10-(2,6-dimethylphenyl)benzo[b][1,4]benzazaborinin-5-amine

C20H19BN2 — CID 174042487

IUPAC10-(2,6-dimethylphenyl)benzo[b][1,4]benzazaborinin-5-amine
SMILESCc1cccc(C)c1B1c2ccccc2N(N)c2ccccc21
InChIInChI=1S/C20H19BN2/c1-14-8-7-9-15(2)20(14)21-16-10-3-5-12-18(16)23(22)19-13-6-4-11-17(19)21/h3-13H,22H2,1-2H3
InChIKeyLHXBNFXKVSGHMH-UHFFFAOYSA-N
MW298.20 g/mol
LogP2.14
Rot. Bonds1

About 10-(2,6-dimethylphenyl)benzo[b][1,4]benzazaborinin-5-amine

10-(2,6-dimethylphenyl)benzo[b][1,4]benzazaborinin-5-amine (PubChem CID 174042487) has the molecular formula C20H19BN2 and a molecular weight of 298.20 g/mol. Its IUPAC name is 10-(2,6-dimethylphenyl)benzo[b][1,4]benzazaborinin-5-amine.

Molecular Properties

Compound Name10-(2,6-dimethylphenyl)benzo[b][1,4]benzazaborinin-5-amine
PubChem CID174042487
Molecular FormulaC20H19BN2
Molecular Weight298.20 g/mol
Exact Mass298.16
IUPAC Name10-(2,6-dimethylphenyl)benzo[b][1,4]benzazaborinin-5-amine
SMILESCc1cccc(C)c1B1c2ccccc2N(N)c2ccccc21
InChIInChI=1S/C20H19BN2/c1-14-8-7-9-15(2)20(14)21-16-10-3-5-12-18(16)23(22)19-13-6-4-11-17(19)21/h3-13H,22H2,1-2H3
InChIKeyLHXBNFXKVSGHMH-UHFFFAOYSA-N
XLogP2.14
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.20
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}

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Related Compounds

10-[2,6-dimethyl-4-(10-phenylphenazin-5-yl)phenyl]-5-[4-(10-phenylphenazin-5-yl)phenyl]benzo[b][1,4]benzazaborinine
CID 153468675
3-[5,10-bis(2,6-dimethylphenyl)boranthren-2-yl]-1-methyl-2-(2-methylphenyl)pyrazol-1-ium
CID 149058186
3-methyl-5-(2-methylphenyl)-12,16,22-triphenyl-12,16,22-triaza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17,19,21(29),23,25,27-dodecaene
CID 174110828
8-(2,3-dimethylphenyl)-14-(3,4-dimethylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 158731890
10-(2,6-dimethylphenyl)-2-[[3-methyl-2-(3-methyl-5-phenylbenzo[b][1,4]benzazaborinin-10-yl)phenyl]methyl]-5-phenylbenzo[b][1,4]benzazaborinine
CID 174024107
8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
CID 162505107
5,10-bis(2,6-dimethylphenyl)-2-[4-(2-phenyl-4-pyridinyl)phenyl]benzo[b][1,4]benzazaborinine
CID 147840490
4-methyl-2-aza-14-boraheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(24),3,5,7,9,11,13(26),15,17,19,21(25),22-dodecaene
CID 157439323
8-cyclohexa-1,5-dien-1-yl-14-(2-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 174139654
1-[5,10-bis(2,6-dimethylphenyl)-1-methylboranthren-2-yl]-2-methylpyrazol-2-ium
CID 153276276
10-(2,6-diphenylphenyl)-5-methylbenzo[b][1,4]benzazaborinine
CID 165160574
1,3-bis(2,6-dimethylphenyl)-1,3,2-benzodiazaborol-2-amine
CID 177454514

Frequently Asked Questions

What is the IUPAC name of 10-(2,6-dimethylphenyl)benzo[b][1,4]benzazaborinin-5-amine?
The IUPAC name of 10-(2,6-dimethylphenyl)benzo[b][1,4]benzazaborinin-5-amine (CID 174042487) is 10-(2,6-dimethylphenyl)benzo[b][1,4]benzazaborinin-5-amine.
What is the SMILES notation for 10-(2,6-dimethylphenyl)benzo[b][1,4]benzazaborinin-5-amine?
The canonical SMILES for 10-(2,6-dimethylphenyl)benzo[b][1,4]benzazaborinin-5-amine is Cc1cccc(C)c1B1c2ccccc2N(N)c2ccccc21.
What is the InChIKey of 10-(2,6-dimethylphenyl)benzo[b][1,4]benzazaborinin-5-amine?
The InChIKey is LHXBNFXKVSGHMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BN2/c1-14-8-7-9-15(2)20(14)21-16-10-3-5-12-18(16)23(22)19-13-6-4-11-17(19)21/h3-13H,22H2,1-2H3.
What are the key properties of 10-(2,6-dimethylphenyl)benzo[b][1,4]benzazaborinin-5-amine?
10-(2,6-dimethylphenyl)benzo[b][1,4]benzazaborinin-5-amine has a molecular weight of 298.20 g/mol, XLogP of 2.14, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2,6-dimethylphenyl)benzo[b][1,4]benzazaborinin-5-amine is sourced from PubChem (CID 174042487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).