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

C58H68B2N2O4 — CID 153472897

IUPAC7-[2,5-dihexyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[c]carbazole
SMILESCCCCCCc1cc(-n2c3ccccc3c3c4ccccc4c(B4OC(C)(C)C(C)(C)O4)cc32)c(CCCCCC)cc1-n1c2ccccc2c2cc(B3OC(C)(C)C(C)(C)O3)ccc21
InChIInChI=1S/C58H68B2N2O4/c1-11-13-15-17-25-39-36-52(62-49-32-24-22-30-45(49)54-44-29-20-19-27-42(44)47(38-53(54)62)60-65-57(7,8)58(9,10)66-60)40(26-18-16-14-12-2)35-51(39)61-48-31-23-21-28-43(48)46-37-41(33-34-50(46)61)59-63-55(3,4)56(5,6)64-59/h19-24,27-38H,11-18,25-26H2,1-10H3
InChIKeyMKTAFVSEXCSZOX-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]-5-(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]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[c]carbazole (PubChem CID 153472897) 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]-5-(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]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[c]carbazole
PubChem CID153472897
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]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[c]carbazole
SMILESCCCCCCc1cc(-n2c3ccccc3c3c4ccccc4c(B4OC(C)(C)C(C)(C)O4)cc32)c(CCCCCC)cc1-n1c2ccccc2c2cc(B3OC(C)(C)C(C)(C)O3)ccc21
InChIInChI=1S/C58H68B2N2O4/c1-11-13-15-17-25-39-36-52(62-49-32-24-22-30-45(49)54-44-29-20-19-27-42(44)47(38-53(54)62)60-65-57(7,8)58(9,10)66-60)40(26-18-16-14-12-2)35-51(39)61-48-31-23-21-28-43(48)46-37-41(33-34-50(46)61)59-63-55(3,4)56(5,6)64-59/h19-24,27-38H,11-18,25-26H2,1-10H3
InChIKeyMKTAFVSEXCSZOX-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]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[c]carbazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-bromo-7-(4-bromo-2,5-dihexylphenyl)benzo[c]carbazole
CID 153472882
7-(4-bromo-2,5-dihexylphenyl)-5-[9-(4-bromo-2,5-dihexylphenyl)carbazol-3-yl]benzo[c]carbazole
CID 153472880
9-(2-decyltetradecyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
CID 171665990
5,6-diphenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolo[2,3-b]indole
CID 146987468
9-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]carbazole
CID 11850072
N-(4-tert-butylphenyl)-N-[4-[5-[2,5-dihexyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-11,11-dioctyl-2-phenylindeno[1,2-b]carbazol-9-yl]phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 153472833
7-(4-bromo-2,5-dihexylphenyl)-10-[9-(4-bromo-2,5-dihexylphenyl)carbazol-3-yl]benzo[c]carbazole
CID 153472898
6-dodecyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[2,3-b]indole
CID 132575953
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-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 123608284
9-benzyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;9-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
CID 157247282
21-phenyl-17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 90014799
5,10-di(carbazol-9-yl)-15-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene
CID 140865964

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]-5-(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]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[c]carbazole (CID 153472897) is 7-[2,5-dihexyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-9-yl]phenyl]-5-(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]-5-(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]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[c]carbazole is CCCCCCc1cc(-n2c3ccccc3c3c4ccccc4c(B4OC(C)(C)C(C)(C)O4)cc32)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]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[c]carbazole?
The InChIKey is MKTAFVSEXCSZOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H68B2N2O4/c1-11-13-15-17-25-39-36-52(62-49-32-24-22-30-45(49)54-44-29-20-19-27-42(44)47(38-53(54)62)60-65-57(7,8)58(9,10)66-60)40(26-18-16-14-12-2)35-51(39)61-48-31-23-21-28-43(48)46-37-41(33-34-50(46)61)59-63-55(3,4)56(5,6)64-59/h19-24,27-38H,11-18,25-26H2,1-10H3.
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]-5-(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]-5-(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]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[c]carbazole is sourced from PubChem (CID 153472897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).