1-naphthalen-2-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[g]indole

C28H26BNO2 — CID 156729913

IUPAC1-naphthalen-2-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[g]indole
SMILESCC1(C)OB(c2cn(-c3ccc4ccccc4c3)c3c2ccc2ccccc23)OC1(C)C
InChIInChI=1S/C28H26BNO2/c1-27(2)28(3,4)32-29(31-27)25-18-30(22-15-13-19-9-5-6-11-21(19)17-22)26-23-12-8-7-10-20(23)14-16-24(25)26/h5-18H,1-4H3
InChIKeyOUNSHIXJBBUKFN-UHFFFAOYSA-N
MW419.33 g/mol
LogP6.24
Rot. Bonds2

About 1-naphthalen-2-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[g]indole

1-naphthalen-2-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[g]indole (PubChem CID 156729913) has the molecular formula C28H26BNO2 and a molecular weight of 419.33 g/mol. Its IUPAC name is 1-naphthalen-2-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[g]indole.

Molecular Properties

Compound Name1-naphthalen-2-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[g]indole
PubChem CID156729913
Molecular FormulaC28H26BNO2
Molecular Weight419.33 g/mol
Exact Mass419.21
IUPAC Name1-naphthalen-2-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[g]indole
SMILESCC1(C)OB(c2cn(-c3ccc4ccccc4c3)c3c2ccc2ccccc23)OC1(C)C
InChIInChI=1S/C28H26BNO2/c1-27(2)28(3,4)32-29(31-27)25-18-30(22-15-13-19-9-5-6-11-21(19)17-22)26-23-12-8-7-10-20(23)14-16-24(25)26/h5-18H,1-4H3
InChIKeyOUNSHIXJBBUKFN-UHFFFAOYSA-N
XLogP6.24
TPSA23.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.33
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-naphthalen-2-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[g]indole?
The IUPAC name of 1-naphthalen-2-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[g]indole (CID 156729913) is 1-naphthalen-2-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[g]indole.
What is the SMILES notation for 1-naphthalen-2-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[g]indole?
The canonical SMILES for 1-naphthalen-2-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[g]indole is CC1(C)OB(c2cn(-c3ccc4ccccc4c3)c3c2ccc2ccccc23)OC1(C)C.
What is the InChIKey of 1-naphthalen-2-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[g]indole?
The InChIKey is OUNSHIXJBBUKFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26BNO2/c1-27(2)28(3,4)32-29(31-27)25-18-30(22-15-13-19-9-5-6-11-21(19)17-22)26-23-12-8-7-10-20(23)14-16-24(25)26/h5-18H,1-4H3.
What are the key properties of 1-naphthalen-2-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[g]indole?
1-naphthalen-2-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[g]indole has a molecular weight of 419.33 g/mol, XLogP of 6.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-naphthalen-2-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[g]indole is sourced from PubChem (CID 156729913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).