(9,9-dihexylfluoren-2-yl)-bis[(9,9-dihexylfluoren-2-yl)oxy]borane

C75H99BO2 — CID 141442651

IUPAC(9,9-dihexylfluoren-2-yl)-bis[(9,9-dihexylfluoren-2-yl)oxy]borane
SMILESCCCCCCC1(CCCCCC)c2ccccc2-c2ccc(OB(Oc3ccc4c(c3)C(CCCCCC)(CCCCCC)c3ccccc3-4)c3ccc4c(c3)C(CCCCCC)(CCCCCC)c3ccccc3-4)cc21
InChIInChI=1S/C75H99BO2/c1-7-13-19-31-49-73(50-32-20-14-8-2)67-40-28-25-37-61(67)64-46-43-58(55-70(64)73)76(77-59-44-47-65-62-38-26-29-41-68(62)74(71(65)56-59,51-33-21-15-9-3)52-34-22-16-10-4)78-60-45-48-66-63-39-27-30-42-69(63)75(72(66)57-60,53-35-23-17-11-5)54-36-24-18-12-6/h25-30,37-48,55-57H,7-24,31-36,49-54H2,1-6H3
InChIKeyINXYEPJLINFZBG-UHFFFAOYSA-N
MW1043.43 g/mol
LogP22.16
Rot. Bonds35

About (9,9-dihexylfluoren-2-yl)-bis[(9,9-dihexylfluoren-2-yl)oxy]borane

(9,9-dihexylfluoren-2-yl)-bis[(9,9-dihexylfluoren-2-yl)oxy]borane (PubChem CID 141442651) has the molecular formula C75H99BO2 and a molecular weight of 1043.43 g/mol. Its IUPAC name is (9,9-dihexylfluoren-2-yl)-bis[(9,9-dihexylfluoren-2-yl)oxy]borane.

Molecular Properties

Compound Name(9,9-dihexylfluoren-2-yl)-bis[(9,9-dihexylfluoren-2-yl)oxy]borane
PubChem CID141442651
Molecular FormulaC75H99BO2
Molecular Weight1043.43 g/mol
Exact Mass1042.77
IUPAC Name(9,9-dihexylfluoren-2-yl)-bis[(9,9-dihexylfluoren-2-yl)oxy]borane
SMILESCCCCCCC1(CCCCCC)c2ccccc2-c2ccc(OB(Oc3ccc4c(c3)C(CCCCCC)(CCCCCC)c3ccccc3-4)c3ccc4c(c3)C(CCCCCC)(CCCCCC)c3ccccc3-4)cc21
InChIInChI=1S/C75H99BO2/c1-7-13-19-31-49-73(50-32-20-14-8-2)67-40-28-25-37-61(67)64-46-43-58(55-70(64)73)76(77-59-44-47-65-62-38-26-29-41-68(62)74(71(65)56-59,51-33-21-15-9-3)52-34-22-16-10-4)78-60-45-48-66-63-39-27-30-42-69(63)75(72(66)57-60,53-35-23-17-11-5)54-36-24-18-12-6/h25-30,37-48,55-57H,7-24,31-36,49-54H2,1-6H3
InChIKeyINXYEPJLINFZBG-UHFFFAOYSA-N
XLogP22.16
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds35
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001043.43
LogP ≤ 522.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (9,9-dihexylfluoren-2-yl)-bis[(9,9-dihexylfluoren-2-yl)oxy]borane?
The IUPAC name of (9,9-dihexylfluoren-2-yl)-bis[(9,9-dihexylfluoren-2-yl)oxy]borane (CID 141442651) is (9,9-dihexylfluoren-2-yl)-bis[(9,9-dihexylfluoren-2-yl)oxy]borane.
What is the SMILES notation for (9,9-dihexylfluoren-2-yl)-bis[(9,9-dihexylfluoren-2-yl)oxy]borane?
The canonical SMILES for (9,9-dihexylfluoren-2-yl)-bis[(9,9-dihexylfluoren-2-yl)oxy]borane is CCCCCCC1(CCCCCC)c2ccccc2-c2ccc(OB(Oc3ccc4c(c3)C(CCCCCC)(CCCCCC)c3ccccc3-4)c3ccc4c(c3)C(CCCCCC)(CCCCCC)c3ccccc3-4)cc21.
What is the InChIKey of (9,9-dihexylfluoren-2-yl)-bis[(9,9-dihexylfluoren-2-yl)oxy]borane?
The InChIKey is INXYEPJLINFZBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H99BO2/c1-7-13-19-31-49-73(50-32-20-14-8-2)67-40-28-25-37-61(67)64-46-43-58(55-70(64)73)76(77-59-44-47-65-62-38-26-29-41-68(62)74(71(65)56-59,51-33-21-15-9-3)52-34-22-16-10-4)78-60-45-48-66-63-39-27-30-42-69(63)75(72(66)57-60,53-35-23-17-11-5)54-36-24-18-12-6/h25-30,37-48,55-57H,7-24,31-36,49-54H2,1-6H3.
What are the key properties of (9,9-dihexylfluoren-2-yl)-bis[(9,9-dihexylfluoren-2-yl)oxy]borane?
(9,9-dihexylfluoren-2-yl)-bis[(9,9-dihexylfluoren-2-yl)oxy]borane has a molecular weight of 1043.43 g/mol, XLogP of 22.16, 35 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9,9-dihexylfluoren-2-yl)-bis[(9,9-dihexylfluoren-2-yl)oxy]borane is sourced from PubChem (CID 141442651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).