1,3-bis[4-(3,6-ditert-butylcarbazol-9-yl)-2-(3-fluorophenyl)-3-hydroxy-6-(2,4,4-trimethylpentan-2-yl)phenyl]butane-1,3-diol

C84H102F2N2O4 — CID 90286500

IUPAC1,3-bis[4-(3,6-ditert-butylcarbazol-9-yl)-2-(3-fluorophenyl)-3-hydroxy-6-(2,4,4-trimethylpentan-2-yl)phenyl]butane-1,3-diol
SMILESCC(C)(C)CC(C)(C)c1cc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c(O)c(-c2cccc(F)c2)c1C(O)CC(C)(O)c1c(C(C)(C)CC(C)(C)C)cc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c(O)c1-c1cccc(F)c1
InChIInChI=1S/C84H102F2N2O4/c1-76(2,3)47-82(19,20)61-44-67(87-63-34-30-51(78(7,8)9)40-57(63)58-41-52(79(10,11)12)31-35-64(58)87)74(90)70(49-26-24-28-55(85)38-49)72(61)69(89)46-84(23,92)73-62(83(21,22)48-77(4,5)6)45-68(75(91)71(73)50-27-25-29-56(86)39-50)88-65-36-32-53(80(13,14)15)42-59(65)60-43-54(81(16,17)18)33-37-66(60)88/h24-45,69,89-92H,46-48H2,1-23H3
InChIKeyFSVHFRCQFAYGAS-UHFFFAOYSA-N
MW1241.75 g/mol
LogP22.85
Rot. Bonds12

About 1,3-bis[4-(3,6-ditert-butylcarbazol-9-yl)-2-(3-fluorophenyl)-3-hydroxy-6-(2,4,4-trimethylpentan-2-yl)phenyl]butane-1,3-diol

1,3-bis[4-(3,6-ditert-butylcarbazol-9-yl)-2-(3-fluorophenyl)-3-hydroxy-6-(2,4,4-trimethylpentan-2-yl)phenyl]butane-1,3-diol (PubChem CID 90286500) has the molecular formula C84H102F2N2O4 and a molecular weight of 1241.75 g/mol. Its IUPAC name is 1,3-bis[4-(3,6-ditert-butylcarbazol-9-yl)-2-(3-fluorophenyl)-3-hydroxy-6-(2,4,4-trimethylpentan-2-yl)phenyl]butane-1,3-diol.

Molecular Properties

Compound Name1,3-bis[4-(3,6-ditert-butylcarbazol-9-yl)-2-(3-fluorophenyl)-3-hydroxy-6-(2,4,4-trimethylpentan-2-yl)phenyl]butane-1,3-diol
PubChem CID90286500
Molecular FormulaC84H102F2N2O4
Molecular Weight1241.75 g/mol
Exact Mass1240.78
IUPAC Name1,3-bis[4-(3,6-ditert-butylcarbazol-9-yl)-2-(3-fluorophenyl)-3-hydroxy-6-(2,4,4-trimethylpentan-2-yl)phenyl]butane-1,3-diol
SMILESCC(C)(C)CC(C)(C)c1cc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c(O)c(-c2cccc(F)c2)c1C(O)CC(C)(O)c1c(C(C)(C)CC(C)(C)C)cc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c(O)c1-c1cccc(F)c1
InChIInChI=1S/C84H102F2N2O4/c1-76(2,3)47-82(19,20)61-44-67(87-63-34-30-51(78(7,8)9)40-57(63)58-41-52(79(10,11)12)31-35-64(58)87)74(90)70(49-26-24-28-55(85)38-49)72(61)69(89)46-84(23,92)73-62(83(21,22)48-77(4,5)6)45-68(75(91)71(73)50-27-25-29-56(86)39-50)88-65-36-32-53(80(13,14)15)42-59(65)60-43-54(81(16,17)18)33-37-66(60)88/h24-45,69,89-92H,46-48H2,1-23H3
InChIKeyFSVHFRCQFAYGAS-UHFFFAOYSA-N
XLogP22.85
TPSA90.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001241.75
LogP ≤ 522.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 1,3-bis[4-(3,6-ditert-butylcarbazol-9-yl)-2-(3-fluorophenyl)-3-hydroxy-6-(2,4,4-trimethylpentan-2-yl)phenyl]butane-1,3-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[4-(3,6-ditert-butylcarbazol-9-yl)-2-(3-fluorophenyl)-3-hydroxy-6-(2,4,4-trimethylpentan-2-yl)phenyl]butane-1,3-diol?
The IUPAC name of 1,3-bis[4-(3,6-ditert-butylcarbazol-9-yl)-2-(3-fluorophenyl)-3-hydroxy-6-(2,4,4-trimethylpentan-2-yl)phenyl]butane-1,3-diol (CID 90286500) is 1,3-bis[4-(3,6-ditert-butylcarbazol-9-yl)-2-(3-fluorophenyl)-3-hydroxy-6-(2,4,4-trimethylpentan-2-yl)phenyl]butane-1,3-diol.
What is the SMILES notation for 1,3-bis[4-(3,6-ditert-butylcarbazol-9-yl)-2-(3-fluorophenyl)-3-hydroxy-6-(2,4,4-trimethylpentan-2-yl)phenyl]butane-1,3-diol?
The canonical SMILES for 1,3-bis[4-(3,6-ditert-butylcarbazol-9-yl)-2-(3-fluorophenyl)-3-hydroxy-6-(2,4,4-trimethylpentan-2-yl)phenyl]butane-1,3-diol is CC(C)(C)CC(C)(C)c1cc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c(O)c(-c2cccc(F)c2)c1C(O)CC(C)(O)c1c(C(C)(C)CC(C)(C)C)cc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c(O)c1-c1cccc(F)c1.
What is the InChIKey of 1,3-bis[4-(3,6-ditert-butylcarbazol-9-yl)-2-(3-fluorophenyl)-3-hydroxy-6-(2,4,4-trimethylpentan-2-yl)phenyl]butane-1,3-diol?
The InChIKey is FSVHFRCQFAYGAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H102F2N2O4/c1-76(2,3)47-82(19,20)61-44-67(87-63-34-30-51(78(7,8)9)40-57(63)58-41-52(79(10,11)12)31-35-64(58)87)74(90)70(49-26-24-28-55(85)38-49)72(61)69(89)46-84(23,92)73-62(83(21,22)48-77(4,5)6)45-68(75(91)71(73)50-27-25-29-56(86)39-50)88-65-36-32-53(80(13,14)15)42-59(65)60-43-54(81(16,17)18)33-37-66(60)88/h24-45,69,89-92H,46-48H2,1-23H3.
What are the key properties of 1,3-bis[4-(3,6-ditert-butylcarbazol-9-yl)-2-(3-fluorophenyl)-3-hydroxy-6-(2,4,4-trimethylpentan-2-yl)phenyl]butane-1,3-diol?
1,3-bis[4-(3,6-ditert-butylcarbazol-9-yl)-2-(3-fluorophenyl)-3-hydroxy-6-(2,4,4-trimethylpentan-2-yl)phenyl]butane-1,3-diol has a molecular weight of 1241.75 g/mol, XLogP of 22.85, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[4-(3,6-ditert-butylcarbazol-9-yl)-2-(3-fluorophenyl)-3-hydroxy-6-(2,4,4-trimethylpentan-2-yl)phenyl]butane-1,3-diol is sourced from PubChem (CID 90286500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).