2-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione

C26H21BN2O4 — CID 102455931

IUPAC2-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione
SMILESCC1(C)COB(c2ccc(-c3nc4c5c(ccc4[nH]3)C(=O)c3ccccc3C5=O)cc2)OC1
InChIInChI=1S/C26H21BN2O4/c1-26(2)13-32-27(33-14-26)16-9-7-15(8-10-16)25-28-20-12-11-19-21(22(20)29-25)24(31)18-6-4-3-5-17(18)23(19)30/h3-12H,13-14H2,1-2H3,(H,28,29)
InChIKeyFXWGNSKCJZEUOW-UHFFFAOYSA-N
MW436.28 g/mol
LogP3.77
Rot. Bonds2

About 2-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione

2-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione (PubChem CID 102455931) has the molecular formula C26H21BN2O4 and a molecular weight of 436.28 g/mol. Its IUPAC name is 2-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione.

Molecular Properties

Compound Name2-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione
PubChem CID102455931
Molecular FormulaC26H21BN2O4
Molecular Weight436.28 g/mol
Exact Mass436.16
IUPAC Name2-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione
SMILESCC1(C)COB(c2ccc(-c3nc4c5c(ccc4[nH]3)C(=O)c3ccccc3C5=O)cc2)OC1
InChIInChI=1S/C26H21BN2O4/c1-26(2)13-32-27(33-14-26)16-9-7-15(8-10-16)25-28-20-12-11-19-21(22(20)29-25)24(31)18-6-4-3-5-17(18)23(19)30/h3-12H,13-14H2,1-2H3,(H,28,29)
InChIKeyFXWGNSKCJZEUOW-UHFFFAOYSA-N
XLogP3.77
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.28
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione?
The IUPAC name of 2-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione (CID 102455931) is 2-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione.
What is the SMILES notation for 2-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione?
The canonical SMILES for 2-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione is CC1(C)COB(c2ccc(-c3nc4c5c(ccc4[nH]3)C(=O)c3ccccc3C5=O)cc2)OC1.
What is the InChIKey of 2-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione?
The InChIKey is FXWGNSKCJZEUOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21BN2O4/c1-26(2)13-32-27(33-14-26)16-9-7-15(8-10-16)25-28-20-12-11-19-21(22(20)29-25)24(31)18-6-4-3-5-17(18)23(19)30/h3-12H,13-14H2,1-2H3,(H,28,29).
What are the key properties of 2-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione?
2-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione has a molecular weight of 436.28 g/mol, XLogP of 3.77, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione is sourced from PubChem (CID 102455931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).