5-[2,6-di(propan-2-yl)phenyl]-1,10-dimethyl-6-phenylimidazo[1,2-c][1,3,2]benzodiazaborinin-4-ium

C29H33BN3+ — CID 155791450

IUPAC5-[2,6-di(propan-2-yl)phenyl]-1,10-dimethyl-6-phenylimidazo[1,2-c][1,3,2]benzodiazaborinin-4-ium
SMILESCc1cccc2c1-c1n(C)cc[n+]1B(c1c(C(C)C)cccc1C(C)C)N2c1ccccc1
InChIInChI=1S/C29H33BN3/c1-20(2)24-15-11-16-25(21(3)4)28(24)30-32-19-18-31(6)29(32)27-22(5)12-10-17-26(27)33(30)23-13-8-7-9-14-23/h7-21H,1-6H3/q+1
InChIKeyDJAGAFLYYHTEFK-UHFFFAOYSA-N
MW434.42 g/mol
LogP5.93
Rot. Bonds4

About 5-[2,6-di(propan-2-yl)phenyl]-1,10-dimethyl-6-phenylimidazo[1,2-c][1,3,2]benzodiazaborinin-4-ium

5-[2,6-di(propan-2-yl)phenyl]-1,10-dimethyl-6-phenylimidazo[1,2-c][1,3,2]benzodiazaborinin-4-ium (PubChem CID 155791450) has the molecular formula C29H33BN3+ and a molecular weight of 434.42 g/mol. Its IUPAC name is 5-[2,6-di(propan-2-yl)phenyl]-1,10-dimethyl-6-phenylimidazo[1,2-c][1,3,2]benzodiazaborinin-4-ium.

Molecular Properties

Compound Name5-[2,6-di(propan-2-yl)phenyl]-1,10-dimethyl-6-phenylimidazo[1,2-c][1,3,2]benzodiazaborinin-4-ium
PubChem CID155791450
Molecular FormulaC29H33BN3+
Molecular Weight434.42 g/mol
Exact Mass434.28
IUPAC Name5-[2,6-di(propan-2-yl)phenyl]-1,10-dimethyl-6-phenylimidazo[1,2-c][1,3,2]benzodiazaborinin-4-ium
SMILESCc1cccc2c1-c1n(C)cc[n+]1B(c1c(C(C)C)cccc1C(C)C)N2c1ccccc1
InChIInChI=1S/C29H33BN3/c1-20(2)24-15-11-16-25(21(3)4)28(24)30-32-19-18-31(6)29(32)27-22(5)12-10-17-26(27)33(30)23-13-8-7-9-14-23/h7-21H,1-6H3/q+1
InChIKeyDJAGAFLYYHTEFK-UHFFFAOYSA-N
XLogP5.93
TPSA12.05 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.42
LogP ≤ 55.93
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 5-[2,6-di(propan-2-yl)phenyl]-1,10-dimethyl-6-phenylimidazo[1,2-c][1,3,2]benzodiazaborinin-4-ium?
The IUPAC name of 5-[2,6-di(propan-2-yl)phenyl]-1,10-dimethyl-6-phenylimidazo[1,2-c][1,3,2]benzodiazaborinin-4-ium (CID 155791450) is 5-[2,6-di(propan-2-yl)phenyl]-1,10-dimethyl-6-phenylimidazo[1,2-c][1,3,2]benzodiazaborinin-4-ium.
What is the SMILES notation for 5-[2,6-di(propan-2-yl)phenyl]-1,10-dimethyl-6-phenylimidazo[1,2-c][1,3,2]benzodiazaborinin-4-ium?
The canonical SMILES for 5-[2,6-di(propan-2-yl)phenyl]-1,10-dimethyl-6-phenylimidazo[1,2-c][1,3,2]benzodiazaborinin-4-ium is Cc1cccc2c1-c1n(C)cc[n+]1B(c1c(C(C)C)cccc1C(C)C)N2c1ccccc1.
What is the InChIKey of 5-[2,6-di(propan-2-yl)phenyl]-1,10-dimethyl-6-phenylimidazo[1,2-c][1,3,2]benzodiazaborinin-4-ium?
The InChIKey is DJAGAFLYYHTEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33BN3/c1-20(2)24-15-11-16-25(21(3)4)28(24)30-32-19-18-31(6)29(32)27-22(5)12-10-17-26(27)33(30)23-13-8-7-9-14-23/h7-21H,1-6H3/q+1.
What are the key properties of 5-[2,6-di(propan-2-yl)phenyl]-1,10-dimethyl-6-phenylimidazo[1,2-c][1,3,2]benzodiazaborinin-4-ium?
5-[2,6-di(propan-2-yl)phenyl]-1,10-dimethyl-6-phenylimidazo[1,2-c][1,3,2]benzodiazaborinin-4-ium has a molecular weight of 434.42 g/mol, XLogP of 5.93, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,6-di(propan-2-yl)phenyl]-1,10-dimethyl-6-phenylimidazo[1,2-c][1,3,2]benzodiazaborinin-4-ium is sourced from PubChem (CID 155791450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).