2,8-dimethyl-5-phenyl-10-(2,4,6-trimethylphenyl)benzo[b][1,4]benzazaborinine

C29H28BN — CID 20746431

IUPAC2,8-dimethyl-5-phenyl-10-(2,4,6-trimethylphenyl)benzo[b][1,4]benzazaborinine
SMILESCc1cc(C)c(B2c3cc(C)ccc3N(c3ccccc3)c3ccc(C)cc32)c(C)c1
InChIInChI=1S/C29H28BN/c1-19-11-13-27-25(17-19)30(29-22(4)15-21(3)16-23(29)5)26-18-20(2)12-14-28(26)31(27)24-9-7-6-8-10-24/h6-18H,1-5H3
InChIKeyLFEYSBFYWRGQBS-UHFFFAOYSA-N
MW401.36 g/mol
LogP5.53
Rot. Bonds2

About 2,8-dimethyl-5-phenyl-10-(2,4,6-trimethylphenyl)benzo[b][1,4]benzazaborinine

2,8-dimethyl-5-phenyl-10-(2,4,6-trimethylphenyl)benzo[b][1,4]benzazaborinine (PubChem CID 20746431) has the molecular formula C29H28BN and a molecular weight of 401.36 g/mol. Its IUPAC name is 2,8-dimethyl-5-phenyl-10-(2,4,6-trimethylphenyl)benzo[b][1,4]benzazaborinine.

Molecular Properties

Compound Name2,8-dimethyl-5-phenyl-10-(2,4,6-trimethylphenyl)benzo[b][1,4]benzazaborinine
PubChem CID20746431
Molecular FormulaC29H28BN
Molecular Weight401.36 g/mol
Exact Mass401.23
IUPAC Name2,8-dimethyl-5-phenyl-10-(2,4,6-trimethylphenyl)benzo[b][1,4]benzazaborinine
SMILESCc1cc(C)c(B2c3cc(C)ccc3N(c3ccccc3)c3ccc(C)cc32)c(C)c1
InChIInChI=1S/C29H28BN/c1-19-11-13-27-25(17-19)30(29-22(4)15-21(3)16-23(29)5)26-18-20(2)12-14-28(26)31(27)24-9-7-6-8-10-24/h6-18H,1-5H3
InChIKeyLFEYSBFYWRGQBS-UHFFFAOYSA-N
XLogP5.53
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.36
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,6,38-triphenyl-13-(2,4,6-trimethylphenyl)-2,6,24,38-tetraza-13,17,31-triboraundecacyclo[37.3.1.03,16.05,14.07,12.017,42.018,23.024,41.025,30.031,40.032,37]tritetraconta-1(42),3(16),4,7,9,11,14,18,20,22,25,27,29,32,34,36,39(43),40-octadecaene
CID 162209043
11-(2,6-dimethylphenyl)-4,18-dimethyl-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 166005694
10-[2,6-dimethyl-4-(10-phenylphenazin-5-yl)phenyl]-5-[4-(10-phenylphenazin-5-yl)phenyl]benzo[b][1,4]benzazaborinine
CID 153468675
5,11,17-trimethyl-8,8-diphenyl-14-(2,4,6-trimethylphenyl)-1-aza-8-stanna-14-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
CID 153424975
8,14-bis(4-phenylphenyl)-4,11,18-tris(2,4,6-trimethylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 166005750
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
18,22-bis(4-methylphenyl)-12,28-diphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene
CID 142466941
1,2,3,7,8,9-hexakis-phenyl-4,6-bis(2,4,6-trimethylphenyl)-[1,4]azaborinino[3,2-g][1,4]benzazaborinine
CID 153320159
4-methyl-8-(4-methylphenyl)-11,18-bis(2-phenylpropan-2-yl)-14-[4-(2-phenylpropan-2-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
CID 168845374
25-methyl-21-(4-methylphenyl)-11,15-diphenyl-11,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene
CID 140927499
18-methyl-14-(4-methylphenyl)-8-phenyl-8,14-diaza-1-borahexacyclo[11.7.1.13,5.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene
CID 164944504
5,11,17-trimethyl-8,14-bis(2,3,4,6-tetramethylphenyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 153424946

Frequently Asked Questions

What is the IUPAC name of 2,8-dimethyl-5-phenyl-10-(2,4,6-trimethylphenyl)benzo[b][1,4]benzazaborinine?
The IUPAC name of 2,8-dimethyl-5-phenyl-10-(2,4,6-trimethylphenyl)benzo[b][1,4]benzazaborinine (CID 20746431) is 2,8-dimethyl-5-phenyl-10-(2,4,6-trimethylphenyl)benzo[b][1,4]benzazaborinine.
What is the SMILES notation for 2,8-dimethyl-5-phenyl-10-(2,4,6-trimethylphenyl)benzo[b][1,4]benzazaborinine?
The canonical SMILES for 2,8-dimethyl-5-phenyl-10-(2,4,6-trimethylphenyl)benzo[b][1,4]benzazaborinine is Cc1cc(C)c(B2c3cc(C)ccc3N(c3ccccc3)c3ccc(C)cc32)c(C)c1.
What is the InChIKey of 2,8-dimethyl-5-phenyl-10-(2,4,6-trimethylphenyl)benzo[b][1,4]benzazaborinine?
The InChIKey is LFEYSBFYWRGQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28BN/c1-19-11-13-27-25(17-19)30(29-22(4)15-21(3)16-23(29)5)26-18-20(2)12-14-28(26)31(27)24-9-7-6-8-10-24/h6-18H,1-5H3.
What are the key properties of 2,8-dimethyl-5-phenyl-10-(2,4,6-trimethylphenyl)benzo[b][1,4]benzazaborinine?
2,8-dimethyl-5-phenyl-10-(2,4,6-trimethylphenyl)benzo[b][1,4]benzazaborinine has a molecular weight of 401.36 g/mol, XLogP of 5.53, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-dimethyl-5-phenyl-10-(2,4,6-trimethylphenyl)benzo[b][1,4]benzazaborinine is sourced from PubChem (CID 20746431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).