4-(4-butylphenyl)-6-[7-[4-(4-butylphenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinolin-6-yl]-9,9-dioctylfluoren-2-yl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline

C91H106B2N2O4 — CID 58789468

IUPAC4-(4-butylphenyl)-6-[7-[4-(4-butylphenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinolin-6-yl]-9,9-dioctylfluoren-2-yl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(-c3ccc4nc(-c5ccc(B6OC(C)(C)C(C)(C)O6)cc5)cc(-c5ccc(CCCC)cc5)c4c3)ccc2-c2ccc(-c3ccc4nc(-c5ccc(B6OC(C)(C)C(C)(C)O6)cc5)cc(-c5ccc(CCCC)cc5)c4c3)cc21
InChIInChI=1S/C91H106B2N2O4/c1-13-17-21-23-25-27-55-91(56-28-26-24-22-18-14-2)81-59-71(69-45-53-83-79(57-69)77(65-35-31-63(32-36-65)29-19-15-3)61-85(94-83)67-39-47-73(48-40-67)92-96-87(5,6)88(7,8)97-92)43-51-75(81)76-52-44-72(60-82(76)91)70-46-54-84-80(58-70)78(66-37-33-64(34-38-66)30-20-16-4)62-86(95-84)68-41-49-74(50-42-68)93-98-89(9,10)90(11,12)99-93/h31-54,57-62H,13-30,55-56H2,1-12H3
InChIKeyOSATWHJCTOSRKM-UHFFFAOYSA-N
MW1313.48 g/mol
LogP23.84
Rot. Bonds28

About 4-(4-butylphenyl)-6-[7-[4-(4-butylphenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinolin-6-yl]-9,9-dioctylfluoren-2-yl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline

4-(4-butylphenyl)-6-[7-[4-(4-butylphenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinolin-6-yl]-9,9-dioctylfluoren-2-yl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline (PubChem CID 58789468) has the molecular formula C91H106B2N2O4 and a molecular weight of 1313.48 g/mol. Its IUPAC name is 4-(4-butylphenyl)-6-[7-[4-(4-butylphenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinolin-6-yl]-9,9-dioctylfluoren-2-yl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline.

Molecular Properties

Compound Name4-(4-butylphenyl)-6-[7-[4-(4-butylphenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinolin-6-yl]-9,9-dioctylfluoren-2-yl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline
PubChem CID58789468
Molecular FormulaC91H106B2N2O4
Molecular Weight1313.48 g/mol
Exact Mass1312.83
IUPAC Name4-(4-butylphenyl)-6-[7-[4-(4-butylphenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinolin-6-yl]-9,9-dioctylfluoren-2-yl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(-c3ccc4nc(-c5ccc(B6OC(C)(C)C(C)(C)O6)cc5)cc(-c5ccc(CCCC)cc5)c4c3)ccc2-c2ccc(-c3ccc4nc(-c5ccc(B6OC(C)(C)C(C)(C)O6)cc5)cc(-c5ccc(CCCC)cc5)c4c3)cc21
InChIInChI=1S/C91H106B2N2O4/c1-13-17-21-23-25-27-55-91(56-28-26-24-22-18-14-2)81-59-71(69-45-53-83-79(57-69)77(65-35-31-63(32-36-65)29-19-15-3)61-85(94-83)67-39-47-73(48-40-67)92-96-87(5,6)88(7,8)97-92)43-51-75(81)76-52-44-72(60-82(76)91)70-46-54-84-80(58-70)78(66-37-33-64(34-38-66)30-20-16-4)62-86(95-84)68-41-49-74(50-42-68)93-98-89(9,10)90(11,12)99-93/h31-54,57-62H,13-30,55-56H2,1-12H3
InChIKeyOSATWHJCTOSRKM-UHFFFAOYSA-N
XLogP23.84
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds28
Heavy Atoms99
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001313.48
LogP ≤ 523.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-(4-butylphenyl)-6-[7-[4-(4-butylphenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinolin-6-yl]-9,9-dioctylfluoren-2-yl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(4-butylphenyl)-6-[7-[4-(4-butylphenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinolin-6-yl]-9,9-dioctylfluoren-2-yl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline?
The IUPAC name of 4-(4-butylphenyl)-6-[7-[4-(4-butylphenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinolin-6-yl]-9,9-dioctylfluoren-2-yl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline (CID 58789468) is 4-(4-butylphenyl)-6-[7-[4-(4-butylphenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinolin-6-yl]-9,9-dioctylfluoren-2-yl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline.
What is the SMILES notation for 4-(4-butylphenyl)-6-[7-[4-(4-butylphenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinolin-6-yl]-9,9-dioctylfluoren-2-yl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline?
The canonical SMILES for 4-(4-butylphenyl)-6-[7-[4-(4-butylphenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinolin-6-yl]-9,9-dioctylfluoren-2-yl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline is CCCCCCCCC1(CCCCCCCC)c2cc(-c3ccc4nc(-c5ccc(B6OC(C)(C)C(C)(C)O6)cc5)cc(-c5ccc(CCCC)cc5)c4c3)ccc2-c2ccc(-c3ccc4nc(-c5ccc(B6OC(C)(C)C(C)(C)O6)cc5)cc(-c5ccc(CCCC)cc5)c4c3)cc21.
What is the InChIKey of 4-(4-butylphenyl)-6-[7-[4-(4-butylphenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinolin-6-yl]-9,9-dioctylfluoren-2-yl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline?
The InChIKey is OSATWHJCTOSRKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C91H106B2N2O4/c1-13-17-21-23-25-27-55-91(56-28-26-24-22-18-14-2)81-59-71(69-45-53-83-79(57-69)77(65-35-31-63(32-36-65)29-19-15-3)61-85(94-83)67-39-47-73(48-40-67)92-96-87(5,6)88(7,8)97-92)43-51-75(81)76-52-44-72(60-82(76)91)70-46-54-84-80(58-70)78(66-37-33-64(34-38-66)30-20-16-4)62-86(95-84)68-41-49-74(50-42-68)93-98-89(9,10)90(11,12)99-93/h31-54,57-62H,13-30,55-56H2,1-12H3.
What are the key properties of 4-(4-butylphenyl)-6-[7-[4-(4-butylphenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinolin-6-yl]-9,9-dioctylfluoren-2-yl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline?
4-(4-butylphenyl)-6-[7-[4-(4-butylphenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinolin-6-yl]-9,9-dioctylfluoren-2-yl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline has a molecular weight of 1313.48 g/mol, XLogP of 23.84, 28 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-butylphenyl)-6-[7-[4-(4-butylphenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinolin-6-yl]-9,9-dioctylfluoren-2-yl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline is sourced from PubChem (CID 58789468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).