1-bromo-4-[(4-bromophenyl)methyl]benzene;(3-phenylphenyl)boronic acid;4-(3-phenylphenyl)-N-[4-(3-phenylphenyl)phenyl]aniline

C61H48BBr2NO2 — CID 159474076

IUPAC1-bromo-4-[(4-bromophenyl)methyl]benzene;(3-phenylphenyl)boronic acid;4-(3-phenylphenyl)-N-[4-(3-phenylphenyl)phenyl]aniline
SMILESBrc1ccc(Cc2ccc(Br)cc2)cc1.OB(O)c1cccc(-c2ccccc2)c1.c1ccc(-c2cccc(-c3ccc(Nc4ccc(-c5cccc(-c6ccccc6)c5)cc4)cc3)c2)cc1
InChIInChI=1S/C36H27N.C13H10Br2.C12H11BO2/c1-3-9-27(10-4-1)31-13-7-15-33(25-31)29-17-21-35(22-18-29)37-36-23-19-30(20-24-36)34-16-8-14-32(26-34)28-11-5-2-6-12-28;14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11;14-13(15)12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-26,37H;1-8H,9H2;1-9,14-15H
InChIKeyLWDUBCQBHDUESZ-UHFFFAOYSA-N
MW997.68 g/mol
LogP15.93
Rot. Bonds10

About 1-bromo-4-[(4-bromophenyl)methyl]benzene;(3-phenylphenyl)boronic acid;4-(3-phenylphenyl)-N-[4-(3-phenylphenyl)phenyl]aniline

1-bromo-4-[(4-bromophenyl)methyl]benzene;(3-phenylphenyl)boronic acid;4-(3-phenylphenyl)-N-[4-(3-phenylphenyl)phenyl]aniline (PubChem CID 159474076) has the molecular formula C61H48BBr2NO2 and a molecular weight of 997.68 g/mol. Its IUPAC name is 1-bromo-4-[(4-bromophenyl)methyl]benzene;(3-phenylphenyl)boronic acid;4-(3-phenylphenyl)-N-[4-(3-phenylphenyl)phenyl]aniline.

Molecular Properties

Compound Name1-bromo-4-[(4-bromophenyl)methyl]benzene;(3-phenylphenyl)boronic acid;4-(3-phenylphenyl)-N-[4-(3-phenylphenyl)phenyl]aniline
PubChem CID159474076
Molecular FormulaC61H48BBr2NO2
Molecular Weight997.68 g/mol
Exact Mass995.21
IUPAC Name1-bromo-4-[(4-bromophenyl)methyl]benzene;(3-phenylphenyl)boronic acid;4-(3-phenylphenyl)-N-[4-(3-phenylphenyl)phenyl]aniline
SMILESBrc1ccc(Cc2ccc(Br)cc2)cc1.OB(O)c1cccc(-c2ccccc2)c1.c1ccc(-c2cccc(-c3ccc(Nc4ccc(-c5cccc(-c6ccccc6)c5)cc4)cc3)c2)cc1
InChIInChI=1S/C36H27N.C13H10Br2.C12H11BO2/c1-3-9-27(10-4-1)31-13-7-15-33(25-31)29-17-21-35(22-18-29)37-36-23-19-30(20-24-36)34-16-8-14-32(26-34)28-11-5-2-6-12-28;14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11;14-13(15)12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-26,37H;1-8H,9H2;1-9,14-15H
InChIKeyLWDUBCQBHDUESZ-UHFFFAOYSA-N
XLogP15.93
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500997.68
LogP ≤ 515.93
H-Bond Donors ≤ 53
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 1-bromo-4-[(4-bromophenyl)methyl]benzene;(3-phenylphenyl)boronic acid;4-(3-phenylphenyl)-N-[4-(3-phenylphenyl)phenyl]aniline?
The IUPAC name of 1-bromo-4-[(4-bromophenyl)methyl]benzene;(3-phenylphenyl)boronic acid;4-(3-phenylphenyl)-N-[4-(3-phenylphenyl)phenyl]aniline (CID 159474076) is 1-bromo-4-[(4-bromophenyl)methyl]benzene;(3-phenylphenyl)boronic acid;4-(3-phenylphenyl)-N-[4-(3-phenylphenyl)phenyl]aniline.
What is the SMILES notation for 1-bromo-4-[(4-bromophenyl)methyl]benzene;(3-phenylphenyl)boronic acid;4-(3-phenylphenyl)-N-[4-(3-phenylphenyl)phenyl]aniline?
The canonical SMILES for 1-bromo-4-[(4-bromophenyl)methyl]benzene;(3-phenylphenyl)boronic acid;4-(3-phenylphenyl)-N-[4-(3-phenylphenyl)phenyl]aniline is Brc1ccc(Cc2ccc(Br)cc2)cc1.OB(O)c1cccc(-c2ccccc2)c1.c1ccc(-c2cccc(-c3ccc(Nc4ccc(-c5cccc(-c6ccccc6)c5)cc4)cc3)c2)cc1.
What is the InChIKey of 1-bromo-4-[(4-bromophenyl)methyl]benzene;(3-phenylphenyl)boronic acid;4-(3-phenylphenyl)-N-[4-(3-phenylphenyl)phenyl]aniline?
The InChIKey is LWDUBCQBHDUESZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H27N.C13H10Br2.C12H11BO2/c1-3-9-27(10-4-1)31-13-7-15-33(25-31)29-17-21-35(22-18-29)37-36-23-19-30(20-24-36)34-16-8-14-32(26-34)28-11-5-2-6-12-28;14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11;14-13(15)12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-26,37H;1-8H,9H2;1-9,14-15H.
What are the key properties of 1-bromo-4-[(4-bromophenyl)methyl]benzene;(3-phenylphenyl)boronic acid;4-(3-phenylphenyl)-N-[4-(3-phenylphenyl)phenyl]aniline?
1-bromo-4-[(4-bromophenyl)methyl]benzene;(3-phenylphenyl)boronic acid;4-(3-phenylphenyl)-N-[4-(3-phenylphenyl)phenyl]aniline has a molecular weight of 997.68 g/mol, XLogP of 15.93, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[(4-bromophenyl)methyl]benzene;(3-phenylphenyl)boronic acid;4-(3-phenylphenyl)-N-[4-(3-phenylphenyl)phenyl]aniline is sourced from PubChem (CID 159474076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).