2-(8-cyclohexa-1,5-dien-1-yl-1,2,11,12-tetrahydroperylen-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C32H33BO2 — CID 88948260

IUPAC2-(8-cyclohexa-1,5-dien-1-yl-1,2,11,12-tetrahydroperylen-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(C2=c3cccc4c3c(c3c5c(cc(C6=CCCC=C6)cc54)=CCC3)CC2)OC1(C)C
InChIInChI=1S/C32H33BO2/c1-31(2)32(3,4)35-33(34-31)28-17-16-25-23-13-8-12-21-18-22(20-10-6-5-7-11-20)19-27(29(21)23)24-14-9-15-26(28)30(24)25/h6,9-12,14-15,18-19H,5,7-8,13,16-17H2,1-4H3
InChIKeyNPAMEAXVKYSDEC-UHFFFAOYSA-N
MW460.43 g/mol
LogP6.18
Rot. Bonds2

About 2-(8-cyclohexa-1,5-dien-1-yl-1,2,11,12-tetrahydroperylen-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-(8-cyclohexa-1,5-dien-1-yl-1,2,11,12-tetrahydroperylen-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 88948260) has the molecular formula C32H33BO2 and a molecular weight of 460.43 g/mol. Its IUPAC name is 2-(8-cyclohexa-1,5-dien-1-yl-1,2,11,12-tetrahydroperylen-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(8-cyclohexa-1,5-dien-1-yl-1,2,11,12-tetrahydroperylen-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID88948260
Molecular FormulaC32H33BO2
Molecular Weight460.43 g/mol
Exact Mass460.26
IUPAC Name2-(8-cyclohexa-1,5-dien-1-yl-1,2,11,12-tetrahydroperylen-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(C2=c3cccc4c3c(c3c5c(cc(C6=CCCC=C6)cc54)=CCC3)CC2)OC1(C)C
InChIInChI=1S/C32H33BO2/c1-31(2)32(3,4)35-33(34-31)28-17-16-25-23-13-8-12-21-18-22(20-10-6-5-7-11-20)19-27(29(21)23)24-14-9-15-26(28)30(24)25/h6,9-12,14-15,18-19H,5,7-8,13,16-17H2,1-4H3
InChIKeyNPAMEAXVKYSDEC-UHFFFAOYSA-N
XLogP6.18
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.43
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(8-cyclohexa-1,5-dien-1-yl-1,2,11,12-tetrahydroperylen-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(8-cyclohexa-1,5-dien-1-yl-1,2,11,12-tetrahydroperylen-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 88948260) is 2-(8-cyclohexa-1,5-dien-1-yl-1,2,11,12-tetrahydroperylen-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(8-cyclohexa-1,5-dien-1-yl-1,2,11,12-tetrahydroperylen-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(8-cyclohexa-1,5-dien-1-yl-1,2,11,12-tetrahydroperylen-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(C2=c3cccc4c3c(c3c5c(cc(C6=CCCC=C6)cc54)=CCC3)CC2)OC1(C)C.
What is the InChIKey of 2-(8-cyclohexa-1,5-dien-1-yl-1,2,11,12-tetrahydroperylen-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is NPAMEAXVKYSDEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33BO2/c1-31(2)32(3,4)35-33(34-31)28-17-16-25-23-13-8-12-21-18-22(20-10-6-5-7-11-20)19-27(29(21)23)24-14-9-15-26(28)30(24)25/h6,9-12,14-15,18-19H,5,7-8,13,16-17H2,1-4H3.
What are the key properties of 2-(8-cyclohexa-1,5-dien-1-yl-1,2,11,12-tetrahydroperylen-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-(8-cyclohexa-1,5-dien-1-yl-1,2,11,12-tetrahydroperylen-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 460.43 g/mol, XLogP of 6.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-cyclohexa-1,5-dien-1-yl-1,2,11,12-tetrahydroperylen-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 88948260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).