2-(9,9-dioctylfluoren-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

C40H56BNO2 — CID 140941455

IUPAC2-(9,9-dioctylfluoren-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCCCCCCCCC1(CCCCCCCC)c2ccccc2-c2ccc(-c3ccc(B4OC(C)(C)C(C)(C)O4)cn3)cc21
InChIInChI=1S/C40H56BNO2/c1-7-9-11-13-15-19-27-40(28-20-16-14-12-10-8-2)35-22-18-17-21-33(35)34-25-23-31(29-36(34)40)37-26-24-32(30-42-37)41-43-38(3,4)39(5,6)44-41/h17-18,21-26,29-30H,7-16,19-20,27-28H2,1-6H3
InChIKeyRTPVKSZZYBRRGT-UHFFFAOYSA-N
MW593.71 g/mol
LogP10.82
Rot. Bonds16

About 2-(9,9-dioctylfluoren-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

2-(9,9-dioctylfluoren-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (PubChem CID 140941455) has the molecular formula C40H56BNO2 and a molecular weight of 593.71 g/mol. Its IUPAC name is 2-(9,9-dioctylfluoren-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

Molecular Properties

Compound Name2-(9,9-dioctylfluoren-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
PubChem CID140941455
Molecular FormulaC40H56BNO2
Molecular Weight593.71 g/mol
Exact Mass593.44
IUPAC Name2-(9,9-dioctylfluoren-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCCCCCCCCC1(CCCCCCCC)c2ccccc2-c2ccc(-c3ccc(B4OC(C)(C)C(C)(C)O4)cn3)cc21
InChIInChI=1S/C40H56BNO2/c1-7-9-11-13-15-19-27-40(28-20-16-14-12-10-8-2)35-22-18-17-21-33(35)34-25-23-31(29-36(34)40)37-26-24-32(30-42-37)41-43-38(3,4)39(5,6)44-41/h17-18,21-26,29-30H,7-16,19-20,27-28H2,1-6H3
InChIKeyRTPVKSZZYBRRGT-UHFFFAOYSA-N
XLogP10.82
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.71
LogP ≤ 510.82
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 2-(9,9-dioctylfluoren-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine 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

2-(7-ethyl-9,9-dioctylfluoren-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 156828225
5-bromo-2-(9,9-dioctylfluoren-2-yl)pyridine
CID 122679738
2,5-dibromopyridine;2-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;5-methyl-2-(7-methyl-9,9-dioctylfluoren-2-yl)pyridine
CID 157295601
2-(4-tert-butylphenyl)-5-(9,9-dihexylfluoren-2-yl)pyridine
CID 122395424
2-(9,9-dioctyl-7-thiophen-2-ylfluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 11556185
4-bromo-N,N-diphenylaniline;4-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-N,N-diphenylaniline;2-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 160683905
9,9-dioctyl-2-(4-phenylphenyl)fluorene
CID 101073015
2-[9,9-dioctyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 141374528
9-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]carbazole
CID 11850072
6,6,12,12-tetraoctyl-2-N,8-N-bis(2-phenylphenyl)-2-N,8-N-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indeno[1,2-b]fluorene-2,8-diamine
CID 90075483
6-[9-(6-aminohexyl)-2,7-bis(9,9-dihexylfluoren-2-yl)fluoren-9-yl]hexan-1-amine
CID 101479425
9-(9,9-dioctylfluoren-2-yl)-10-(9-heptyl-9-octylfluoren-2-yl)anthracene
CID 142821206

Frequently Asked Questions

What is the IUPAC name of 2-(9,9-dioctylfluoren-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The IUPAC name of 2-(9,9-dioctylfluoren-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (CID 140941455) is 2-(9,9-dioctylfluoren-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.
What is the SMILES notation for 2-(9,9-dioctylfluoren-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The canonical SMILES for 2-(9,9-dioctylfluoren-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is CCCCCCCCC1(CCCCCCCC)c2ccccc2-c2ccc(-c3ccc(B4OC(C)(C)C(C)(C)O4)cn3)cc21.
What is the InChIKey of 2-(9,9-dioctylfluoren-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The InChIKey is RTPVKSZZYBRRGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H56BNO2/c1-7-9-11-13-15-19-27-40(28-20-16-14-12-10-8-2)35-22-18-17-21-33(35)34-25-23-31(29-36(34)40)37-26-24-32(30-42-37)41-43-38(3,4)39(5,6)44-41/h17-18,21-26,29-30H,7-16,19-20,27-28H2,1-6H3.
What are the key properties of 2-(9,9-dioctylfluoren-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
2-(9,9-dioctylfluoren-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine has a molecular weight of 593.71 g/mol, XLogP of 10.82, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9,9-dioctylfluoren-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is sourced from PubChem (CID 140941455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).