[4-[8-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]naphthalen-1-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane

C58H58B2 — CID 102031859

IUPAC[4-[8-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]naphthalen-1-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane
SMILESCc1cc(C)c(B(c2ccc(-c3cccc4cccc(-c5ccc(B(c6c(C)cc(C)cc6C)c6c(C)cc(C)cc6C)cc5)c34)cc2)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C58H58B2/c1-35-27-39(5)55(40(6)28-35)59(56-41(7)29-36(2)30-42(56)8)50-23-19-47(20-24-50)52-17-13-15-49-16-14-18-53(54(49)52)48-21-25-51(26-22-48)60(57-43(9)31-37(3)32-44(57)10)58-45(11)33-38(4)34-46(58)12/h13-34H,1-12H3
InChIKeyVSPMCVLTVXLJRS-UHFFFAOYSA-N
MW776.73 g/mol
LogP10.91
Rot. Bonds8

About [4-[8-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]naphthalen-1-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane

[4-[8-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]naphthalen-1-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane (PubChem CID 102031859) has the molecular formula C58H58B2 and a molecular weight of 776.73 g/mol. Its IUPAC name is [4-[8-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]naphthalen-1-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane.

Molecular Properties

Compound Name[4-[8-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]naphthalen-1-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane
PubChem CID102031859
Molecular FormulaC58H58B2
Molecular Weight776.73 g/mol
Exact Mass776.47
IUPAC Name[4-[8-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]naphthalen-1-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane
SMILESCc1cc(C)c(B(c2ccc(-c3cccc4cccc(-c5ccc(B(c6c(C)cc(C)cc6C)c6c(C)cc(C)cc6C)cc5)c34)cc2)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C58H58B2/c1-35-27-39(5)55(40(6)28-35)59(56-41(7)29-36(2)30-42(56)8)50-23-19-47(20-24-50)52-17-13-15-49-16-14-18-53(54(49)52)48-21-25-51(26-22-48)60(57-43(9)31-37(3)32-44(57)10)58-45(11)33-38(4)34-46(58)12/h13-34H,1-12H3
InChIKeyVSPMCVLTVXLJRS-UHFFFAOYSA-N
XLogP10.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.73
LogP ≤ 510.91
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
N-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-4-phenyl-N-(2-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-amine
CID 177074002
[4-[5-bis(2,4,6-trimethylphenyl)boranyl-8,8-dimethyl-8-silatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-14-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane
CID 140727486
N-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-4-(3-phenylnaphthalen-2-yl)-N,6-bis(2-phenylphenyl)-1,3,5-triazin-2-amine
CID 177074298
1-(4-fluorophenyl)-8-methylnaphthalene
CID 57338261
[6-bis(2,4,6-trimethylphenyl)boranyl-9,9'-spirobi[fluorene]-3-yl]-bis(2,4,6-trimethylphenyl)borane
CID 123559621
7,10-dimethyl-8-(4-methylphenyl)fluoranthene
CID 12713914
[4-(3,5-dimethylphenyl)phenyl]-(2,3,4,6-tetramethylphenyl)-(2,4,6-trimethylphenyl)borane
CID 163998435
[4-[7-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-9,9-diphenylfluoren-2-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane
CID 102599898
N-[4-[4-[[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-diphenylsilyl]phenyl]phenyl]-N-phenylnaphthalen-1-amine
CID 101432253
4-methyl-N-[4-[8-[4-(N-(4-methylphenyl)anilino)phenyl]naphthalen-1-yl]phenyl]-N-phenylaniline
CID 169016081
2-(8-pyren-2-ylnaphthalen-1-yl)pyrene
CID 13126696

Frequently Asked Questions

What is the IUPAC name of [4-[8-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]naphthalen-1-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane?
The IUPAC name of [4-[8-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]naphthalen-1-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane (CID 102031859) is [4-[8-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]naphthalen-1-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane.
What is the SMILES notation for [4-[8-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]naphthalen-1-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane?
The canonical SMILES for [4-[8-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]naphthalen-1-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane is Cc1cc(C)c(B(c2ccc(-c3cccc4cccc(-c5ccc(B(c6c(C)cc(C)cc6C)c6c(C)cc(C)cc6C)cc5)c34)cc2)c2c(C)cc(C)cc2C)c(C)c1.
What is the InChIKey of [4-[8-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]naphthalen-1-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane?
The InChIKey is VSPMCVLTVXLJRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H58B2/c1-35-27-39(5)55(40(6)28-35)59(56-41(7)29-36(2)30-42(56)8)50-23-19-47(20-24-50)52-17-13-15-49-16-14-18-53(54(49)52)48-21-25-51(26-22-48)60(57-43(9)31-37(3)32-44(57)10)58-45(11)33-38(4)34-46(58)12/h13-34H,1-12H3.
What are the key properties of [4-[8-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]naphthalen-1-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane?
[4-[8-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]naphthalen-1-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane has a molecular weight of 776.73 g/mol, XLogP of 10.91, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[8-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]naphthalen-1-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane is sourced from PubChem (CID 102031859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).