9-[4-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]phenyl]carbazole

C53H64BNO2 — CID 11850135

IUPAC9-[4-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]phenyl]carbazole
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(B3OC(C)(C)C(C)(C)O3)ccc2-c2ccc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)cc21
InChIInChI=1S/C53H64BNO2/c1-7-9-11-13-15-21-35-53(36-22-16-14-12-10-8-2)47-37-40(29-33-43(47)44-34-30-41(38-48(44)53)54-56-51(3,4)52(5,6)57-54)39-27-31-42(32-28-39)55-49-25-19-17-23-45(49)46-24-18-20-26-50(46)55/h17-20,23-34,37-38H,7-16,21-22,35-36H2,1-6H3
InChIKeyQUXVTMQZFZXPSS-UHFFFAOYSA-N
MW757.91 g/mol
LogP14.52
Rot. Bonds17

About 9-[4-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]phenyl]carbazole

9-[4-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]phenyl]carbazole (PubChem CID 11850135) has the molecular formula C53H64BNO2 and a molecular weight of 757.91 g/mol. Its IUPAC name is 9-[4-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]phenyl]carbazole.

Molecular Properties

Compound Name9-[4-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]phenyl]carbazole
PubChem CID11850135
Molecular FormulaC53H64BNO2
Molecular Weight757.91 g/mol
Exact Mass757.50
IUPAC Name9-[4-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]phenyl]carbazole
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(B3OC(C)(C)C(C)(C)O3)ccc2-c2ccc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)cc21
InChIInChI=1S/C53H64BNO2/c1-7-9-11-13-15-21-35-53(36-22-16-14-12-10-8-2)47-37-40(29-33-43(47)44-34-30-41(38-48(44)53)54-56-51(3,4)52(5,6)57-54)39-27-31-42(32-28-39)55-49-25-19-17-23-45(49)46-24-18-20-26-50(46)55/h17-20,23-34,37-38H,7-16,21-22,35-36H2,1-6H3
InChIKeyQUXVTMQZFZXPSS-UHFFFAOYSA-N
XLogP14.52
TPSA23.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.91
LogP ≤ 514.52
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'}

Analyze 9-[4-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]phenyl]carbazole with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-[4-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]phenyl]carbazole?
The IUPAC name of 9-[4-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]phenyl]carbazole (CID 11850135) is 9-[4-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]phenyl]carbazole.
What is the SMILES notation for 9-[4-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]phenyl]carbazole?
The canonical SMILES for 9-[4-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]phenyl]carbazole is CCCCCCCCC1(CCCCCCCC)c2cc(B3OC(C)(C)C(C)(C)O3)ccc2-c2ccc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)cc21.
What is the InChIKey of 9-[4-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]phenyl]carbazole?
The InChIKey is QUXVTMQZFZXPSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H64BNO2/c1-7-9-11-13-15-21-35-53(36-22-16-14-12-10-8-2)47-37-40(29-33-43(47)44-34-30-41(38-48(44)53)54-56-51(3,4)52(5,6)57-54)39-27-31-42(32-28-39)55-49-25-19-17-23-45(49)46-24-18-20-26-50(46)55/h17-20,23-34,37-38H,7-16,21-22,35-36H2,1-6H3.
What are the key properties of 9-[4-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]phenyl]carbazole?
9-[4-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]phenyl]carbazole has a molecular weight of 757.91 g/mol, XLogP of 14.52, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]phenyl]carbazole is sourced from PubChem (CID 11850135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).