5,10-bis(2,6-dimethylphenyl)-1-(6-phenyl-3-pyridinyl)benzo[b][1,4]benzazaborinine

C39H33BN2 — CID 153276256

IUPAC5,10-bis(2,6-dimethylphenyl)-1-(6-phenyl-3-pyridinyl)benzo[b][1,4]benzazaborinine
SMILESCc1cccc(C)c1B1c2ccccc2N(c2c(C)cccc2C)c2cccc(-c3ccc(-c4ccccc4)nc3)c21
InChIInChI=1S/C39H33BN2/c1-26-13-10-14-27(2)37(26)40-33-20-8-9-21-35(33)42(39-28(3)15-11-16-29(39)4)36-22-12-19-32(38(36)40)31-23-24-34(41-25-31)30-17-6-5-7-18-30/h5-25H,1-4H3
InChIKeyRABQNHCRBNQLCI-UHFFFAOYSA-N
MW540.52 g/mol
LogP7.95
Rot. Bonds4

About 5,10-bis(2,6-dimethylphenyl)-1-(6-phenyl-3-pyridinyl)benzo[b][1,4]benzazaborinine

5,10-bis(2,6-dimethylphenyl)-1-(6-phenyl-3-pyridinyl)benzo[b][1,4]benzazaborinine (PubChem CID 153276256) has the molecular formula C39H33BN2 and a molecular weight of 540.52 g/mol. Its IUPAC name is 5,10-bis(2,6-dimethylphenyl)-1-(6-phenyl-3-pyridinyl)benzo[b][1,4]benzazaborinine.

Molecular Properties

Compound Name5,10-bis(2,6-dimethylphenyl)-1-(6-phenyl-3-pyridinyl)benzo[b][1,4]benzazaborinine
PubChem CID153276256
Molecular FormulaC39H33BN2
Molecular Weight540.52 g/mol
Exact Mass540.27
IUPAC Name5,10-bis(2,6-dimethylphenyl)-1-(6-phenyl-3-pyridinyl)benzo[b][1,4]benzazaborinine
SMILESCc1cccc(C)c1B1c2ccccc2N(c2c(C)cccc2C)c2cccc(-c3ccc(-c4ccccc4)nc3)c21
InChIInChI=1S/C39H33BN2/c1-26-13-10-14-27(2)37(26)40-33-20-8-9-21-35(33)42(39-28(3)15-11-16-29(39)4)36-22-12-19-32(38(36)40)31-23-24-34(41-25-31)30-17-6-5-7-18-30/h5-25H,1-4H3
InChIKeyRABQNHCRBNQLCI-UHFFFAOYSA-N
XLogP7.95
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.52
LogP ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5,10-bis(2,6-dimethylphenyl)-1-(6-phenyl-3-pyridinyl)benzo[b][1,4]benzazaborinine;iridium;5-methyl-2-phenylpyridine
CID 153276255
5,10-bis(2,6-dimethylphenyl)-2-[4-(2-phenyl-4-pyridinyl)phenyl]benzo[b][1,4]benzazaborinine
CID 147840490
5,10-bis(2,6-dimethylphenyl)-4-(6-phenyl-3-pyridinyl)benzo[b][1,4]benzazaborinine;4-hydroxypent-3-en-2-one;iridium
CID 146957225
2-phenyl-5-[2-(trideuteriomethyl)phenyl]pyridine
CID 59546973
12,27-bis(2-phenylphenyl)-3,10,18,25-tetrakis(2,4,6-trimethylphenyl)-3,18-diaza-10,25-diboraoctacyclo[14.14.2.02,11.04,9.013,31.017,26.019,24.028,32]dotriaconta-1,4,6,8,11,13(31),14,16,19,21,23,26,28(32),29-tetradecaene
CID 169288481
3,12,18,27-tetrakis(2-phenylphenyl)-10,25-bis(2,4,6-trimethylphenyl)-3,18-diaza-10,25-diboraoctacyclo[14.14.2.02,11.04,9.013,31.017,26.019,24.028,32]dotriaconta-1,4,6,8,11,13(31),14,16,19,21,23,26,28(32),29-tetradecaene
CID 169288371
11-carbazol-9-yl-8,14-bis(2,6-diphenylphenyl)-4,18-bis(6-phenyl-3-pyridinyl)-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 170529869
9,22-bis(2,4,6-triphenylphenyl)-9,22-diaza-2,15-diboraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3,5,7,10,12,14(28),16,18,20,23,25-dodecaene
CID 166568299
5-[2-[3-[2-(3-methyl-2-phenylimidazol-4-yl)phenyl]-5-[2-[6-[3-(4-phenylphenyl)phenyl]-3-pyridinyl]phenyl]phenyl]phenyl]-2-phenylpyridine
CID 153458691
11-tert-butyl-8,14-bis(2,6-diphenylphenyl)-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 158286502
2-phenyl-5-[2-[3-[2-[6-(3-phenylphenyl)-3-pyridinyl]phenyl]-5-[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]pyridine
CID 134191385
10-(2,6-diphenylphenyl)-5-methylbenzo[b][1,4]benzazaborinine
CID 165160574

Frequently Asked Questions

What is the IUPAC name of 5,10-bis(2,6-dimethylphenyl)-1-(6-phenyl-3-pyridinyl)benzo[b][1,4]benzazaborinine?
The IUPAC name of 5,10-bis(2,6-dimethylphenyl)-1-(6-phenyl-3-pyridinyl)benzo[b][1,4]benzazaborinine (CID 153276256) is 5,10-bis(2,6-dimethylphenyl)-1-(6-phenyl-3-pyridinyl)benzo[b][1,4]benzazaborinine.
What is the SMILES notation for 5,10-bis(2,6-dimethylphenyl)-1-(6-phenyl-3-pyridinyl)benzo[b][1,4]benzazaborinine?
The canonical SMILES for 5,10-bis(2,6-dimethylphenyl)-1-(6-phenyl-3-pyridinyl)benzo[b][1,4]benzazaborinine is Cc1cccc(C)c1B1c2ccccc2N(c2c(C)cccc2C)c2cccc(-c3ccc(-c4ccccc4)nc3)c21.
What is the InChIKey of 5,10-bis(2,6-dimethylphenyl)-1-(6-phenyl-3-pyridinyl)benzo[b][1,4]benzazaborinine?
The InChIKey is RABQNHCRBNQLCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H33BN2/c1-26-13-10-14-27(2)37(26)40-33-20-8-9-21-35(33)42(39-28(3)15-11-16-29(39)4)36-22-12-19-32(38(36)40)31-23-24-34(41-25-31)30-17-6-5-7-18-30/h5-25H,1-4H3.
What are the key properties of 5,10-bis(2,6-dimethylphenyl)-1-(6-phenyl-3-pyridinyl)benzo[b][1,4]benzazaborinine?
5,10-bis(2,6-dimethylphenyl)-1-(6-phenyl-3-pyridinyl)benzo[b][1,4]benzazaborinine has a molecular weight of 540.52 g/mol, XLogP of 7.95, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10-bis(2,6-dimethylphenyl)-1-(6-phenyl-3-pyridinyl)benzo[b][1,4]benzazaborinine is sourced from PubChem (CID 153276256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).