name2-[3,6-bis(2,4,4-trimethylpentan-2-yl)carbazol-9-yl]-6-[2-[3-[6-[3,6-bis(2,4,4-trimethylpentan-2-yl)carbazol-9-yl]-4-tert-butyl-2-(3-fluorophenyl)-1-hydroxycyclohexa-2,4-dien-1-yl]oxypropoxy]-5-fluorophenyl]-4-tert-butylphenol
SMILESCC(C)(C)CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)CC(C)(C)C)ccc1n2-c1cc(C(C)(C)C)cc(-c2cc(F)ccc2OCCCOC2(O)C(c3cccc(F)c3)=CC(C(C)(C)C)=CC2n2c3ccc(C(C)(C)CC(C)(C)C)cc3c3cc(C(C)(C)CC(C)(C)C)ccc32)c1O
InChIInChI=1S/C91H118F2N2O4/c1-81(2,3)53-87(19,20)58-31-36-73-66(44-58)67-45-59(88(21,22)54-82(4,5)6)32-37-74(67)94(73)77-50-62(85(13,14)15)48-71(80(77)96)70-52-65(93)35-40-78(70)98-41-28-42-99-91(97)72(57-29-27-30-64(92)43-57)49-63(86(16,17)18)51-79(91)95-75-38-33-60(89(23,24)55-83(7,8)9)46-68(75)69-47-61(34-39-76(69)95)90(25,26)56-84(10,11)12/h27,29-40,43-52,79,96-97H,28,41-42,53-56H2,1-26H3
InChIKeyQDBFZCFRGNBSQH-UHFFFAOYSA-N
XLogP25.48
TPSA68.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms99
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001341.95
LogP ≤ 525.48
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'}

Analyze 2-[3,6-bis(2,4,4-trimethylpentan-2-yl)carbazol-9-yl]-6-[2-[3-[6-[3,6-bis(2,4,4-trimethylpentan-2-yl)carbazol-9-yl]-4-tert-butyl-2-(3-fluorophenyl)-1-hydroxycyclohexa-2,4-dien-1-yl]oxypropoxy]-5-fluorophenyl]-4-tert-butylphenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3,6-bis(2,4,4-trimethylpentan-2-yl)carbazol-9-yl]-6-[2-[3-[6-[3,6-bis(2,4,4-trimethylpentan-2-yl)carbazol-9-yl]-4-tert-butyl-2-(3-fluorophenyl)-1-hydroxycyclohexa-2,4-dien-1-yl]oxypropoxy]-5-fluorophenyl]-4-tert-butylphenol?
The IUPAC name of 2-[3,6-bis(2,4,4-trimethylpentan-2-yl)carbazol-9-yl]-6-[2-[3-[6-[3,6-bis(2,4,4-trimethylpentan-2-yl)carbazol-9-yl]-4-tert-butyl-2-(3-fluorophenyl)-1-hydroxycyclohexa-2,4-dien-1-yl]oxypropoxy]-5-fluorophenyl]-4-tert-butylphenol (CID 87148292) is 2-[3,6-bis(2,4,4-trimethylpentan-2-yl)carbazol-9-yl]-6-[2-[3-[6-[3,6-bis(2,4,4-trimethylpentan-2-yl)carbazol-9-yl]-4-tert-butyl-2-(3-fluorophenyl)-1-hydroxycyclohexa-2,4-dien-1-yl]oxypropoxy]-5-fluorophenyl]-4-tert-butylphenol.
What is the SMILES notation for 2-[3,6-bis(2,4,4-trimethylpentan-2-yl)carbazol-9-yl]-6-[2-[3-[6-[3,6-bis(2,4,4-trimethylpentan-2-yl)carbazol-9-yl]-4-tert-butyl-2-(3-fluorophenyl)-1-hydroxycyclohexa-2,4-dien-1-yl]oxypropoxy]-5-fluorophenyl]-4-tert-butylphenol?
The canonical SMILES for 2-[3,6-bis(2,4,4-trimethylpentan-2-yl)carbazol-9-yl]-6-[2-[3-[6-[3,6-bis(2,4,4-trimethylpentan-2-yl)carbazol-9-yl]-4-tert-butyl-2-(3-fluorophenyl)-1-hydroxycyclohexa-2,4-dien-1-yl]oxypropoxy]-5-fluorophenyl]-4-tert-butylphenol is CC(C)(C)CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)CC(C)(C)C)ccc1n2-c1cc(C(C)(C)C)cc(-c2cc(F)ccc2OCCCOC2(O)C(c3cccc(F)c3)=CC(C(C)(C)C)=CC2n2c3ccc(C(C)(C)CC(C)(C)C)cc3c3cc(C(C)(C)CC(C)(C)C)ccc32)c1O.
What is the InChIKey of 2-[3,6-bis(2,4,4-trimethylpentan-2-yl)carbazol-9-yl]-6-[2-[3-[6-[3,6-bis(2,4,4-trimethylpentan-2-yl)carbazol-9-yl]-4-tert-butyl-2-(3-fluorophenyl)-1-hydroxycyclohexa-2,4-dien-1-yl]oxypropoxy]-5-fluorophenyl]-4-tert-butylphenol?
The InChIKey is QDBFZCFRGNBSQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C91H118F2N2O4/c1-81(2,3)53-87(19,20)58-31-36-73-66(44-58)67-45-59(88(21,22)54-82(4,5)6)32-37-74(67)94(73)77-50-62(85(13,14)15)48-71(80(77)96)70-52-65(93)35-40-78(70)98-41-28-42-99-91(97)72(57-29-27-30-64(92)43-57)49-63(86(16,17)18)51-79(91)95-75-38-33-60(89(23,24)55-83(7,8)9)46-68(75)69-47-61(34-39-76(69)95)90(25,26)56-84(10,11)12/h27,29-40,43-52,79,96-97H,28,41-42,53-56H2,1-26H3.
What are the key properties of 2-[3,6-bis(2,4,4-trimethylpentan-2-yl)carbazol-9-yl]-6-[2-[3-[6-[3,6-bis(2,4,4-trimethylpentan-2-yl)carbazol-9-yl]-4-tert-butyl-2-(3-fluorophenyl)-1-hydroxycyclohexa-2,4-dien-1-yl]oxypropoxy]-5-fluorophenyl]-4-tert-butylphenol?
2-[3,6-bis(2,4,4-trimethylpentan-2-yl)carbazol-9-yl]-6-[2-[3-[6-[3,6-bis(2,4,4-trimethylpentan-2-yl)carbazol-9-yl]-4-tert-butyl-2-(3-fluorophenyl)-1-hydroxycyclohexa-2,4-dien-1-yl]oxypropoxy]-5-fluorophenyl]-4-tert-butylphenol has a molecular weight of 1341.95 g/mol, XLogP of 25.48, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,6-bis(2,4,4-trimethylpentan-2-yl)carbazol-9-yl]-6-[2-[3-[6-[3,6-bis(2,4,4-trimethylpentan-2-yl)carbazol-9-yl]-4-tert-butyl-2-(3-fluorophenyl)-1-hydroxycyclohexa-2,4-dien-1-yl]oxypropoxy]-5-fluorophenyl]-4-tert-butylphenol is sourced from PubChem (CID 87148292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).