[4-(3,5-dimethylphenyl)phenyl]-(2,3,4,6-tetramethylphenyl)-(2,4,6-trimethylphenyl)borane

C33H37B — CID 163998435

IUPAC[4-(3,5-dimethylphenyl)phenyl]-(2,3,4,6-tetramethylphenyl)-(2,4,6-trimethylphenyl)borane
SMILESCc1cc(C)cc(-c2ccc(B(c3c(C)cc(C)cc3C)c3c(C)cc(C)c(C)c3C)cc2)c1
InChIInChI=1S/C33H37B/c1-20-14-21(2)18-30(17-20)29-10-12-31(13-11-29)34(32-24(5)15-22(3)16-25(32)6)33-26(7)19-23(4)27(8)28(33)9/h10-19H,1-9H3
InChIKeyUGUDNYZUJATKDS-UHFFFAOYSA-N
MW444.47 g/mol
LogP6.65
Rot. Bonds4

About [4-(3,5-dimethylphenyl)phenyl]-(2,3,4,6-tetramethylphenyl)-(2,4,6-trimethylphenyl)borane

[4-(3,5-dimethylphenyl)phenyl]-(2,3,4,6-tetramethylphenyl)-(2,4,6-trimethylphenyl)borane (PubChem CID 163998435) has the molecular formula C33H37B and a molecular weight of 444.47 g/mol. Its IUPAC name is [4-(3,5-dimethylphenyl)phenyl]-(2,3,4,6-tetramethylphenyl)-(2,4,6-trimethylphenyl)borane.

Molecular Properties

Compound Name[4-(3,5-dimethylphenyl)phenyl]-(2,3,4,6-tetramethylphenyl)-(2,4,6-trimethylphenyl)borane
PubChem CID163998435
Molecular FormulaC33H37B
Molecular Weight444.47 g/mol
Exact Mass444.30
IUPAC Name[4-(3,5-dimethylphenyl)phenyl]-(2,3,4,6-tetramethylphenyl)-(2,4,6-trimethylphenyl)borane
SMILESCc1cc(C)cc(-c2ccc(B(c3c(C)cc(C)cc3C)c3c(C)cc(C)c(C)c3C)cc2)c1
InChIInChI=1S/C33H37B/c1-20-14-21(2)18-30(17-20)29-10-12-31(13-11-29)34(32-24(5)15-22(3)16-25(32)6)33-26(7)19-23(4)27(8)28(33)9/h10-19H,1-9H3
InChIKeyUGUDNYZUJATKDS-UHFFFAOYSA-N
XLogP6.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.47
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

bis(2,4,6-trimethylphenyl)-[4-[4-(2,4,6-trimethylphenyl)phenyl]phenyl]borane
CID 102047135
[4-[8-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]naphthalen-1-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane
CID 102031859
2-(3,5-dimethylphenyl)-1,3,4,5-tetramethylbenzene
CID 171799163
1-[4-[3,5-bis(4-methylphenyl)phenyl]phenyl]-3,5-dimethylbenzene
CID 58892382
[3-[3-bis[2,6-dimethyl-4-(4-phenylphenyl)phenyl]boranyl-2,4-dimethylphenyl]-2,6-dimethylphenyl]-bis[2,6-dimethyl-4-(4-phenylphenyl)phenyl]borane
CID 59622751
[4-[7-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-9,9-diphenylfluoren-2-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane
CID 102599898
4-[4-bis(2,4,6-trimethylphenyl)boranyl-3,5-dimethylphenyl]-N,N-diphenylaniline
CID 102186845
1-methyl-3-[3-methyl-5-(4-methylphenyl)phenyl]-5-(4-methylphenyl)benzene
CID 58892368
[6-bis(2,4,6-trimethylphenyl)boranyl-9,9'-spirobi[fluorene]-3-yl]-bis(2,4,6-trimethylphenyl)borane
CID 123559621
1,2,3,5-tetramethyl-4-[4-(4-methylphenyl)phenyl]benzene
CID 144579538
1,2,3,4-tetramethylbenzene;bis(1,2,3,5-tetramethylbenzene)
CID 158514008
[4-(4-carbazol-9-ylphenyl)-2,3,5,6-tetramethylphenyl]-bis(2,4,6-trimethylphenyl)borane
CID 143123585

Frequently Asked Questions

What is the IUPAC name of [4-(3,5-dimethylphenyl)phenyl]-(2,3,4,6-tetramethylphenyl)-(2,4,6-trimethylphenyl)borane?
The IUPAC name of [4-(3,5-dimethylphenyl)phenyl]-(2,3,4,6-tetramethylphenyl)-(2,4,6-trimethylphenyl)borane (CID 163998435) is [4-(3,5-dimethylphenyl)phenyl]-(2,3,4,6-tetramethylphenyl)-(2,4,6-trimethylphenyl)borane.
What is the SMILES notation for [4-(3,5-dimethylphenyl)phenyl]-(2,3,4,6-tetramethylphenyl)-(2,4,6-trimethylphenyl)borane?
The canonical SMILES for [4-(3,5-dimethylphenyl)phenyl]-(2,3,4,6-tetramethylphenyl)-(2,4,6-trimethylphenyl)borane is Cc1cc(C)cc(-c2ccc(B(c3c(C)cc(C)cc3C)c3c(C)cc(C)c(C)c3C)cc2)c1.
What is the InChIKey of [4-(3,5-dimethylphenyl)phenyl]-(2,3,4,6-tetramethylphenyl)-(2,4,6-trimethylphenyl)borane?
The InChIKey is UGUDNYZUJATKDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37B/c1-20-14-21(2)18-30(17-20)29-10-12-31(13-11-29)34(32-24(5)15-22(3)16-25(32)6)33-26(7)19-23(4)27(8)28(33)9/h10-19H,1-9H3.
What are the key properties of [4-(3,5-dimethylphenyl)phenyl]-(2,3,4,6-tetramethylphenyl)-(2,4,6-trimethylphenyl)borane?
[4-(3,5-dimethylphenyl)phenyl]-(2,3,4,6-tetramethylphenyl)-(2,4,6-trimethylphenyl)borane has a molecular weight of 444.47 g/mol, XLogP of 6.65, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,5-dimethylphenyl)phenyl]-(2,3,4,6-tetramethylphenyl)-(2,4,6-trimethylphenyl)borane is sourced from PubChem (CID 163998435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).