11-phenyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10H-indolizino[2,3-b]indole

C26H25BN2O2 — CID 142731237

IUPAC11-phenyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10H-indolizino[2,3-b]indole
SMILESCC1(C)OB(c2ccc3[nH]c4c(-c5ccccc5)c5ccccn5c4c3c2)OC1(C)C
InChIInChI=1S/C26H25BN2O2/c1-25(2)26(3,4)31-27(30-25)18-13-14-20-19(16-18)24-23(28-20)22(17-10-6-5-7-11-17)21-12-8-9-15-29(21)24/h5-16,28H,1-4H3
InChIKeyAMTCXGPQCYOWTQ-UHFFFAOYSA-N
MW408.31 g/mol
LogP5.54
Rot. Bonds2

About 11-phenyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10H-indolizino[2,3-b]indole

11-phenyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10H-indolizino[2,3-b]indole (PubChem CID 142731237) has the molecular formula C26H25BN2O2 and a molecular weight of 408.31 g/mol. Its IUPAC name is 11-phenyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10H-indolizino[2,3-b]indole.

Molecular Properties

Compound Name11-phenyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10H-indolizino[2,3-b]indole
PubChem CID142731237
Molecular FormulaC26H25BN2O2
Molecular Weight408.31 g/mol
Exact Mass408.20
IUPAC Name11-phenyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10H-indolizino[2,3-b]indole
SMILESCC1(C)OB(c2ccc3[nH]c4c(-c5ccccc5)c5ccccn5c4c3c2)OC1(C)C
InChIInChI=1S/C26H25BN2O2/c1-25(2)26(3,4)31-27(30-25)18-13-14-20-19(16-18)24-23(28-20)22(17-10-6-5-7-11-17)21-12-8-9-15-29(21)24/h5-16,28H,1-4H3
InChIKeyAMTCXGPQCYOWTQ-UHFFFAOYSA-N
XLogP5.54
TPSA38.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.31
LogP ≤ 55.54
H-Bond Donors ≤ 51
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 11-phenyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10H-indolizino[2,3-b]indole?
The IUPAC name of 11-phenyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10H-indolizino[2,3-b]indole (CID 142731237) is 11-phenyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10H-indolizino[2,3-b]indole.
What is the SMILES notation for 11-phenyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10H-indolizino[2,3-b]indole?
The canonical SMILES for 11-phenyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10H-indolizino[2,3-b]indole is CC1(C)OB(c2ccc3[nH]c4c(-c5ccccc5)c5ccccn5c4c3c2)OC1(C)C.
What is the InChIKey of 11-phenyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10H-indolizino[2,3-b]indole?
The InChIKey is AMTCXGPQCYOWTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BN2O2/c1-25(2)26(3,4)31-27(30-25)18-13-14-20-19(16-18)24-23(28-20)22(17-10-6-5-7-11-17)21-12-8-9-15-29(21)24/h5-16,28H,1-4H3.
What are the key properties of 11-phenyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10H-indolizino[2,3-b]indole?
11-phenyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10H-indolizino[2,3-b]indole has a molecular weight of 408.31 g/mol, XLogP of 5.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-phenyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-10H-indolizino[2,3-b]indole is sourced from PubChem (CID 142731237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).