1-[2-(9-benzylcarbazol-3-yl)-7-(9-ethylcarbazol-3-yl)-9-octylfluoren-9-yl]pentane-2,4-diol

C59H60N2O2 — CID 140691925

IUPAC1-[2-(9-benzylcarbazol-3-yl)-7-(9-ethylcarbazol-3-yl)-9-octylfluoren-9-yl]pentane-2,4-diol
SMILESCCCCCCCCC1(CC(O)CC(C)O)c2cc(-c3ccc4c(c3)c3ccccc3n4CC)ccc2-c2ccc(-c3ccc4c(c3)c3ccccc3n4Cc3ccccc3)cc21
InChIInChI=1S/C59H60N2O2/c1-4-6-7-8-9-17-32-59(38-46(63)33-40(3)62)53-36-44(42-26-30-57-51(34-42)49-20-13-15-22-55(49)60(57)5-2)24-28-47(53)48-29-25-45(37-54(48)59)43-27-31-58-52(35-43)50-21-14-16-23-56(50)61(58)39-41-18-11-10-12-19-41/h10-16,18-31,34-37,40,46,62-63H,4-9,17,32-33,38-39H2,1-3H3
InChIKeyIKOKLXUYSQOGMC-UHFFFAOYSA-N
MW829.14 g/mol
LogP14.84
Rot. Bonds16

About 1-[2-(9-benzylcarbazol-3-yl)-7-(9-ethylcarbazol-3-yl)-9-octylfluoren-9-yl]pentane-2,4-diol

1-[2-(9-benzylcarbazol-3-yl)-7-(9-ethylcarbazol-3-yl)-9-octylfluoren-9-yl]pentane-2,4-diol (PubChem CID 140691925) has the molecular formula C59H60N2O2 and a molecular weight of 829.14 g/mol. Its IUPAC name is 1-[2-(9-benzylcarbazol-3-yl)-7-(9-ethylcarbazol-3-yl)-9-octylfluoren-9-yl]pentane-2,4-diol.

Molecular Properties

Compound Name1-[2-(9-benzylcarbazol-3-yl)-7-(9-ethylcarbazol-3-yl)-9-octylfluoren-9-yl]pentane-2,4-diol
PubChem CID140691925
Molecular FormulaC59H60N2O2
Molecular Weight829.14 g/mol
Exact Mass828.47
IUPAC Name1-[2-(9-benzylcarbazol-3-yl)-7-(9-ethylcarbazol-3-yl)-9-octylfluoren-9-yl]pentane-2,4-diol
SMILESCCCCCCCCC1(CC(O)CC(C)O)c2cc(-c3ccc4c(c3)c3ccccc3n4CC)ccc2-c2ccc(-c3ccc4c(c3)c3ccccc3n4Cc3ccccc3)cc21
InChIInChI=1S/C59H60N2O2/c1-4-6-7-8-9-17-32-59(38-46(63)33-40(3)62)53-36-44(42-26-30-57-51(34-42)49-20-13-15-22-55(49)60(57)5-2)24-28-47(53)48-29-25-45(37-54(48)59)43-27-31-58-52(35-43)50-21-14-16-23-56(50)61(58)39-41-18-11-10-12-19-41/h10-16,18-31,34-37,40,46,62-63H,4-9,17,32-33,38-39H2,1-3H3
InChIKeyIKOKLXUYSQOGMC-UHFFFAOYSA-N
XLogP14.84
TPSA50.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.14
LogP ≤ 514.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

9-ethyl-3-[7-(9-ethylcarbazol-3-yl)-9,9-bis(2-ethylhexyl)fluoren-2-yl]carbazole
CID 101417664
9-benzyl-3-[7'-(9-benzylcarbazol-3-yl)-9,9'-spirobi[fluorene]-2'-yl]carbazole;3-[7'-(9-benzylcarbazol-3-yl)-9,9'-spirobi[fluorene]-2'-yl]-9-ethylcarbazole;3-[7'-(9-ethylcarbazol-3-yl)-9,9'-spirobi[fluorene]-2'-yl]-9-methylcarbazole;9-ethyl-3-[7'-(9-ethylcarbazol-3-yl)-9,9'-spirobi[fluorene]-2'-yl]carbazole
CID 157304765
3-[15,24-bis[9-ethyl-6-(9,9'-spirobi[fluorene]-2-yl)carbazol-3-yl]-9,9,18,18,27,27-hexahexyl-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaenyl]-9-ethyl-6-(9,9'-spirobi[fluorene]-2-yl)carbazole
CID 122376268
9,9-didodecyl-2,7-diphenylfluorene
CID 139911375
(4-methylphenyl)-[4-[7-[4-(4-methylphenyl)phenyl]-9,9-dioctylfluoren-2-yl]phenyl]-phenyl-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]silane
CID 123637096
9-(9,9-dioctylfluoren-2-yl)-10-(9-heptyl-9-octylfluoren-2-yl)anthracene
CID 142821206
9,9-dioctyl-2-(4-phenylphenyl)fluorene
CID 101073015
9-[4-[(E)-2-[7-[7-[7-[7-[7-[(E)-2-(4-carbazol-9-ylphenyl)ethenyl]-9,9-dihexylfluoren-2-yl]-9,9-dihexylfluoren-2-yl]-9,9-dihexylfluoren-2-yl]-9,9-dihexylfluoren-2-yl]-9,9-dihexylfluoren-2-yl]ethenyl]phenyl]carbazole
CID 164784808
9-[5-[7-(5-carbazol-9-ylthiophen-2-yl)-9,9-dihexylfluoren-2-yl]thiophen-2-yl]carbazole
CID 102154441
3-[1-(9,9-dihexylfluoren-2-yl)ethenyl]-9-hexylcarbazole
CID 174775748
6-[9-(6-aminohexyl)-2,7-bis(9,9-dihexylfluoren-2-yl)fluoren-9-yl]hexan-1-amine
CID 101479425
5-(9-benzylcarbazol-3-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 170946861

Frequently Asked Questions

What is the IUPAC name of 1-[2-(9-benzylcarbazol-3-yl)-7-(9-ethylcarbazol-3-yl)-9-octylfluoren-9-yl]pentane-2,4-diol?
The IUPAC name of 1-[2-(9-benzylcarbazol-3-yl)-7-(9-ethylcarbazol-3-yl)-9-octylfluoren-9-yl]pentane-2,4-diol (CID 140691925) is 1-[2-(9-benzylcarbazol-3-yl)-7-(9-ethylcarbazol-3-yl)-9-octylfluoren-9-yl]pentane-2,4-diol.
What is the SMILES notation for 1-[2-(9-benzylcarbazol-3-yl)-7-(9-ethylcarbazol-3-yl)-9-octylfluoren-9-yl]pentane-2,4-diol?
The canonical SMILES for 1-[2-(9-benzylcarbazol-3-yl)-7-(9-ethylcarbazol-3-yl)-9-octylfluoren-9-yl]pentane-2,4-diol is CCCCCCCCC1(CC(O)CC(C)O)c2cc(-c3ccc4c(c3)c3ccccc3n4CC)ccc2-c2ccc(-c3ccc4c(c3)c3ccccc3n4Cc3ccccc3)cc21.
What is the InChIKey of 1-[2-(9-benzylcarbazol-3-yl)-7-(9-ethylcarbazol-3-yl)-9-octylfluoren-9-yl]pentane-2,4-diol?
The InChIKey is IKOKLXUYSQOGMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H60N2O2/c1-4-6-7-8-9-17-32-59(38-46(63)33-40(3)62)53-36-44(42-26-30-57-51(34-42)49-20-13-15-22-55(49)60(57)5-2)24-28-47(53)48-29-25-45(37-54(48)59)43-27-31-58-52(35-43)50-21-14-16-23-56(50)61(58)39-41-18-11-10-12-19-41/h10-16,18-31,34-37,40,46,62-63H,4-9,17,32-33,38-39H2,1-3H3.
What are the key properties of 1-[2-(9-benzylcarbazol-3-yl)-7-(9-ethylcarbazol-3-yl)-9-octylfluoren-9-yl]pentane-2,4-diol?
1-[2-(9-benzylcarbazol-3-yl)-7-(9-ethylcarbazol-3-yl)-9-octylfluoren-9-yl]pentane-2,4-diol has a molecular weight of 829.14 g/mol, XLogP of 14.84, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(9-benzylcarbazol-3-yl)-7-(9-ethylcarbazol-3-yl)-9-octylfluoren-9-yl]pentane-2,4-diol is sourced from PubChem (CID 140691925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).