1-bromo-3-(3-bromophenyl)benzene;2-[3-(3-bromophenyl)phenyl]-4-phenylquinazoline;4-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazoline

C58H46BBr3N4O2 — CID 160914038

IUPAC1-bromo-3-(3-bromophenyl)benzene;2-[3-(3-bromophenyl)phenyl]-4-phenylquinazoline;4-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazoline
SMILESBrc1cccc(-c2cccc(-c3nc(-c4ccccc4)c4ccccc4n3)c2)c1.Brc1cccc(-c2cccc(Br)c2)c1.CC1(C)OB(c2nc(-c3ccccc3)c3ccccc3n2)OC1(C)C
InChIInChI=1S/C26H17BrN2.C20H21BN2O2.C12H8Br2/c27-22-13-7-11-20(17-22)19-10-6-12-21(16-19)26-28-24-15-5-4-14-23(24)25(29-26)18-8-2-1-3-9-18;1-19(2)20(3,4)25-21(24-19)18-22-16-13-9-8-12-15(16)17(23-18)14-10-6-5-7-11-14;13-11-5-1-3-9(7-11)10-4-2-6-12(14)8-10/h1-17H;5-13H,1-4H3;1-8H
InChIKeySRDYPQWKHXPPPD-UHFFFAOYSA-N
MW1081.56 g/mol
LogP15.87
Rot. Bonds6

About 1-bromo-3-(3-bromophenyl)benzene;2-[3-(3-bromophenyl)phenyl]-4-phenylquinazoline;4-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazoline

1-bromo-3-(3-bromophenyl)benzene;2-[3-(3-bromophenyl)phenyl]-4-phenylquinazoline;4-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazoline (PubChem CID 160914038) has the molecular formula C58H46BBr3N4O2 and a molecular weight of 1081.56 g/mol. Its IUPAC name is 1-bromo-3-(3-bromophenyl)benzene;2-[3-(3-bromophenyl)phenyl]-4-phenylquinazoline;4-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazoline.

Molecular Properties

Compound Name1-bromo-3-(3-bromophenyl)benzene;2-[3-(3-bromophenyl)phenyl]-4-phenylquinazoline;4-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazoline
PubChem CID160914038
Molecular FormulaC58H46BBr3N4O2
Molecular Weight1081.56 g/mol
Exact Mass1078.13
IUPAC Name1-bromo-3-(3-bromophenyl)benzene;2-[3-(3-bromophenyl)phenyl]-4-phenylquinazoline;4-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazoline
SMILESBrc1cccc(-c2cccc(-c3nc(-c4ccccc4)c4ccccc4n3)c2)c1.Brc1cccc(-c2cccc(Br)c2)c1.CC1(C)OB(c2nc(-c3ccccc3)c3ccccc3n2)OC1(C)C
InChIInChI=1S/C26H17BrN2.C20H21BN2O2.C12H8Br2/c27-22-13-7-11-20(17-22)19-10-6-12-21(16-19)26-28-24-15-5-4-14-23(24)25(29-26)18-8-2-1-3-9-18;1-19(2)20(3,4)25-21(24-19)18-22-16-13-9-8-12-15(16)17(23-18)14-10-6-5-7-11-14;13-11-5-1-3-9(7-11)10-4-2-6-12(14)8-10/h1-17H;5-13H,1-4H3;1-8H
InChIKeySRDYPQWKHXPPPD-UHFFFAOYSA-N
XLogP15.87
TPSA70.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001081.56
LogP ≤ 515.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7,18-Bis(2-bromophenyl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3(12),4,6,8,10,13(23),14,16,18,20(24),21,25-tridecaene
CID 101445895
2,6,8-Tri(4-bromophenyl)-1,3,7-triazapyrene
CID 129795946
4-[3-Bromo-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-2,6-diphenylpyrimidine
CID 58943372
4-Methyl-2-phenyl-7-[4,4,5,5-tetrakis(5-methyl-2-propan-2-ylcyclohexyl)-1,3,2-dioxaborolan-2-yl]quinazoline
CID 67079035
5,10-Dibromo-16-(4,6-diphenyl-1,3,5-triazin-2-yl)-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene
CID 68169089
CID 88957716
CID 88957716
2-(4-Bromophenyl)-4-(3-phenylphenyl)quinazoline
CID 117684208
2-(3-Bromophenyl)-4-(3-phenylphenyl)quinazoline
CID 117684213
2-(4-Bromophenyl)-4-(3,5-diphenylphenyl)quinazoline
CID 117692987
2-(3-Bromophenyl)-4-(4-phenylphenyl)quinazoline
CID 117692988
2-(3-Bromophenyl)-4-(3,5-diphenylphenyl)quinazoline
CID 117692989
2-(3-Bromophenyl)-4-naphthalen-1-ylquinazoline
CID 117692990

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(3-bromophenyl)benzene;2-[3-(3-bromophenyl)phenyl]-4-phenylquinazoline;4-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazoline?
The IUPAC name of 1-bromo-3-(3-bromophenyl)benzene;2-[3-(3-bromophenyl)phenyl]-4-phenylquinazoline;4-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazoline (CID 160914038) is 1-bromo-3-(3-bromophenyl)benzene;2-[3-(3-bromophenyl)phenyl]-4-phenylquinazoline;4-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazoline.
What is the SMILES notation for 1-bromo-3-(3-bromophenyl)benzene;2-[3-(3-bromophenyl)phenyl]-4-phenylquinazoline;4-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazoline?
The canonical SMILES for 1-bromo-3-(3-bromophenyl)benzene;2-[3-(3-bromophenyl)phenyl]-4-phenylquinazoline;4-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazoline is Brc1cccc(-c2cccc(-c3nc(-c4ccccc4)c4ccccc4n3)c2)c1.Brc1cccc(-c2cccc(Br)c2)c1.CC1(C)OB(c2nc(-c3ccccc3)c3ccccc3n2)OC1(C)C.
What is the InChIKey of 1-bromo-3-(3-bromophenyl)benzene;2-[3-(3-bromophenyl)phenyl]-4-phenylquinazoline;4-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazoline?
The InChIKey is SRDYPQWKHXPPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17BrN2.C20H21BN2O2.C12H8Br2/c27-22-13-7-11-20(17-22)19-10-6-12-21(16-19)26-28-24-15-5-4-14-23(24)25(29-26)18-8-2-1-3-9-18;1-19(2)20(3,4)25-21(24-19)18-22-16-13-9-8-12-15(16)17(23-18)14-10-6-5-7-11-14;13-11-5-1-3-9(7-11)10-4-2-6-12(14)8-10/h1-17H;5-13H,1-4H3;1-8H.
What are the key properties of 1-bromo-3-(3-bromophenyl)benzene;2-[3-(3-bromophenyl)phenyl]-4-phenylquinazoline;4-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazoline?
1-bromo-3-(3-bromophenyl)benzene;2-[3-(3-bromophenyl)phenyl]-4-phenylquinazoline;4-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazoline has a molecular weight of 1081.56 g/mol, XLogP of 15.87, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(3-bromophenyl)benzene;2-[3-(3-bromophenyl)phenyl]-4-phenylquinazoline;4-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazoline is sourced from PubChem (CID 160914038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).