10-benzo[b][1]benzoborol-5-yl-1,5,9-trimethylphenazine

C27H23BN2 — CID 168759683

IUPAC10-benzo[b][1]benzoborol-5-yl-1,5,9-trimethylphenazine
SMILESCc1cccc2c1N(B1c3ccccc3-c3ccccc31)c1c(C)cccc1N2C
InChIInChI=1S/C27H23BN2/c1-18-10-8-16-24-26(18)30(27-19(2)11-9-17-25(27)29(24)3)28-22-14-6-4-12-20(22)21-13-5-7-15-23(21)28/h4-17H,1-3H3
InChIKeyYTQUUTPLZBIVLP-UHFFFAOYSA-N
MW386.31 g/mol
LogP5.31
Rot. Bonds1

About 10-benzo[b][1]benzoborol-5-yl-1,5,9-trimethylphenazine

10-benzo[b][1]benzoborol-5-yl-1,5,9-trimethylphenazine (PubChem CID 168759683) has the molecular formula C27H23BN2 and a molecular weight of 386.31 g/mol. Its IUPAC name is 10-benzo[b][1]benzoborol-5-yl-1,5,9-trimethylphenazine.

Molecular Properties

Compound Name10-benzo[b][1]benzoborol-5-yl-1,5,9-trimethylphenazine
PubChem CID168759683
Molecular FormulaC27H23BN2
Molecular Weight386.31 g/mol
Exact Mass386.20
IUPAC Name10-benzo[b][1]benzoborol-5-yl-1,5,9-trimethylphenazine
SMILESCc1cccc2c1N(B1c3ccccc3-c3ccccc31)c1c(C)cccc1N2C
InChIInChI=1S/C27H23BN2/c1-18-10-8-16-24-26(18)30(27-19(2)11-9-17-25(27)29(24)3)28-22-14-6-4-12-20(22)21-13-5-7-15-23(21)28/h4-17H,1-3H3
InChIKeyYTQUUTPLZBIVLP-UHFFFAOYSA-N
XLogP5.31
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.31
LogP ≤ 55.31
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 10-benzo[b][1]benzoborol-5-yl-1,5,9-trimethylphenazine?
The IUPAC name of 10-benzo[b][1]benzoborol-5-yl-1,5,9-trimethylphenazine (CID 168759683) is 10-benzo[b][1]benzoborol-5-yl-1,5,9-trimethylphenazine.
What is the SMILES notation for 10-benzo[b][1]benzoborol-5-yl-1,5,9-trimethylphenazine?
The canonical SMILES for 10-benzo[b][1]benzoborol-5-yl-1,5,9-trimethylphenazine is Cc1cccc2c1N(B1c3ccccc3-c3ccccc31)c1c(C)cccc1N2C.
What is the InChIKey of 10-benzo[b][1]benzoborol-5-yl-1,5,9-trimethylphenazine?
The InChIKey is YTQUUTPLZBIVLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23BN2/c1-18-10-8-16-24-26(18)30(27-19(2)11-9-17-25(27)29(24)3)28-22-14-6-4-12-20(22)21-13-5-7-15-23(21)28/h4-17H,1-3H3.
What are the key properties of 10-benzo[b][1]benzoborol-5-yl-1,5,9-trimethylphenazine?
10-benzo[b][1]benzoborol-5-yl-1,5,9-trimethylphenazine has a molecular weight of 386.31 g/mol, XLogP of 5.31, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-benzo[b][1]benzoborol-5-yl-1,5,9-trimethylphenazine is sourced from PubChem (CID 168759683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).