4-bromo-N-(4-bromophenyl)aniline;dibenzofuran-4-ylboronic acid;4-[4-[(4-dibenzofuran-4-ylphenyl)methyl]phenyl]dibenzofuran

C61H42BBr2NO5 — CID 163907509

IUPAC4-bromo-N-(4-bromophenyl)aniline;dibenzofuran-4-ylboronic acid;4-[4-[(4-dibenzofuran-4-ylphenyl)methyl]phenyl]dibenzofuran
SMILESBrc1ccc(Nc2ccc(Br)cc2)cc1.OB(O)c1cccc2c1oc1ccccc12.c1ccc2c(c1)oc1c(-c3ccc(Cc4ccc(-c5cccc6c5oc5ccccc56)cc4)cc3)cccc12
InChIInChI=1S/C37H24O2.C12H9BO3.C12H9Br2N/c1-3-13-34-30(7-1)32-11-5-9-28(36(32)38-34)26-19-15-24(16-20-26)23-25-17-21-27(22-18-25)29-10-6-12-33-31-8-2-4-14-35(31)39-37(29)33;14-13(15)10-6-3-5-9-8-4-1-2-7-11(8)16-12(9)10;13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-22H,23H2;1-7,14-15H;1-8,15H
InChIKeyQPGHFPHQNJVXPW-UHFFFAOYSA-N
MW1039.63 g/mol
LogP16.63
Rot. Bonds7

About 4-bromo-N-(4-bromophenyl)aniline;dibenzofuran-4-ylboronic acid;4-[4-[(4-dibenzofuran-4-ylphenyl)methyl]phenyl]dibenzofuran

4-bromo-N-(4-bromophenyl)aniline;dibenzofuran-4-ylboronic acid;4-[4-[(4-dibenzofuran-4-ylphenyl)methyl]phenyl]dibenzofuran (PubChem CID 163907509) has the molecular formula C61H42BBr2NO5 and a molecular weight of 1039.63 g/mol. Its IUPAC name is 4-bromo-N-(4-bromophenyl)aniline;dibenzofuran-4-ylboronic acid;4-[4-[(4-dibenzofuran-4-ylphenyl)methyl]phenyl]dibenzofuran.

Molecular Properties

Compound Name4-bromo-N-(4-bromophenyl)aniline;dibenzofuran-4-ylboronic acid;4-[4-[(4-dibenzofuran-4-ylphenyl)methyl]phenyl]dibenzofuran
PubChem CID163907509
Molecular FormulaC61H42BBr2NO5
Molecular Weight1039.63 g/mol
Exact Mass1037.15
IUPAC Name4-bromo-N-(4-bromophenyl)aniline;dibenzofuran-4-ylboronic acid;4-[4-[(4-dibenzofuran-4-ylphenyl)methyl]phenyl]dibenzofuran
SMILESBrc1ccc(Nc2ccc(Br)cc2)cc1.OB(O)c1cccc2c1oc1ccccc12.c1ccc2c(c1)oc1c(-c3ccc(Cc4ccc(-c5cccc6c5oc5ccccc56)cc4)cc3)cccc12
InChIInChI=1S/C37H24O2.C12H9BO3.C12H9Br2N/c1-3-13-34-30(7-1)32-11-5-9-28(36(32)38-34)26-19-15-24(16-20-26)23-25-17-21-27(22-18-25)29-10-6-12-33-31-8-2-4-14-35(31)39-37(29)33;14-13(15)10-6-3-5-9-8-4-1-2-7-11(8)16-12(9)10;13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-22H,23H2;1-7,14-15H;1-8,15H
InChIKeyQPGHFPHQNJVXPW-UHFFFAOYSA-N
XLogP16.63
TPSA91.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001039.63
LogP ≤ 516.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(4-bromophenyl)dibenzofuran
CID 59022098
1-(4-bromophenyl)naphthalene;N-(4-dibenzofuran-4-ylphenyl)-4-naphthalen-1-ylaniline;N-(4-dibenzofuran-4-ylphenyl)-4-naphthalen-1-yl-N-(4-naphthalen-1-ylphenyl)aniline
CID 159645166
2-[4-[(4-dibenzofuran-4-ylphenyl)methyl]phenyl]dibenzofuran
CID 159612507
4-bromoaniline;4-(4-dibenzofuran-4-ylnaphthalen-1-yl)aniline;(4-dibenzofuran-4-ylnaphthalen-1-yl)boronic acid
CID 167676389
4-[3-(4-bromophenyl)phenyl]dibenzofuran;N-[4-(3-dibenzofuran-4-ylphenyl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline;4-phenyl-N-(4-phenylphenyl)aniline
CID 159095778
(4-dibenzofuran-4-ylphenyl)methanamine
CID 67186774
N-(4-dibenzofuran-4-ylphenyl)-4-phenanthren-2-ylaniline
CID 139544912
N-(4-dibenzofuran-4-ylphenyl)-4-naphthalen-2-ylaniline
CID 155374295
CID 174029907
CID 174029907
4-(4-propylphenyl)dibenzofuran
CID 156827246
4-[4-[3-(4-dibenzofuran-4-ylphenyl)propyl]phenyl]dibenzofuran
CID 138462036
(8-bromodibenzofuran-4-yl)boronic acid
CID 142752650

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(4-bromophenyl)aniline;dibenzofuran-4-ylboronic acid;4-[4-[(4-dibenzofuran-4-ylphenyl)methyl]phenyl]dibenzofuran?
The IUPAC name of 4-bromo-N-(4-bromophenyl)aniline;dibenzofuran-4-ylboronic acid;4-[4-[(4-dibenzofuran-4-ylphenyl)methyl]phenyl]dibenzofuran (CID 163907509) is 4-bromo-N-(4-bromophenyl)aniline;dibenzofuran-4-ylboronic acid;4-[4-[(4-dibenzofuran-4-ylphenyl)methyl]phenyl]dibenzofuran.
What is the SMILES notation for 4-bromo-N-(4-bromophenyl)aniline;dibenzofuran-4-ylboronic acid;4-[4-[(4-dibenzofuran-4-ylphenyl)methyl]phenyl]dibenzofuran?
The canonical SMILES for 4-bromo-N-(4-bromophenyl)aniline;dibenzofuran-4-ylboronic acid;4-[4-[(4-dibenzofuran-4-ylphenyl)methyl]phenyl]dibenzofuran is Brc1ccc(Nc2ccc(Br)cc2)cc1.OB(O)c1cccc2c1oc1ccccc12.c1ccc2c(c1)oc1c(-c3ccc(Cc4ccc(-c5cccc6c5oc5ccccc56)cc4)cc3)cccc12.
What is the InChIKey of 4-bromo-N-(4-bromophenyl)aniline;dibenzofuran-4-ylboronic acid;4-[4-[(4-dibenzofuran-4-ylphenyl)methyl]phenyl]dibenzofuran?
The InChIKey is QPGHFPHQNJVXPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H24O2.C12H9BO3.C12H9Br2N/c1-3-13-34-30(7-1)32-11-5-9-28(36(32)38-34)26-19-15-24(16-20-26)23-25-17-21-27(22-18-25)29-10-6-12-33-31-8-2-4-14-35(31)39-37(29)33;14-13(15)10-6-3-5-9-8-4-1-2-7-11(8)16-12(9)10;13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-22H,23H2;1-7,14-15H;1-8,15H.
What are the key properties of 4-bromo-N-(4-bromophenyl)aniline;dibenzofuran-4-ylboronic acid;4-[4-[(4-dibenzofuran-4-ylphenyl)methyl]phenyl]dibenzofuran?
4-bromo-N-(4-bromophenyl)aniline;dibenzofuran-4-ylboronic acid;4-[4-[(4-dibenzofuran-4-ylphenyl)methyl]phenyl]dibenzofuran has a molecular weight of 1039.63 g/mol, XLogP of 16.63, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(4-bromophenyl)aniline;dibenzofuran-4-ylboronic acid;4-[4-[(4-dibenzofuran-4-ylphenyl)methyl]phenyl]dibenzofuran is sourced from PubChem (CID 163907509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).