N-methyl-1-[3-[[3-(N-methyl-C-phenylcarbonimidoyl)phenyl]-(4-phenylphenyl)boranyl]phenyl]-1-phenylmethanimine

C40H33BN2 — CID 140599041

IUPACN-methyl-1-[3-[[3-(N-methyl-C-phenylcarbonimidoyl)phenyl]-(4-phenylphenyl)boranyl]phenyl]-1-phenylmethanimine
SMILESC/N=C(\c1ccccc1)c1cccc(B(c2ccc(-c3ccccc3)cc2)c2cccc(/C(=N/C)c3ccccc3)c2)c1
InChIInChI=1S/C40H33BN2/c1-42-39(32-16-8-4-9-17-32)34-20-12-22-37(28-34)41(36-26-24-31(25-27-36)30-14-6-3-7-15-30)38-23-13-21-35(29-38)40(43-2)33-18-10-5-11-19-33/h3-29H,1-2H3/b42-39+,43-40+
InChIKeyVBNWAUADPDYFIC-HKADVHORSA-N
MW552.53 g/mol
LogP6.80
Rot. Bonds8

About N-methyl-1-[3-[[3-(N-methyl-C-phenylcarbonimidoyl)phenyl]-(4-phenylphenyl)boranyl]phenyl]-1-phenylmethanimine

N-methyl-1-[3-[[3-(N-methyl-C-phenylcarbonimidoyl)phenyl]-(4-phenylphenyl)boranyl]phenyl]-1-phenylmethanimine (PubChem CID 140599041) has the molecular formula C40H33BN2 and a molecular weight of 552.53 g/mol. Its IUPAC name is N-methyl-1-[3-[[3-(N-methyl-C-phenylcarbonimidoyl)phenyl]-(4-phenylphenyl)boranyl]phenyl]-1-phenylmethanimine.

Molecular Properties

Compound NameN-methyl-1-[3-[[3-(N-methyl-C-phenylcarbonimidoyl)phenyl]-(4-phenylphenyl)boranyl]phenyl]-1-phenylmethanimine
PubChem CID140599041
Molecular FormulaC40H33BN2
Molecular Weight552.53 g/mol
Exact Mass552.27
IUPAC NameN-methyl-1-[3-[[3-(N-methyl-C-phenylcarbonimidoyl)phenyl]-(4-phenylphenyl)boranyl]phenyl]-1-phenylmethanimine
SMILESC/N=C(\c1ccccc1)c1cccc(B(c2ccc(-c3ccccc3)cc2)c2cccc(/C(=N/C)c3ccccc3)c2)c1
InChIInChI=1S/C40H33BN2/c1-42-39(32-16-8-4-9-17-32)34-20-12-22-37(28-34)41(36-26-24-31(25-27-36)30-14-6-3-7-15-30)38-23-13-21-35(29-38)40(43-2)33-18-10-5-11-19-33/h3-29H,1-2H3/b42-39+,43-40+
InChIKeyVBNWAUADPDYFIC-HKADVHORSA-N
XLogP6.80
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.53
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[3-(4-phenylphenyl)phenyl]boronic acid
CID 71235180
ethane;[3-(3-phenylphenyl)phenyl]boronic acid
CID 143904580
diphenyl-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]borane
CID 156801345
(7-phenylnaphthalen-2-yl)boronic acid
CID 58461088
[3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]boronic acid
CID 156900613
1,4-bis[3-(3-phenylphenyl)phenyl]benzene
CID 123341500
azulene;boric acid
CID 175218967
1-phenyl-4-[3-[3-[3-[3-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]benzene
CID 12623236
(4-phenylphenyl)-propan-2-ylborinic acid
CID 143233696
dimethyl-(3-phenylphenyl)borane;ethane
CID 91237547
1,4-bis[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]benzene;ethane;1-phenyl-4-[4-[4-[4-[4-[4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]benzene
CID 162041275
1,4-diphenylbenzene;1-phenyl-4-(4-phenylphenyl)benzene
CID 162098364

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[3-[[3-(N-methyl-C-phenylcarbonimidoyl)phenyl]-(4-phenylphenyl)boranyl]phenyl]-1-phenylmethanimine?
The IUPAC name of N-methyl-1-[3-[[3-(N-methyl-C-phenylcarbonimidoyl)phenyl]-(4-phenylphenyl)boranyl]phenyl]-1-phenylmethanimine (CID 140599041) is N-methyl-1-[3-[[3-(N-methyl-C-phenylcarbonimidoyl)phenyl]-(4-phenylphenyl)boranyl]phenyl]-1-phenylmethanimine.
What is the SMILES notation for N-methyl-1-[3-[[3-(N-methyl-C-phenylcarbonimidoyl)phenyl]-(4-phenylphenyl)boranyl]phenyl]-1-phenylmethanimine?
The canonical SMILES for N-methyl-1-[3-[[3-(N-methyl-C-phenylcarbonimidoyl)phenyl]-(4-phenylphenyl)boranyl]phenyl]-1-phenylmethanimine is C/N=C(\c1ccccc1)c1cccc(B(c2ccc(-c3ccccc3)cc2)c2cccc(/C(=N/C)c3ccccc3)c2)c1.
What is the InChIKey of N-methyl-1-[3-[[3-(N-methyl-C-phenylcarbonimidoyl)phenyl]-(4-phenylphenyl)boranyl]phenyl]-1-phenylmethanimine?
The InChIKey is VBNWAUADPDYFIC-HKADVHORSA-N. The full InChI is InChI=1S/C40H33BN2/c1-42-39(32-16-8-4-9-17-32)34-20-12-22-37(28-34)41(36-26-24-31(25-27-36)30-14-6-3-7-15-30)38-23-13-21-35(29-38)40(43-2)33-18-10-5-11-19-33/h3-29H,1-2H3/b42-39+,43-40+.
What are the key properties of N-methyl-1-[3-[[3-(N-methyl-C-phenylcarbonimidoyl)phenyl]-(4-phenylphenyl)boranyl]phenyl]-1-phenylmethanimine?
N-methyl-1-[3-[[3-(N-methyl-C-phenylcarbonimidoyl)phenyl]-(4-phenylphenyl)boranyl]phenyl]-1-phenylmethanimine has a molecular weight of 552.53 g/mol, XLogP of 6.80, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[3-[[3-(N-methyl-C-phenylcarbonimidoyl)phenyl]-(4-phenylphenyl)boranyl]phenyl]-1-phenylmethanimine is sourced from PubChem (CID 140599041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).