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

C46H52B2 — CID 101364649

IUPAC[(E)-2-[4-[(E)-2-bis(2,4,6-trimethylphenyl)boranylethenyl]phenyl]ethenyl]-bis(2,4,6-trimethylphenyl)borane
SMILESCc1cc(C)c(B(/C=C/c2ccc(/C=C/B(c3c(C)cc(C)cc3C)c3c(C)cc(C)cc3C)cc2)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C46H52B2/c1-29-21-33(5)43(34(6)22-29)47(44-35(7)23-30(2)24-36(44)8)19-17-41-13-15-42(16-14-41)18-20-48(45-37(9)25-31(3)26-38(45)10)46-39(11)27-32(4)28-40(46)12/h13-28H,1-12H3/b19-17+,20-18+
InChIKeyKMBPZLQKFKDBOF-XPWSMXQVSA-N
MW626.55 g/mol
LogP9.11
Rot. Bonds8

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

[(E)-2-[4-[(E)-2-bis(2,4,6-trimethylphenyl)boranylethenyl]phenyl]ethenyl]-bis(2,4,6-trimethylphenyl)borane (PubChem CID 101364649) has the molecular formula C46H52B2 and a molecular weight of 626.55 g/mol. Its IUPAC name is [(E)-2-[4-[(E)-2-bis(2,4,6-trimethylphenyl)boranylethenyl]phenyl]ethenyl]-bis(2,4,6-trimethylphenyl)borane.

Molecular Properties

Compound Name[(E)-2-[4-[(E)-2-bis(2,4,6-trimethylphenyl)boranylethenyl]phenyl]ethenyl]-bis(2,4,6-trimethylphenyl)borane
PubChem CID101364649
Molecular FormulaC46H52B2
Molecular Weight626.55 g/mol
Exact Mass626.43
IUPAC Name[(E)-2-[4-[(E)-2-bis(2,4,6-trimethylphenyl)boranylethenyl]phenyl]ethenyl]-bis(2,4,6-trimethylphenyl)borane
SMILESCc1cc(C)c(B(/C=C/c2ccc(/C=C/B(c3c(C)cc(C)cc3C)c3c(C)cc(C)cc3C)cc2)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C46H52B2/c1-29-21-33(5)43(34(6)22-29)47(44-35(7)23-30(2)24-36(44)8)19-17-41-13-15-42(16-14-41)18-20-48(45-37(9)25-31(3)26-38(45)10)46-39(11)27-32(4)28-40(46)12/h13-28H,1-12H3/b19-17+,20-18+
InChIKeyKMBPZLQKFKDBOF-XPWSMXQVSA-N
XLogP9.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.55
LogP ≤ 59.11
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

dichloro-[(E)-2-(4-methylphenyl)ethenyl]borane
CID 134890605
[(E)-3-ethyl-6-iodohex-1-enyl]-bis(2,4,6-trimethylphenyl)borane
CID 15140596
1-[(E)-2-[4-[4-[(E)-2-(3,5-dimethylphenyl)ethenyl]phenyl]phenyl]ethenyl]-3,5-dimethylbenzene
CID 158075827
2-[(E)-2-(4-ethylphenyl)ethenyl]-1,3,5-trimethylbenzene
CID 147588244
2-[2-(4-methoxyphenyl)ethenyl]-1,3,5-trimethylbenzene
CID 69464209
2,4-dimethyl-1-[(E)-2-(4-methylphenyl)ethenyl]benzene;methane
CID 161062923
3-[(E)-2-(4-hydroxyphenyl)ethenyl]-5-methylphenol
CID 21024515
ethane;1-methyl-4-[2-(4-methylphenyl)ethenyl]benzene
CID 91206086
ethane;1-methyl-4-[2-(4-methylphenyl)ethenyl]benzene
CID 90770914
1,2,3-trimethyl-5-[(E)-2-(4-methylphenyl)ethenyl]benzene
CID 141387094
2,4-dimethyl-1-[4-(4-methylphenyl)buta-1,3-dienyl]benzene
CID 173274077
4-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]pyridine
CID 13257451

Frequently Asked Questions

What is the IUPAC name of [(E)-2-[4-[(E)-2-bis(2,4,6-trimethylphenyl)boranylethenyl]phenyl]ethenyl]-bis(2,4,6-trimethylphenyl)borane?
The IUPAC name of [(E)-2-[4-[(E)-2-bis(2,4,6-trimethylphenyl)boranylethenyl]phenyl]ethenyl]-bis(2,4,6-trimethylphenyl)borane (CID 101364649) is [(E)-2-[4-[(E)-2-bis(2,4,6-trimethylphenyl)boranylethenyl]phenyl]ethenyl]-bis(2,4,6-trimethylphenyl)borane.
What is the SMILES notation for [(E)-2-[4-[(E)-2-bis(2,4,6-trimethylphenyl)boranylethenyl]phenyl]ethenyl]-bis(2,4,6-trimethylphenyl)borane?
The canonical SMILES for [(E)-2-[4-[(E)-2-bis(2,4,6-trimethylphenyl)boranylethenyl]phenyl]ethenyl]-bis(2,4,6-trimethylphenyl)borane is Cc1cc(C)c(B(/C=C/c2ccc(/C=C/B(c3c(C)cc(C)cc3C)c3c(C)cc(C)cc3C)cc2)c2c(C)cc(C)cc2C)c(C)c1.
What is the InChIKey of [(E)-2-[4-[(E)-2-bis(2,4,6-trimethylphenyl)boranylethenyl]phenyl]ethenyl]-bis(2,4,6-trimethylphenyl)borane?
The InChIKey is KMBPZLQKFKDBOF-XPWSMXQVSA-N. The full InChI is InChI=1S/C46H52B2/c1-29-21-33(5)43(34(6)22-29)47(44-35(7)23-30(2)24-36(44)8)19-17-41-13-15-42(16-14-41)18-20-48(45-37(9)25-31(3)26-38(45)10)46-39(11)27-32(4)28-40(46)12/h13-28H,1-12H3/b19-17+,20-18+.
What are the key properties of [(E)-2-[4-[(E)-2-bis(2,4,6-trimethylphenyl)boranylethenyl]phenyl]ethenyl]-bis(2,4,6-trimethylphenyl)borane?
[(E)-2-[4-[(E)-2-bis(2,4,6-trimethylphenyl)boranylethenyl]phenyl]ethenyl]-bis(2,4,6-trimethylphenyl)borane has a molecular weight of 626.55 g/mol, XLogP of 9.11, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-[4-[(E)-2-bis(2,4,6-trimethylphenyl)boranylethenyl]phenyl]ethenyl]-bis(2,4,6-trimethylphenyl)borane is sourced from PubChem (CID 101364649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).