9-decyl-3-[9-decyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-3-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole

C56H78B2N2O4 — CID 58609307

IUPAC9-decyl-3-[9-decyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-3-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
SMILESCCCCCCCCCCn1c2ccc(B3OC(C)(C)C(C)(C)O3)cc2c2cc(-c3ccc4c(c3)c3cc(B5OC(C)(C)C(C)(C)O5)ccc3n4CCCCCCCCCC)ccc21
InChIInChI=1S/C56H78B2N2O4/c1-11-13-15-17-19-21-23-25-35-59-49-31-27-41(37-45(49)47-39-43(29-33-51(47)59)57-61-53(3,4)54(5,6)62-57)42-28-32-50-46(38-42)48-40-44(58-63-55(7,8)56(9,10)64-58)30-34-52(48)60(50)36-26-24-22-20-18-16-14-12-2/h27-34,37-40H,11-26,35-36H2,1-10H3
InChIKeyKSEVIPJLJFYFNS-UHFFFAOYSA-N
MW864.87 g/mol
LogP14.45
Rot. Bonds21

About 9-decyl-3-[9-decyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-3-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole

9-decyl-3-[9-decyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-3-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole (PubChem CID 58609307) has the molecular formula C56H78B2N2O4 and a molecular weight of 864.87 g/mol. Its IUPAC name is 9-decyl-3-[9-decyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-3-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole.

Molecular Properties

Compound Name9-decyl-3-[9-decyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-3-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
PubChem CID58609307
Molecular FormulaC56H78B2N2O4
Molecular Weight864.87 g/mol
Exact Mass864.61
IUPAC Name9-decyl-3-[9-decyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-3-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
SMILESCCCCCCCCCCn1c2ccc(B3OC(C)(C)C(C)(C)O3)cc2c2cc(-c3ccc4c(c3)c3cc(B5OC(C)(C)C(C)(C)O5)ccc3n4CCCCCCCCCC)ccc21
InChIInChI=1S/C56H78B2N2O4/c1-11-13-15-17-19-21-23-25-35-59-49-31-27-41(37-45(49)47-39-43(29-33-51(47)59)57-61-53(3,4)54(5,6)62-57)42-28-32-50-46(38-42)48-40-44(58-63-55(7,8)56(9,10)64-58)30-34-52(48)60(50)36-26-24-22-20-18-16-14-12-2/h27-34,37-40H,11-26,35-36H2,1-10H3
InChIKeyKSEVIPJLJFYFNS-UHFFFAOYSA-N
XLogP14.45
TPSA46.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500864.87
LogP ≤ 514.45
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'}

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Related Compounds

9-(4-Carbazol-9-ylbutyl)carbazole
CID 316311
9-n-Octyl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
CID 11318555
9-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)-9H-carbazole
CID 11850073
9-Phenyl-3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
CID 12177223
9,9'-Diethyl-9H,9'H-3,3'-bicarbazole
CID 12218945
9-(Heptadecan-9-yl)-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole
CID 51341870
9-Methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole
CID 56924967
9-(3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)-9H-carbazole
CID 58690899
4,4'-Bis(3,6-di-tert-butyl-9h-carbazol-9-yl)-1,1'-biphenyl
CID 59399845
9-(2-Ethylhexyl)-3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-carbazole
CID 68026140
9,9',9''-Triphenyl-9H,9'H,9''H-3,3':6',3''-tercarbazole
CID 68185634
9-Ethyl-3-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-9H-carbazole
CID 71306544

Frequently Asked Questions

What is the IUPAC name of 9-decyl-3-[9-decyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-3-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole?
The IUPAC name of 9-decyl-3-[9-decyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-3-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole (CID 58609307) is 9-decyl-3-[9-decyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-3-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole.
What is the SMILES notation for 9-decyl-3-[9-decyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-3-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole?
The canonical SMILES for 9-decyl-3-[9-decyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-3-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole is CCCCCCCCCCn1c2ccc(B3OC(C)(C)C(C)(C)O3)cc2c2cc(-c3ccc4c(c3)c3cc(B5OC(C)(C)C(C)(C)O5)ccc3n4CCCCCCCCCC)ccc21.
What is the InChIKey of 9-decyl-3-[9-decyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-3-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole?
The InChIKey is KSEVIPJLJFYFNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H78B2N2O4/c1-11-13-15-17-19-21-23-25-35-59-49-31-27-41(37-45(49)47-39-43(29-33-51(47)59)57-61-53(3,4)54(5,6)62-57)42-28-32-50-46(38-42)48-40-44(58-63-55(7,8)56(9,10)64-58)30-34-52(48)60(50)36-26-24-22-20-18-16-14-12-2/h27-34,37-40H,11-26,35-36H2,1-10H3.
What are the key properties of 9-decyl-3-[9-decyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-3-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole?
9-decyl-3-[9-decyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-3-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole has a molecular weight of 864.87 g/mol, XLogP of 14.45, 21 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-decyl-3-[9-decyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-3-yl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole is sourced from PubChem (CID 58609307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).