bis(2,4,6-trimethylphenyl)-[4-[4-(2,4,6-trimethylphenyl)phenyl]phenyl]borane

C39H41B — CID 102047135

IUPACbis(2,4,6-trimethylphenyl)-[4-[4-(2,4,6-trimethylphenyl)phenyl]phenyl]borane
SMILESCc1cc(C)c(B(c2ccc(-c3ccc(-c4c(C)cc(C)cc4C)cc3)cc2)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C39H41B/c1-24-18-27(4)37(28(5)19-24)35-12-10-33(11-13-35)34-14-16-36(17-15-34)40(38-29(6)20-25(2)21-30(38)7)39-31(8)22-26(3)23-32(39)9/h10-23H,1-9H3
InChIKeyUXXRIMQNQWDPSO-UHFFFAOYSA-N
MW520.57 g/mol
LogP8.31
Rot. Bonds5

About bis(2,4,6-trimethylphenyl)-[4-[4-(2,4,6-trimethylphenyl)phenyl]phenyl]borane

bis(2,4,6-trimethylphenyl)-[4-[4-(2,4,6-trimethylphenyl)phenyl]phenyl]borane (PubChem CID 102047135) has the molecular formula C39H41B and a molecular weight of 520.57 g/mol. Its IUPAC name is bis(2,4,6-trimethylphenyl)-[4-[4-(2,4,6-trimethylphenyl)phenyl]phenyl]borane.

Molecular Properties

Compound Namebis(2,4,6-trimethylphenyl)-[4-[4-(2,4,6-trimethylphenyl)phenyl]phenyl]borane
PubChem CID102047135
Molecular FormulaC39H41B
Molecular Weight520.57 g/mol
Exact Mass520.33
IUPAC Namebis(2,4,6-trimethylphenyl)-[4-[4-(2,4,6-trimethylphenyl)phenyl]phenyl]borane
SMILESCc1cc(C)c(B(c2ccc(-c3ccc(-c4c(C)cc(C)cc4C)cc3)cc2)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C39H41B/c1-24-18-27(4)37(28(5)19-24)35-12-10-33(11-13-35)34-14-16-36(17-15-34)40(38-29(6)20-25(2)21-30(38)7)39-31(8)22-26(3)23-32(39)9/h10-23H,1-9H3
InChIKeyUXXRIMQNQWDPSO-UHFFFAOYSA-N
XLogP8.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.57
LogP ≤ 58.31
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

[4-(3,5-dimethylphenyl)phenyl]-(2,3,4,6-tetramethylphenyl)-(2,4,6-trimethylphenyl)borane
CID 163998435
[4-[8-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]naphthalen-1-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane
CID 102031859
2-(4-iodophenyl)-1,3,5-trimethylbenzene
CID 71396711
1,4-diphenyl-2,3,5,6-tetrakis[4-(2,4,6-trimethylphenyl)phenyl]benzene
CID 135033708
[4-[7-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-9,9-diphenylfluoren-2-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane
CID 102599898
[4-[2-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-11,17-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,12,14,16-octaen-9-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane
CID 59211458
4-[4-bis(2,4,6-trimethylphenyl)boranyl-3,5-dimethylphenyl]-N,N-diphenylaniline
CID 102186845
[7-bis(2,4,6-trimethylphenyl)boranyl-2',7'-ditert-butyl-9,9'-spirobi[fluorene]-2-yl]-bis(2,4,6-trimethylphenyl)borane
CID 22389524
[10-bis[10-bis(2,4,6-trimethylphenyl)boranylanthracen-9-yl]boranylanthracen-9-yl]-bis[10-bis(2,4,6-trimethylphenyl)boranylanthracen-9-yl]borane
CID 102241957
4-[10-bis(2,4,6-trimethylphenyl)boranylanthracen-9-yl]-N-phenylaniline
CID 101137265
[6-bis(2,4,6-trimethylphenyl)boranyl-9,9'-spirobi[fluorene]-3-yl]-bis(2,4,6-trimethylphenyl)borane
CID 123559621
5-(2,4,6-trimethylphenyl)benzene-1,3-diol
CID 101299183

Frequently Asked Questions

What is the IUPAC name of bis(2,4,6-trimethylphenyl)-[4-[4-(2,4,6-trimethylphenyl)phenyl]phenyl]borane?
The IUPAC name of bis(2,4,6-trimethylphenyl)-[4-[4-(2,4,6-trimethylphenyl)phenyl]phenyl]borane (CID 102047135) is bis(2,4,6-trimethylphenyl)-[4-[4-(2,4,6-trimethylphenyl)phenyl]phenyl]borane.
What is the SMILES notation for bis(2,4,6-trimethylphenyl)-[4-[4-(2,4,6-trimethylphenyl)phenyl]phenyl]borane?
The canonical SMILES for bis(2,4,6-trimethylphenyl)-[4-[4-(2,4,6-trimethylphenyl)phenyl]phenyl]borane is Cc1cc(C)c(B(c2ccc(-c3ccc(-c4c(C)cc(C)cc4C)cc3)cc2)c2c(C)cc(C)cc2C)c(C)c1.
What is the InChIKey of bis(2,4,6-trimethylphenyl)-[4-[4-(2,4,6-trimethylphenyl)phenyl]phenyl]borane?
The InChIKey is UXXRIMQNQWDPSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41B/c1-24-18-27(4)37(28(5)19-24)35-12-10-33(11-13-35)34-14-16-36(17-15-34)40(38-29(6)20-25(2)21-30(38)7)39-31(8)22-26(3)23-32(39)9/h10-23H,1-9H3.
What are the key properties of bis(2,4,6-trimethylphenyl)-[4-[4-(2,4,6-trimethylphenyl)phenyl]phenyl]borane?
bis(2,4,6-trimethylphenyl)-[4-[4-(2,4,6-trimethylphenyl)phenyl]phenyl]borane has a molecular weight of 520.57 g/mol, XLogP of 8.31, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,4,6-trimethylphenyl)-[4-[4-(2,4,6-trimethylphenyl)phenyl]phenyl]borane is sourced from PubChem (CID 102047135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).