3,6-ditert-butyl-9-[5-dodecyl-2-(oxan-2-yloxy)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole

C49H72BNO4 — CID 142754679

IUPAC3,6-ditert-butyl-9-[5-dodecyl-2-(oxan-2-yloxy)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole
SMILESCCCCCCCCCCCCc1cc(B2OC(C)(C)C(C)(C)O2)c(OC2CCCCO2)c(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1
InChIInChI=1S/C49H72BNO4/c1-12-13-14-15-16-17-18-19-20-21-24-35-31-40(50-54-48(8,9)49(10,11)55-50)45(53-44-25-22-23-30-52-44)43(32-35)51-41-28-26-36(46(2,3)4)33-38(41)39-34-37(47(5,6)7)27-29-42(39)51/h26-29,31-34,44H,12-25,30H2,1-11H3
InChIKeyNBLKAVSQTINTQL-UHFFFAOYSA-N
MW749.93 g/mol
LogP13.05
Rot. Bonds15

About 3,6-ditert-butyl-9-[5-dodecyl-2-(oxan-2-yloxy)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole

3,6-ditert-butyl-9-[5-dodecyl-2-(oxan-2-yloxy)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole (PubChem CID 142754679) has the molecular formula C49H72BNO4 and a molecular weight of 749.93 g/mol. Its IUPAC name is 3,6-ditert-butyl-9-[5-dodecyl-2-(oxan-2-yloxy)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole.

Molecular Properties

Compound Name3,6-ditert-butyl-9-[5-dodecyl-2-(oxan-2-yloxy)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole
PubChem CID142754679
Molecular FormulaC49H72BNO4
Molecular Weight749.93 g/mol
Exact Mass749.56
IUPAC Name3,6-ditert-butyl-9-[5-dodecyl-2-(oxan-2-yloxy)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole
SMILESCCCCCCCCCCCCc1cc(B2OC(C)(C)C(C)(C)O2)c(OC2CCCCO2)c(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1
InChIInChI=1S/C49H72BNO4/c1-12-13-14-15-16-17-18-19-20-21-24-35-31-40(50-54-48(8,9)49(10,11)55-50)45(53-44-25-22-23-30-52-44)43(32-35)51-41-28-26-36(46(2,3)4)33-38(41)39-34-37(47(5,6)7)27-29-42(39)51/h26-29,31-34,44H,12-25,30H2,1-11H3
InChIKeyNBLKAVSQTINTQL-UHFFFAOYSA-N
XLogP13.05
TPSA41.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.93
LogP ≤ 513.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,6-ditert-butyl-9-[5-dodecyl-2-(oxan-2-yloxy)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole?
The IUPAC name of 3,6-ditert-butyl-9-[5-dodecyl-2-(oxan-2-yloxy)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole (CID 142754679) is 3,6-ditert-butyl-9-[5-dodecyl-2-(oxan-2-yloxy)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole.
What is the SMILES notation for 3,6-ditert-butyl-9-[5-dodecyl-2-(oxan-2-yloxy)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole?
The canonical SMILES for 3,6-ditert-butyl-9-[5-dodecyl-2-(oxan-2-yloxy)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole is CCCCCCCCCCCCc1cc(B2OC(C)(C)C(C)(C)O2)c(OC2CCCCO2)c(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1.
What is the InChIKey of 3,6-ditert-butyl-9-[5-dodecyl-2-(oxan-2-yloxy)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole?
The InChIKey is NBLKAVSQTINTQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H72BNO4/c1-12-13-14-15-16-17-18-19-20-21-24-35-31-40(50-54-48(8,9)49(10,11)55-50)45(53-44-25-22-23-30-52-44)43(32-35)51-41-28-26-36(46(2,3)4)33-38(41)39-34-37(47(5,6)7)27-29-42(39)51/h26-29,31-34,44H,12-25,30H2,1-11H3.
What are the key properties of 3,6-ditert-butyl-9-[5-dodecyl-2-(oxan-2-yloxy)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole?
3,6-ditert-butyl-9-[5-dodecyl-2-(oxan-2-yloxy)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole has a molecular weight of 749.93 g/mol, XLogP of 13.05, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-ditert-butyl-9-[5-dodecyl-2-(oxan-2-yloxy)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole is sourced from PubChem (CID 142754679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).