7-[2,5-dihexyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]phenyl]-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[c]carbazole

C58H68B2N2O4 — CID 153472883

IUPAC7-[2,5-dihexyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]phenyl]-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[c]carbazole
SMILESCCCCCCc1cc(-n2c3ccc(B4OC(C)(C)C(C)(C)O4)cc3c3c4ccccc4ccc32)c(CCCCCC)cc1-n1c2ccccc2c2cc(B3OC(C)(C)C(C)(C)O3)ccc21
InChIInChI=1S/C58H68B2N2O4/c1-11-13-15-17-24-40-36-53(62-50-34-31-43(60-65-57(7,8)58(9,10)66-60)38-47(50)54-44-26-20-19-23-39(44)29-32-51(54)62)41(25-18-16-14-12-2)35-52(40)61-48-28-22-21-27-45(48)46-37-42(30-33-49(46)61)59-63-55(3,4)56(5,6)64-59/h19-23,26-38H,11-18,24-25H2,1-10H3
InChIKeyIQZBSEDORNEKGL-UHFFFAOYSA-N
MW878.82 g/mol
LogP13.88
Rot. Bonds14

About 7-[2,5-dihexyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]phenyl]-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[c]carbazole

7-[2,5-dihexyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]phenyl]-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[c]carbazole (PubChem CID 153472883) has the molecular formula C58H68B2N2O4 and a molecular weight of 878.82 g/mol. Its IUPAC name is 7-[2,5-dihexyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]phenyl]-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[c]carbazole.

Molecular Properties

Compound Name7-[2,5-dihexyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]phenyl]-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[c]carbazole
PubChem CID153472883
Molecular FormulaC58H68B2N2O4
Molecular Weight878.82 g/mol
Exact Mass878.54
IUPAC Name7-[2,5-dihexyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]phenyl]-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[c]carbazole
SMILESCCCCCCc1cc(-n2c3ccc(B4OC(C)(C)C(C)(C)O4)cc3c3c4ccccc4ccc32)c(CCCCCC)cc1-n1c2ccccc2c2cc(B3OC(C)(C)C(C)(C)O3)ccc21
InChIInChI=1S/C58H68B2N2O4/c1-11-13-15-17-24-40-36-53(62-50-34-31-43(60-65-57(7,8)58(9,10)66-60)38-47(50)54-44-26-20-19-23-39(44)29-32-51(54)62)41(25-18-16-14-12-2)35-52(40)61-48-28-22-21-27-45(48)46-37-42(30-33-49(46)61)59-63-55(3,4)56(5,6)64-59/h19-23,26-38H,11-18,24-25H2,1-10H3
InChIKeyIQZBSEDORNEKGL-UHFFFAOYSA-N
XLogP13.88
TPSA46.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500878.82
LogP ≤ 513.88
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 7-[2,5-dihexyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]phenyl]-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[c]carbazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[2,5-dihexyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]phenyl]-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[c]carbazole?
The IUPAC name of 7-[2,5-dihexyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]phenyl]-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[c]carbazole (CID 153472883) is 7-[2,5-dihexyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]phenyl]-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[c]carbazole.
What is the SMILES notation for 7-[2,5-dihexyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]phenyl]-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[c]carbazole?
The canonical SMILES for 7-[2,5-dihexyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]phenyl]-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[c]carbazole is CCCCCCc1cc(-n2c3ccc(B4OC(C)(C)C(C)(C)O4)cc3c3c4ccccc4ccc32)c(CCCCCC)cc1-n1c2ccccc2c2cc(B3OC(C)(C)C(C)(C)O3)ccc21.
What is the InChIKey of 7-[2,5-dihexyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]phenyl]-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[c]carbazole?
The InChIKey is IQZBSEDORNEKGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H68B2N2O4/c1-11-13-15-17-24-40-36-53(62-50-34-31-43(60-65-57(7,8)58(9,10)66-60)38-47(50)54-44-26-20-19-23-39(44)29-32-51(54)62)41(25-18-16-14-12-2)35-52(40)61-48-28-22-21-27-45(48)46-37-42(30-33-49(46)61)59-63-55(3,4)56(5,6)64-59/h19-23,26-38H,11-18,24-25H2,1-10H3.
What are the key properties of 7-[2,5-dihexyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]phenyl]-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[c]carbazole?
7-[2,5-dihexyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]phenyl]-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[c]carbazole has a molecular weight of 878.82 g/mol, XLogP of 13.88, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2,5-dihexyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]phenyl]-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[c]carbazole is sourced from PubChem (CID 153472883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).