2-[1,5-dioctoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C38H62B2O6 — CID 102216227

IUPAC2-[1,5-dioctoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCCCCCCCOc1c(B2OC(C)(C)C(C)(C)O2)ccc2c(OCCCCCCCC)c(B3OC(C)(C)C(C)(C)O3)ccc12
InChIInChI=1S/C38H62B2O6/c1-11-13-15-17-19-21-27-41-33-29-23-26-32(40-45-37(7,8)38(9,10)46-40)34(42-28-22-20-18-16-14-12-2)30(29)24-25-31(33)39-43-35(3,4)36(5,6)44-39/h23-26H,11-22,27-28H2,1-10H3
InChIKeyMUJNHLOKSBPJMM-UHFFFAOYSA-N
MW636.53 g/mol
LogP8.92
Rot. Bonds18

About 2-[1,5-dioctoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[1,5-dioctoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 102216227) has the molecular formula C38H62B2O6 and a molecular weight of 636.53 g/mol. Its IUPAC name is 2-[1,5-dioctoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[1,5-dioctoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID102216227
Molecular FormulaC38H62B2O6
Molecular Weight636.53 g/mol
Exact Mass636.47
IUPAC Name2-[1,5-dioctoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCCCCCCCOc1c(B2OC(C)(C)C(C)(C)O2)ccc2c(OCCCCCCCC)c(B3OC(C)(C)C(C)(C)O3)ccc12
InChIInChI=1S/C38H62B2O6/c1-11-13-15-17-19-21-27-41-33-29-23-26-32(40-45-37(7,8)38(9,10)46-40)34(42-28-22-20-18-16-14-12-2)30(29)24-25-31(33)39-43-35(3,4)36(5,6)44-39/h23-26H,11-22,27-28H2,1-10H3
InChIKeyMUJNHLOKSBPJMM-UHFFFAOYSA-N
XLogP8.92
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.53
LogP ≤ 58.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

2-[1,5-dihexoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 58789473
2-[2,5-didodecoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 69080329
2-(2-fluoro-4-octoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 158403225
4,4,5,5-tetramethyl-2-(4-octoxyphenyl)-1,3,2-dioxaborolane
CID 130161708
2-(3,4-dioctoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 58879562
2-[4-[(E)-2-[2,5-dioctoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethenyl]-2,5-dioctoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 177394805
9,10-dioctoxyanthracene
CID 21304201
3-pentoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 79662779
2,6,9,10-tetra(nonoxy)anthracene
CID 139930263
9,10-diheptoxy-2,6-dimethylanthracene
CID 123170872
2-[6-butoxy-5-[2-butoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]naphthalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 160905440
1,2,3,4,5-pentachloro-6-octoxybenzene
CID 19820106

Frequently Asked Questions

What is the IUPAC name of 2-[1,5-dioctoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[1,5-dioctoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 102216227) is 2-[1,5-dioctoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[1,5-dioctoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[1,5-dioctoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CCCCCCCCOc1c(B2OC(C)(C)C(C)(C)O2)ccc2c(OCCCCCCCC)c(B3OC(C)(C)C(C)(C)O3)ccc12.
What is the InChIKey of 2-[1,5-dioctoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is MUJNHLOKSBPJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H62B2O6/c1-11-13-15-17-19-21-27-41-33-29-23-26-32(40-45-37(7,8)38(9,10)46-40)34(42-28-22-20-18-16-14-12-2)30(29)24-25-31(33)39-43-35(3,4)36(5,6)44-39/h23-26H,11-22,27-28H2,1-10H3.
What are the key properties of 2-[1,5-dioctoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[1,5-dioctoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 636.53 g/mol, XLogP of 8.92, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,5-dioctoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 102216227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).