2-bromo-4-(4-phenylphenyl)quinazoline;[4-[4-(4-cyanophenyl)phenyl]naphthalen-1-yl]boronic acid;4-[4-[4-[4-(4-phenylphenyl)quinazolin-2-yl]naphthalen-1-yl]phenyl]benzonitrile

C86H56BBrN6O2 — CID 163913286

IUPAC2-bromo-4-(4-phenylphenyl)quinazoline;[4-[4-(4-cyanophenyl)phenyl]naphthalen-1-yl]boronic acid;4-[4-[4-[4-(4-phenylphenyl)quinazolin-2-yl]naphthalen-1-yl]phenyl]benzonitrile
SMILESBrc1nc(-c2ccc(-c3ccccc3)cc2)c2ccccc2n1.N#Cc1ccc(-c2ccc(-c3ccc(-c4nc(-c5ccc(-c6ccccc6)cc5)c5ccccc5n4)c4ccccc34)cc2)cc1.N#Cc1ccc(-c2ccc(-c3ccc(B(O)O)c4ccccc34)cc2)cc1
InChIInChI=1S/C43H27N3.C23H16BNO2.C20H13BrN2/c44-28-29-14-16-31(17-15-29)33-18-22-34(23-19-33)36-26-27-39(38-11-5-4-10-37(36)38)43-45-41-13-7-6-12-40(41)42(46-43)35-24-20-32(21-25-35)30-8-2-1-3-9-30;25-15-16-5-7-17(8-6-16)18-9-11-19(12-10-18)20-13-14-23(24(26)27)22-4-2-1-3-21(20)22;21-20-22-18-9-5-4-8-17(18)19(23-20)16-12-10-15(11-13-16)14-6-2-1-3-7-14/h1-27H;1-14,26-27H;1-13H
InChIKeyQUAYYVBGOPRCCN-UHFFFAOYSA-N
MW1296.15 g/mol
LogP20.44
Rot. Bonds10

About 2-bromo-4-(4-phenylphenyl)quinazoline;[4-[4-(4-cyanophenyl)phenyl]naphthalen-1-yl]boronic acid;4-[4-[4-[4-(4-phenylphenyl)quinazolin-2-yl]naphthalen-1-yl]phenyl]benzonitrile

2-bromo-4-(4-phenylphenyl)quinazoline;[4-[4-(4-cyanophenyl)phenyl]naphthalen-1-yl]boronic acid;4-[4-[4-[4-(4-phenylphenyl)quinazolin-2-yl]naphthalen-1-yl]phenyl]benzonitrile (PubChem CID 163913286) has the molecular formula C86H56BBrN6O2 and a molecular weight of 1296.15 g/mol. Its IUPAC name is 2-bromo-4-(4-phenylphenyl)quinazoline;[4-[4-(4-cyanophenyl)phenyl]naphthalen-1-yl]boronic acid;4-[4-[4-[4-(4-phenylphenyl)quinazolin-2-yl]naphthalen-1-yl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-bromo-4-(4-phenylphenyl)quinazoline;[4-[4-(4-cyanophenyl)phenyl]naphthalen-1-yl]boronic acid;4-[4-[4-[4-(4-phenylphenyl)quinazolin-2-yl]naphthalen-1-yl]phenyl]benzonitrile
PubChem CID163913286
Molecular FormulaC86H56BBrN6O2
Molecular Weight1296.15 g/mol
Exact Mass1294.37
IUPAC Name2-bromo-4-(4-phenylphenyl)quinazoline;[4-[4-(4-cyanophenyl)phenyl]naphthalen-1-yl]boronic acid;4-[4-[4-[4-(4-phenylphenyl)quinazolin-2-yl]naphthalen-1-yl]phenyl]benzonitrile
SMILESBrc1nc(-c2ccc(-c3ccccc3)cc2)c2ccccc2n1.N#Cc1ccc(-c2ccc(-c3ccc(-c4nc(-c5ccc(-c6ccccc6)cc5)c5ccccc5n4)c4ccccc34)cc2)cc1.N#Cc1ccc(-c2ccc(-c3ccc(B(O)O)c4ccccc34)cc2)cc1
InChIInChI=1S/C43H27N3.C23H16BNO2.C20H13BrN2/c44-28-29-14-16-31(17-15-29)33-18-22-34(23-19-33)36-26-27-39(38-11-5-4-10-37(36)38)43-45-41-13-7-6-12-40(41)42(46-43)35-24-20-32(21-25-35)30-8-2-1-3-9-30;25-15-16-5-7-17(8-6-16)18-9-11-19(12-10-18)20-13-14-23(24(26)27)22-4-2-1-3-21(20)22;21-20-22-18-9-5-4-8-17(18)19(23-20)16-12-10-15(11-13-16)14-6-2-1-3-7-14/h1-27H;1-14,26-27H;1-13H
InChIKeyQUAYYVBGOPRCCN-UHFFFAOYSA-N
XLogP20.44
TPSA139.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001296.15
LogP ≤ 520.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-bromo-4-(4-phenylphenyl)quinazoline;[4-[4-(4-cyanophenyl)phenyl]naphthalen-1-yl]boronic acid;4-[4-[4-[4-(4-phenylphenyl)quinazolin-2-yl]naphthalen-1-yl]phenyl]benzonitrile with MolForge

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Related Compounds

4-[4-[4-[4-(2-phenylquinazolin-4-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile
CID 155283530
4-[4-[4-(2-chloroquinazolin-4-yl)naphthalen-1-yl]phenyl]benzonitrile;[4-[4-(4-cyanophenyl)phenyl]naphthalen-1-yl]boronic acid;2,4-dichloroquinazoline;4-[4-[4-(4-methylphenyl)phenyl]naphthalen-1-yl]-2-phenylquinazoline;phenylboronic acid
CID 163766726
4-[4-[4-[4-[4-(4-naphthalen-1-ylphenyl)quinazolin-2-yl]phenyl]naphthalen-1-yl]phenyl]benzonitrile
CID 162490340
[4-(4-phenylphenyl)naphthalen-1-yl]boronic acid
CID 73099569
4-[4-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]phenyl]benzonitrile
CID 146326937
4-phenyl-2-[4-[6-phenyl-2-(4-phenylnaphthalen-1-yl)pyrimidin-4-yl]phenyl]quinazoline
CID 118641165
5-[4-[4-(2-naphthalen-1-ylquinazolin-4-yl)naphthalen-1-yl]phenyl]benzene-1,3-dicarbonitrile
CID 162490321
[4-[4-[4-(4-cyanophenyl)phenyl]naphthalen-1-yl]phenyl]boronic acid
CID 142751458
4-[4-(4-bromonaphthalen-1-yl)-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 166031234
3-[4-[4-phenyl-6-[2-[2-[2-(4-phenylquinazolin-2-yl)phenyl]phenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 174309042
4-[4-[4-[4-(2,5,6-trimethylpyrimidin-4-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile
CID 139516648
3,4-bis[3-(2-phenylquinazolin-4-yl)phenyl]benzonitrile
CID 169297045

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(4-phenylphenyl)quinazoline;[4-[4-(4-cyanophenyl)phenyl]naphthalen-1-yl]boronic acid;4-[4-[4-[4-(4-phenylphenyl)quinazolin-2-yl]naphthalen-1-yl]phenyl]benzonitrile?
The IUPAC name of 2-bromo-4-(4-phenylphenyl)quinazoline;[4-[4-(4-cyanophenyl)phenyl]naphthalen-1-yl]boronic acid;4-[4-[4-[4-(4-phenylphenyl)quinazolin-2-yl]naphthalen-1-yl]phenyl]benzonitrile (CID 163913286) is 2-bromo-4-(4-phenylphenyl)quinazoline;[4-[4-(4-cyanophenyl)phenyl]naphthalen-1-yl]boronic acid;4-[4-[4-[4-(4-phenylphenyl)quinazolin-2-yl]naphthalen-1-yl]phenyl]benzonitrile.
What is the SMILES notation for 2-bromo-4-(4-phenylphenyl)quinazoline;[4-[4-(4-cyanophenyl)phenyl]naphthalen-1-yl]boronic acid;4-[4-[4-[4-(4-phenylphenyl)quinazolin-2-yl]naphthalen-1-yl]phenyl]benzonitrile?
The canonical SMILES for 2-bromo-4-(4-phenylphenyl)quinazoline;[4-[4-(4-cyanophenyl)phenyl]naphthalen-1-yl]boronic acid;4-[4-[4-[4-(4-phenylphenyl)quinazolin-2-yl]naphthalen-1-yl]phenyl]benzonitrile is Brc1nc(-c2ccc(-c3ccccc3)cc2)c2ccccc2n1.N#Cc1ccc(-c2ccc(-c3ccc(-c4nc(-c5ccc(-c6ccccc6)cc5)c5ccccc5n4)c4ccccc34)cc2)cc1.N#Cc1ccc(-c2ccc(-c3ccc(B(O)O)c4ccccc34)cc2)cc1.
What is the InChIKey of 2-bromo-4-(4-phenylphenyl)quinazoline;[4-[4-(4-cyanophenyl)phenyl]naphthalen-1-yl]boronic acid;4-[4-[4-[4-(4-phenylphenyl)quinazolin-2-yl]naphthalen-1-yl]phenyl]benzonitrile?
The InChIKey is QUAYYVBGOPRCCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H27N3.C23H16BNO2.C20H13BrN2/c44-28-29-14-16-31(17-15-29)33-18-22-34(23-19-33)36-26-27-39(38-11-5-4-10-37(36)38)43-45-41-13-7-6-12-40(41)42(46-43)35-24-20-32(21-25-35)30-8-2-1-3-9-30;25-15-16-5-7-17(8-6-16)18-9-11-19(12-10-18)20-13-14-23(24(26)27)22-4-2-1-3-21(20)22;21-20-22-18-9-5-4-8-17(18)19(23-20)16-12-10-15(11-13-16)14-6-2-1-3-7-14/h1-27H;1-14,26-27H;1-13H.
What are the key properties of 2-bromo-4-(4-phenylphenyl)quinazoline;[4-[4-(4-cyanophenyl)phenyl]naphthalen-1-yl]boronic acid;4-[4-[4-[4-(4-phenylphenyl)quinazolin-2-yl]naphthalen-1-yl]phenyl]benzonitrile?
2-bromo-4-(4-phenylphenyl)quinazoline;[4-[4-(4-cyanophenyl)phenyl]naphthalen-1-yl]boronic acid;4-[4-[4-[4-(4-phenylphenyl)quinazolin-2-yl]naphthalen-1-yl]phenyl]benzonitrile has a molecular weight of 1296.15 g/mol, XLogP of 20.44, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(4-phenylphenyl)quinazoline;[4-[4-(4-cyanophenyl)phenyl]naphthalen-1-yl]boronic acid;4-[4-[4-[4-(4-phenylphenyl)quinazolin-2-yl]naphthalen-1-yl]phenyl]benzonitrile is sourced from PubChem (CID 163913286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).