2-(3a,11,12,12c-tetrahydroperylen-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C26H27BO2 — CID 88948533

IUPAC2-(3a,11,12,12c-tetrahydroperylen-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(C2=CC=C3C4=c5c(cccc5=CCC4)C4=CC=CC2C34)OC1(C)C
InChIInChI=1S/C26H27BO2/c1-25(2)26(3,4)29-27(28-25)22-15-14-20-18-11-6-9-16-8-5-10-17(23(16)18)19-12-7-13-21(22)24(19)20/h5,7-10,12-15,21,24H,6,11H2,1-4H3
InChIKeyYVMWYPXDJORJQD-UHFFFAOYSA-N
MW382.31 g/mol
LogP4.11
Rot. Bonds1

About 2-(3a,11,12,12c-tetrahydroperylen-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-(3a,11,12,12c-tetrahydroperylen-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 88948533) has the molecular formula C26H27BO2 and a molecular weight of 382.31 g/mol. Its IUPAC name is 2-(3a,11,12,12c-tetrahydroperylen-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(3a,11,12,12c-tetrahydroperylen-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID88948533
Molecular FormulaC26H27BO2
Molecular Weight382.31 g/mol
Exact Mass382.21
IUPAC Name2-(3a,11,12,12c-tetrahydroperylen-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(C2=CC=C3C4=c5c(cccc5=CCC4)C4=CC=CC2C34)OC1(C)C
InChIInChI=1S/C26H27BO2/c1-25(2)26(3,4)29-27(28-25)22-15-14-20-18-11-6-9-16-8-5-10-17(23(16)18)19-12-7-13-21(22)24(19)20/h5,7-10,12-15,21,24H,6,11H2,1-4H3
InChIKeyYVMWYPXDJORJQD-UHFFFAOYSA-N
XLogP4.11
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.31
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-(3a,11,12,12c-tetrahydroperylen-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(3a,11,12,12c-tetrahydroperylen-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 88948533) is 2-(3a,11,12,12c-tetrahydroperylen-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(3a,11,12,12c-tetrahydroperylen-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(3a,11,12,12c-tetrahydroperylen-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(C2=CC=C3C4=c5c(cccc5=CCC4)C4=CC=CC2C34)OC1(C)C.
What is the InChIKey of 2-(3a,11,12,12c-tetrahydroperylen-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is YVMWYPXDJORJQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BO2/c1-25(2)26(3,4)29-27(28-25)22-15-14-20-18-11-6-9-16-8-5-10-17(23(16)18)19-12-7-13-21(22)24(19)20/h5,7-10,12-15,21,24H,6,11H2,1-4H3.
What are the key properties of 2-(3a,11,12,12c-tetrahydroperylen-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-(3a,11,12,12c-tetrahydroperylen-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 382.31 g/mol, XLogP of 4.11, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3a,11,12,12c-tetrahydroperylen-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 88948533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).