[6-bis(2,4,6-trimethylphenyl)boranyldibenzofuran-4-yl]-bis(2,4,6-trimethylphenyl)borane;toluene

C55H58B2O — CID 139105726

IUPAC[6-bis(2,4,6-trimethylphenyl)boranyldibenzofuran-4-yl]-bis(2,4,6-trimethylphenyl)borane;toluene
SMILESCc1cc(C)c(B(c2c(C)cc(C)cc2C)c2cccc3c2oc2c(B(c4c(C)cc(C)cc4C)c4c(C)cc(C)cc4C)cccc23)c(C)c1.Cc1ccccc1
InChIInChI=1S/C48H50B2O.C7H8/c1-27-19-31(5)43(32(6)20-27)49(44-33(7)21-28(2)22-34(44)8)41-17-13-15-39-40-16-14-18-42(48(40)51-47(39)41)50(45-35(9)23-29(3)24-36(45)10)46-37(11)25-30(4)26-38(46)12;1-7-5-3-2-4-6-7/h13-26H,1-12H3;2-6H,1H3
InChIKeyQDDRUOSIWCWZHQ-UHFFFAOYSA-N
MW756.69 g/mol
LogP10.31
Rot. Bonds6

About [6-bis(2,4,6-trimethylphenyl)boranyldibenzofuran-4-yl]-bis(2,4,6-trimethylphenyl)borane;toluene

[6-bis(2,4,6-trimethylphenyl)boranyldibenzofuran-4-yl]-bis(2,4,6-trimethylphenyl)borane;toluene (PubChem CID 139105726) has the molecular formula C55H58B2O and a molecular weight of 756.69 g/mol. Its IUPAC name is [6-bis(2,4,6-trimethylphenyl)boranyldibenzofuran-4-yl]-bis(2,4,6-trimethylphenyl)borane;toluene.

Molecular Properties

Compound Name[6-bis(2,4,6-trimethylphenyl)boranyldibenzofuran-4-yl]-bis(2,4,6-trimethylphenyl)borane;toluene
PubChem CID139105726
Molecular FormulaC55H58B2O
Molecular Weight756.69 g/mol
Exact Mass756.47
IUPAC Name[6-bis(2,4,6-trimethylphenyl)boranyldibenzofuran-4-yl]-bis(2,4,6-trimethylphenyl)borane;toluene
SMILESCc1cc(C)c(B(c2c(C)cc(C)cc2C)c2cccc3c2oc2c(B(c4c(C)cc(C)cc4C)c4c(C)cc(C)cc4C)cccc23)c(C)c1.Cc1ccccc1
InChIInChI=1S/C48H50B2O.C7H8/c1-27-19-31(5)43(32(6)20-27)49(44-33(7)21-28(2)22-34(44)8)41-17-13-15-39-40-16-14-18-42(48(40)51-47(39)41)50(45-35(9)23-29(3)24-36(45)10)46-37(11)25-30(4)26-38(46)12;1-7-5-3-2-4-6-7/h13-26H,1-12H3;2-6H,1H3
InChIKeyQDDRUOSIWCWZHQ-UHFFFAOYSA-N
XLogP10.31
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.69
LogP ≤ 510.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-bis(2,4,6-trimethylphenyl)boranyldibenzofuran-4-yl]-bis(2,4,6-trimethylphenyl)borane;toluene?
The IUPAC name of [6-bis(2,4,6-trimethylphenyl)boranyldibenzofuran-4-yl]-bis(2,4,6-trimethylphenyl)borane;toluene (CID 139105726) is [6-bis(2,4,6-trimethylphenyl)boranyldibenzofuran-4-yl]-bis(2,4,6-trimethylphenyl)borane;toluene.
What is the SMILES notation for [6-bis(2,4,6-trimethylphenyl)boranyldibenzofuran-4-yl]-bis(2,4,6-trimethylphenyl)borane;toluene?
The canonical SMILES for [6-bis(2,4,6-trimethylphenyl)boranyldibenzofuran-4-yl]-bis(2,4,6-trimethylphenyl)borane;toluene is Cc1cc(C)c(B(c2c(C)cc(C)cc2C)c2cccc3c2oc2c(B(c4c(C)cc(C)cc4C)c4c(C)cc(C)cc4C)cccc23)c(C)c1.Cc1ccccc1.
What is the InChIKey of [6-bis(2,4,6-trimethylphenyl)boranyldibenzofuran-4-yl]-bis(2,4,6-trimethylphenyl)borane;toluene?
The InChIKey is QDDRUOSIWCWZHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H50B2O.C7H8/c1-27-19-31(5)43(32(6)20-27)49(44-33(7)21-28(2)22-34(44)8)41-17-13-15-39-40-16-14-18-42(48(40)51-47(39)41)50(45-35(9)23-29(3)24-36(45)10)46-37(11)25-30(4)26-38(46)12;1-7-5-3-2-4-6-7/h13-26H,1-12H3;2-6H,1H3.
What are the key properties of [6-bis(2,4,6-trimethylphenyl)boranyldibenzofuran-4-yl]-bis(2,4,6-trimethylphenyl)borane;toluene?
[6-bis(2,4,6-trimethylphenyl)boranyldibenzofuran-4-yl]-bis(2,4,6-trimethylphenyl)borane;toluene has a molecular weight of 756.69 g/mol, XLogP of 10.31, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [6-bis(2,4,6-trimethylphenyl)boranyldibenzofuran-4-yl]-bis(2,4,6-trimethylphenyl)borane;toluene is sourced from PubChem (CID 139105726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).