9-[3-[3,5-bis[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]phenyl]propyl]carbazole

C51H61B2NO4 — CID 67539927

IUPAC9-[3-[3,5-bis[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]phenyl]propyl]carbazole
SMILESCC1(C)OB(c2ccc(CCCc3cc(CCCc4ccc(B5OC(C)(C)C(C)(C)O5)cc4)cc(CCCn4c5ccccc5c5ccccc54)c3)cc2)OC1(C)C
InChIInChI=1S/C51H61B2NO4/c1-48(2)49(3,4)56-52(55-48)42-29-25-37(26-30-42)16-13-18-39-34-40(19-14-17-38-27-31-43(32-28-38)53-57-50(5,6)51(7,8)58-53)36-41(35-39)20-15-33-54-46-23-11-9-21-44(46)45-22-10-12-24-47(45)54/h9-12,21-32,34-36H,13-20,33H2,1-8H3
InChIKeyFGSJLXJXTMXSQH-UHFFFAOYSA-N
MW773.68 g/mol
LogP10.38
Rot. Bonds14

About 9-[3-[3,5-bis[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]phenyl]propyl]carbazole

9-[3-[3,5-bis[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]phenyl]propyl]carbazole (PubChem CID 67539927) has the molecular formula C51H61B2NO4 and a molecular weight of 773.68 g/mol. Its IUPAC name is 9-[3-[3,5-bis[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]phenyl]propyl]carbazole.

Molecular Properties

Compound Name9-[3-[3,5-bis[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]phenyl]propyl]carbazole
PubChem CID67539927
Molecular FormulaC51H61B2NO4
Molecular Weight773.68 g/mol
Exact Mass773.48
IUPAC Name9-[3-[3,5-bis[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]phenyl]propyl]carbazole
SMILESCC1(C)OB(c2ccc(CCCc3cc(CCCc4ccc(B5OC(C)(C)C(C)(C)O5)cc4)cc(CCCn4c5ccccc5c5ccccc54)c3)cc2)OC1(C)C
InChIInChI=1S/C51H61B2NO4/c1-48(2)49(3,4)56-52(55-48)42-29-25-37(26-30-42)16-13-18-39-34-40(19-14-17-38-27-31-43(32-28-38)53-57-50(5,6)51(7,8)58-53)36-41(35-39)20-15-33-54-46-23-11-9-21-44(46)45-22-10-12-24-47(45)54/h9-12,21-32,34-36H,13-20,33H2,1-8H3
InChIKeyFGSJLXJXTMXSQH-UHFFFAOYSA-N
XLogP10.38
TPSA41.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.68
LogP ≤ 510.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-[3-[3,5-bis[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]phenyl]propyl]carbazole?
The IUPAC name of 9-[3-[3,5-bis[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]phenyl]propyl]carbazole (CID 67539927) is 9-[3-[3,5-bis[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]phenyl]propyl]carbazole.
What is the SMILES notation for 9-[3-[3,5-bis[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]phenyl]propyl]carbazole?
The canonical SMILES for 9-[3-[3,5-bis[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]phenyl]propyl]carbazole is CC1(C)OB(c2ccc(CCCc3cc(CCCc4ccc(B5OC(C)(C)C(C)(C)O5)cc4)cc(CCCn4c5ccccc5c5ccccc54)c3)cc2)OC1(C)C.
What is the InChIKey of 9-[3-[3,5-bis[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]phenyl]propyl]carbazole?
The InChIKey is FGSJLXJXTMXSQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H61B2NO4/c1-48(2)49(3,4)56-52(55-48)42-29-25-37(26-30-42)16-13-18-39-34-40(19-14-17-38-27-31-43(32-28-38)53-57-50(5,6)51(7,8)58-53)36-41(35-39)20-15-33-54-46-23-11-9-21-44(46)45-22-10-12-24-47(45)54/h9-12,21-32,34-36H,13-20,33H2,1-8H3.
What are the key properties of 9-[3-[3,5-bis[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]phenyl]propyl]carbazole?
9-[3-[3,5-bis[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]phenyl]propyl]carbazole has a molecular weight of 773.68 g/mol, XLogP of 10.38, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-[3,5-bis[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]phenyl]propyl]carbazole is sourced from PubChem (CID 67539927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).