5-[2,6-bis(3,5-dimethylphenyl)phenyl]-6-(3,5-dimethylphenyl)-2,4-dimethylbenzo[b][1]benzoborole

C44H41B — CID 101218148

IUPAC5-[2,6-bis(3,5-dimethylphenyl)phenyl]-6-(3,5-dimethylphenyl)-2,4-dimethylbenzo[b][1]benzoborole
SMILESCc1cc(C)cc(-c2cccc(-c3cc(C)cc(C)c3)c2B2c3c(C)cc(C)cc3-c3cccc(-c4cc(C)cc(C)c4)c32)c1
InChIInChI=1S/C44H41B/c1-26-15-27(2)20-34(19-26)37-11-9-12-38(35-21-28(3)16-29(4)22-35)43(37)45-42-33(8)18-32(7)25-41(42)40-14-10-13-39(44(40)45)36-23-30(5)17-31(6)24-36/h9-25H,1-8H3
InChIKeyNNSBBFAAHKGACL-UHFFFAOYSA-N
MW580.62 g/mol
LogP9.65
Rot. Bonds4

About 5-[2,6-bis(3,5-dimethylphenyl)phenyl]-6-(3,5-dimethylphenyl)-2,4-dimethylbenzo[b][1]benzoborole

5-[2,6-bis(3,5-dimethylphenyl)phenyl]-6-(3,5-dimethylphenyl)-2,4-dimethylbenzo[b][1]benzoborole (PubChem CID 101218148) has the molecular formula C44H41B and a molecular weight of 580.62 g/mol. Its IUPAC name is 5-[2,6-bis(3,5-dimethylphenyl)phenyl]-6-(3,5-dimethylphenyl)-2,4-dimethylbenzo[b][1]benzoborole.

Molecular Properties

Compound Name5-[2,6-bis(3,5-dimethylphenyl)phenyl]-6-(3,5-dimethylphenyl)-2,4-dimethylbenzo[b][1]benzoborole
PubChem CID101218148
Molecular FormulaC44H41B
Molecular Weight580.62 g/mol
Exact Mass580.33
IUPAC Name5-[2,6-bis(3,5-dimethylphenyl)phenyl]-6-(3,5-dimethylphenyl)-2,4-dimethylbenzo[b][1]benzoborole
SMILESCc1cc(C)cc(-c2cccc(-c3cc(C)cc(C)c3)c2B2c3c(C)cc(C)cc3-c3cccc(-c4cc(C)cc(C)c4)c32)c1
InChIInChI=1S/C44H41B/c1-26-15-27(2)20-34(19-26)37-11-9-12-38(35-21-28(3)16-29(4)22-35)43(37)45-42-33(8)18-32(7)25-41(42)40-14-10-13-39(44(40)45)36-23-30(5)17-31(6)24-36/h9-25H,1-8H3
InChIKeyNNSBBFAAHKGACL-UHFFFAOYSA-N
XLogP9.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.62
LogP ≤ 59.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 5-[2,6-bis(3,5-dimethylphenyl)phenyl]-6-(3,5-dimethylphenyl)-2,4-dimethylbenzo[b][1]benzoborole with MolForge

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Related Compounds

1,3-dimethyl-5-(2-methylphenyl)benzene
CID 12639839
3,29-diphenyl-1-boraheptacyclo[16.12.1.02,7.08,13.014,31.019,24.025,30]hentriaconta-2,4,6,8,10,12,14(31),15,17,19,21,23,25,27,29-pentadecaene
CID 176803354
11-(2,4,6-trimethylphenyl)-11-borapentacyclo[10.7.1.12,6.016,20.010,21]henicosa-1(19),2,4,6,8,10(21),12(20),13,15,17-decaene
CID 134849575
3-(3,5-dimethylphenyl)-2-methylaniline
CID 107626341
4,6-dimethyl-8-(2,4,6-trimethylphenyl)-8-borahexacyclo[17.3.1.02,7.09,22.012,21.015,20]tricosa-1(23),2,4,6,9(22),10,12(21),13,15(20),16,18-undecaene
CID 169288148
1-[3-(3,5-dimethylphenyl)phenyl]-3,5-diphenylbenzene;1,2,5-trimethyl-3-[3-[3-phenyl-5-[3-(2,3,5-trimethylphenyl)phenyl]phenyl]phenyl]benzene
CID 159646654
1,3,5-tris[3-(3,5-dimethylphenyl)phenyl]benzene
CID 140841473
3,23-dimethyl-1-boraheptacyclo[13.9.1.12,6.116,20.011,25.010,27.024,26]heptacosa-2,4,6(27),7,9,11(25),12,14,16,18,20(26),21,23-tridecaene
CID 158956052
1,3-dimethyl-5-(3-methylphenyl)benzene;1-methyl-2-(3-methylphenyl)benzene
CID 143743281
2-N,3-N-bis[2,6-bis(3,5-dimethylphenyl)phenyl]butane-2,3-diimine
CID 101105099
1-(3,5-dimethylphenyl)-6-methylnaphthalene
CID 140744317
2-[2-[[2,6-bis(2,4,6-trimethylphenyl)phenyl]ditellanyl]-3-(2,4,6-trimethylphenyl)phenyl]-1,3,5-trimethylbenzene
CID 101453137

Frequently Asked Questions

What is the IUPAC name of 5-[2,6-bis(3,5-dimethylphenyl)phenyl]-6-(3,5-dimethylphenyl)-2,4-dimethylbenzo[b][1]benzoborole?
The IUPAC name of 5-[2,6-bis(3,5-dimethylphenyl)phenyl]-6-(3,5-dimethylphenyl)-2,4-dimethylbenzo[b][1]benzoborole (CID 101218148) is 5-[2,6-bis(3,5-dimethylphenyl)phenyl]-6-(3,5-dimethylphenyl)-2,4-dimethylbenzo[b][1]benzoborole.
What is the SMILES notation for 5-[2,6-bis(3,5-dimethylphenyl)phenyl]-6-(3,5-dimethylphenyl)-2,4-dimethylbenzo[b][1]benzoborole?
The canonical SMILES for 5-[2,6-bis(3,5-dimethylphenyl)phenyl]-6-(3,5-dimethylphenyl)-2,4-dimethylbenzo[b][1]benzoborole is Cc1cc(C)cc(-c2cccc(-c3cc(C)cc(C)c3)c2B2c3c(C)cc(C)cc3-c3cccc(-c4cc(C)cc(C)c4)c32)c1.
What is the InChIKey of 5-[2,6-bis(3,5-dimethylphenyl)phenyl]-6-(3,5-dimethylphenyl)-2,4-dimethylbenzo[b][1]benzoborole?
The InChIKey is NNSBBFAAHKGACL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H41B/c1-26-15-27(2)20-34(19-26)37-11-9-12-38(35-21-28(3)16-29(4)22-35)43(37)45-42-33(8)18-32(7)25-41(42)40-14-10-13-39(44(40)45)36-23-30(5)17-31(6)24-36/h9-25H,1-8H3.
What are the key properties of 5-[2,6-bis(3,5-dimethylphenyl)phenyl]-6-(3,5-dimethylphenyl)-2,4-dimethylbenzo[b][1]benzoborole?
5-[2,6-bis(3,5-dimethylphenyl)phenyl]-6-(3,5-dimethylphenyl)-2,4-dimethylbenzo[b][1]benzoborole has a molecular weight of 580.62 g/mol, XLogP of 9.65, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,6-bis(3,5-dimethylphenyl)phenyl]-6-(3,5-dimethylphenyl)-2,4-dimethylbenzo[b][1]benzoborole is sourced from PubChem (CID 101218148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).