methyl-[3-[1-methyl-4-[3-[methyl(phenyl)boranyl]phenyl]-6,7-dihydro-1,3,5-triazepin-2-yl]phenyl]-phenylborane

C31H31B2N3 — CID 144597134

IUPACmethyl-[3-[1-methyl-4-[3-[methyl(phenyl)boranyl]phenyl]-6,7-dihydro-1,3,5-triazepin-2-yl]phenyl]-phenylborane
SMILESCB(c1ccccc1)c1cccc(C2=NCCN(C)C(c3cccc(B(C)c4ccccc4)c3)=N2)c1
InChIInChI=1S/C31H31B2N3/c1-32(26-14-6-4-7-15-26)28-18-10-12-24(22-28)30-34-20-21-36(3)31(35-30)25-13-11-19-29(23-25)33(2)27-16-8-5-9-17-27/h4-19,22-23H,20-21H2,1-3H3
InChIKeyGCHCLVJYGXOFQH-UHFFFAOYSA-N
MW467.23 g/mol
LogP3.30
Rot. Bonds6

About methyl-[3-[1-methyl-4-[3-[methyl(phenyl)boranyl]phenyl]-6,7-dihydro-1,3,5-triazepin-2-yl]phenyl]-phenylborane

methyl-[3-[1-methyl-4-[3-[methyl(phenyl)boranyl]phenyl]-6,7-dihydro-1,3,5-triazepin-2-yl]phenyl]-phenylborane (PubChem CID 144597134) has the molecular formula C31H31B2N3 and a molecular weight of 467.23 g/mol. Its IUPAC name is methyl-[3-[1-methyl-4-[3-[methyl(phenyl)boranyl]phenyl]-6,7-dihydro-1,3,5-triazepin-2-yl]phenyl]-phenylborane.

Molecular Properties

Compound Namemethyl-[3-[1-methyl-4-[3-[methyl(phenyl)boranyl]phenyl]-6,7-dihydro-1,3,5-triazepin-2-yl]phenyl]-phenylborane
PubChem CID144597134
Molecular FormulaC31H31B2N3
Molecular Weight467.23 g/mol
Exact Mass467.27
IUPAC Namemethyl-[3-[1-methyl-4-[3-[methyl(phenyl)boranyl]phenyl]-6,7-dihydro-1,3,5-triazepin-2-yl]phenyl]-phenylborane
SMILESCB(c1ccccc1)c1cccc(C2=NCCN(C)C(c3cccc(B(C)c4ccccc4)c3)=N2)c1
InChIInChI=1S/C31H31B2N3/c1-32(26-14-6-4-7-15-26)28-18-10-12-24(22-28)30-34-20-21-36(3)31(35-30)25-13-11-19-29(23-25)33(2)27-16-8-5-9-17-27/h4-19,22-23H,20-21H2,1-3H3
InChIKeyGCHCLVJYGXOFQH-UHFFFAOYSA-N
XLogP3.30
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.23
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 methyl-[3-[1-methyl-4-[3-[methyl(phenyl)boranyl]phenyl]-6,7-dihydro-1,3,5-triazepin-2-yl]phenyl]-phenylborane?
The IUPAC name of methyl-[3-[1-methyl-4-[3-[methyl(phenyl)boranyl]phenyl]-6,7-dihydro-1,3,5-triazepin-2-yl]phenyl]-phenylborane (CID 144597134) is methyl-[3-[1-methyl-4-[3-[methyl(phenyl)boranyl]phenyl]-6,7-dihydro-1,3,5-triazepin-2-yl]phenyl]-phenylborane.
What is the SMILES notation for methyl-[3-[1-methyl-4-[3-[methyl(phenyl)boranyl]phenyl]-6,7-dihydro-1,3,5-triazepin-2-yl]phenyl]-phenylborane?
The canonical SMILES for methyl-[3-[1-methyl-4-[3-[methyl(phenyl)boranyl]phenyl]-6,7-dihydro-1,3,5-triazepin-2-yl]phenyl]-phenylborane is CB(c1ccccc1)c1cccc(C2=NCCN(C)C(c3cccc(B(C)c4ccccc4)c3)=N2)c1.
What is the InChIKey of methyl-[3-[1-methyl-4-[3-[methyl(phenyl)boranyl]phenyl]-6,7-dihydro-1,3,5-triazepin-2-yl]phenyl]-phenylborane?
The InChIKey is GCHCLVJYGXOFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31B2N3/c1-32(26-14-6-4-7-15-26)28-18-10-12-24(22-28)30-34-20-21-36(3)31(35-30)25-13-11-19-29(23-25)33(2)27-16-8-5-9-17-27/h4-19,22-23H,20-21H2,1-3H3.
What are the key properties of methyl-[3-[1-methyl-4-[3-[methyl(phenyl)boranyl]phenyl]-6,7-dihydro-1,3,5-triazepin-2-yl]phenyl]-phenylborane?
methyl-[3-[1-methyl-4-[3-[methyl(phenyl)boranyl]phenyl]-6,7-dihydro-1,3,5-triazepin-2-yl]phenyl]-phenylborane has a molecular weight of 467.23 g/mol, XLogP of 3.30, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[3-[1-methyl-4-[3-[methyl(phenyl)boranyl]phenyl]-6,7-dihydro-1,3,5-triazepin-2-yl]phenyl]-phenylborane is sourced from PubChem (CID 144597134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).