9-(2-decyltetradecyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole

C42H68BNO2 — CID 171665990

IUPAC9-(2-decyltetradecyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)Cn1c2ccccc2c2cc(B3OC(C)(C)C(C)(C)O3)ccc21
InChIInChI=1S/C42H68BNO2/c1-7-9-11-13-15-17-18-20-22-24-28-35(27-23-21-19-16-14-12-10-8-2)34-44-39-30-26-25-29-37(39)38-33-36(31-32-40(38)44)43-45-41(3,4)42(5,6)46-43/h25-26,29-33,35H,7-24,27-28,34H2,1-6H3
InChIKeyNZVTVGWIGCGZBO-UHFFFAOYSA-N
MW629.82 g/mol
LogP12.55
Rot. Bonds23

About 9-(2-decyltetradecyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole

9-(2-decyltetradecyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole (PubChem CID 171665990) has the molecular formula C42H68BNO2 and a molecular weight of 629.82 g/mol. Its IUPAC name is 9-(2-decyltetradecyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole.

Molecular Properties

Compound Name9-(2-decyltetradecyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
PubChem CID171665990
Molecular FormulaC42H68BNO2
Molecular Weight629.82 g/mol
Exact Mass629.53
IUPAC Name9-(2-decyltetradecyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)Cn1c2ccccc2c2cc(B3OC(C)(C)C(C)(C)O3)ccc21
InChIInChI=1S/C42H68BNO2/c1-7-9-11-13-15-17-18-20-22-24-28-35(27-23-21-19-16-14-12-10-8-2)34-44-39-30-26-25-29-37(39)38-33-36(31-32-40(38)44)43-45-41(3,4)42(5,6)46-43/h25-26,29-33,35H,7-24,27-28,34H2,1-6H3
InChIKeyNZVTVGWIGCGZBO-UHFFFAOYSA-N
XLogP12.55
TPSA23.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.82
LogP ≤ 512.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(2-decyltetradecyl)carbazole
CID 86094421
9-[4-[bis[9-(2-ethylhexyl)carbazol-3-yl]methyl]phenyl]-3,6-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
CID 132556178
(3E)-1-(2-hexyldecyl)-3-[1-(2-hexyldecyl)-2-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-ylidene]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-one
CID 102101155
6-dodecyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[2,3-b]indole
CID 132575953
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
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
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
5,10-bis(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;ethane
CID 176917203
9-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]carbazole
CID 11850072
(3E)-1-(4-decylhexadecyl)-3-[1-(4-decylhexadecyl)-2-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-3-ylidene]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-2-one
CID 140831348
4,4,5,5-tetramethyl-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triphenylen-2-yl]-1,3,2-dioxaborolane
CID 58174852
4,7-bis[9-octyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazol-3-yl]-2,1,3-benzothiadiazole
CID 102221956

Frequently Asked Questions

What is the IUPAC name of 9-(2-decyltetradecyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole?
The IUPAC name of 9-(2-decyltetradecyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole (CID 171665990) is 9-(2-decyltetradecyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole.
What is the SMILES notation for 9-(2-decyltetradecyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole?
The canonical SMILES for 9-(2-decyltetradecyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole is CCCCCCCCCCCCC(CCCCCCCCCC)Cn1c2ccccc2c2cc(B3OC(C)(C)C(C)(C)O3)ccc21.
What is the InChIKey of 9-(2-decyltetradecyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole?
The InChIKey is NZVTVGWIGCGZBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H68BNO2/c1-7-9-11-13-15-17-18-20-22-24-28-35(27-23-21-19-16-14-12-10-8-2)34-44-39-30-26-25-29-37(39)38-33-36(31-32-40(38)44)43-45-41(3,4)42(5,6)46-43/h25-26,29-33,35H,7-24,27-28,34H2,1-6H3.
What are the key properties of 9-(2-decyltetradecyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole?
9-(2-decyltetradecyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole has a molecular weight of 629.82 g/mol, XLogP of 12.55, 23 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-decyltetradecyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole is sourced from PubChem (CID 171665990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).