2-(3-chlorophenyl)-4-(4-phenylphenyl)quinazoline;4-(4-phenylphenyl)-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinazoline

C58H46BClN4O2 — CID 158623072

IUPAC2-(3-chlorophenyl)-4-(4-phenylphenyl)quinazoline;4-(4-phenylphenyl)-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinazoline
SMILESCC1(C)OB(c2cccc(-c3nc(-c4ccc(-c5ccccc5)cc4)c4ccccc4n3)c2)OC1(C)C.Clc1cccc(-c2nc(-c3ccc(-c4ccccc4)cc3)c3ccccc3n2)c1
InChIInChI=1S/C32H29BN2O2.C26H17ClN2/c1-31(2)32(3,4)37-33(36-31)26-14-10-13-25(21-26)30-34-28-16-9-8-15-27(28)29(35-30)24-19-17-23(18-20-24)22-11-6-5-7-12-22;27-22-10-6-9-21(17-22)26-28-24-12-5-4-11-23(24)25(29-26)20-15-13-19(14-16-20)18-7-2-1-3-8-18/h5-21H,1-4H3;1-17H
InChIKeyHYFZJPWBXCJAAS-UHFFFAOYSA-N
MW877.30 g/mol
LogP14.21
Rot. Bonds7

About 2-(3-chlorophenyl)-4-(4-phenylphenyl)quinazoline;4-(4-phenylphenyl)-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinazoline

2-(3-chlorophenyl)-4-(4-phenylphenyl)quinazoline;4-(4-phenylphenyl)-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinazoline (PubChem CID 158623072) has the molecular formula C58H46BClN4O2 and a molecular weight of 877.30 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-4-(4-phenylphenyl)quinazoline;4-(4-phenylphenyl)-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinazoline.

Molecular Properties

Compound Name2-(3-chlorophenyl)-4-(4-phenylphenyl)quinazoline;4-(4-phenylphenyl)-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinazoline
PubChem CID158623072
Molecular FormulaC58H46BClN4O2
Molecular Weight877.30 g/mol
Exact Mass876.34
IUPAC Name2-(3-chlorophenyl)-4-(4-phenylphenyl)quinazoline;4-(4-phenylphenyl)-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinazoline
SMILESCC1(C)OB(c2cccc(-c3nc(-c4ccc(-c5ccccc5)cc4)c4ccccc4n3)c2)OC1(C)C.Clc1cccc(-c2nc(-c3ccc(-c4ccccc4)cc3)c3ccccc3n2)c1
InChIInChI=1S/C32H29BN2O2.C26H17ClN2/c1-31(2)32(3,4)37-33(36-31)26-14-10-13-25(21-26)30-34-28-16-9-8-15-27(28)29(35-30)24-19-17-23(18-20-24)22-11-6-5-7-12-22;27-22-10-6-9-21(17-22)26-28-24-12-5-4-11-23(24)25(29-26)20-15-13-19(14-16-20)18-7-2-1-3-8-18/h5-21H,1-4H3;1-17H
InChIKeyHYFZJPWBXCJAAS-UHFFFAOYSA-N
XLogP14.21
TPSA70.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500877.30
LogP ≤ 514.21
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

6-Chloro-2-(4-methylphenyl)-4-phenylquinazoline
CID 71348736
2-(4-Tert-butylphenyl)-6-chloro-4-phenylquinazoline
CID 168280505
2-(7-Chloronaphthalen-2-yl)-9,9-difluorofluorene;4-[7-(9,9-difluorofluoren-2-yl)naphthalen-2-yl]-2,6-diphenylpyrimidine;2,4-diphenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
CID 157108146
4-Chloro-2,6-diphenylpyrimidine;4-[3-(2,6-diphenylpyrimidin-4-yl)-2-fluoro-5-(trifluoromethyl)phenyl]-2,6-diphenylpyrimidine;2-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 161098357
4-Phenyl-2-[4-(4-phenylquinazolin-2-yl)phenyl]quinazoline
CID 3106747
4-Methyl-2-phenyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazoline
CID 53629085
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
4-(3-Chloro-4-methylphenyl)-2-(6-methyl-2-pyridinyl)quinazoline
CID 67701201
4-Tert-butyl-2-[4-[2-[4-(4-tert-butylquinazolin-2-yl)phenyl]propan-2-yl]phenyl]quinazoline
CID 67965673
4-[4-[2,5-Dimethyl-4-(2-phenylquinazolin-4-yl)phenyl]-2,5-dimethylphenyl]-2-phenylquinazoline
CID 67965684
2-(4-Chlorophenyl)-4-(4-phenylphenyl)quinazoline
CID 90419241
4-Chloro-2-[4-(4-chloroquinazolin-2-yl)phenyl]quinazoline
CID 117825089

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-4-(4-phenylphenyl)quinazoline;4-(4-phenylphenyl)-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinazoline?
The IUPAC name of 2-(3-chlorophenyl)-4-(4-phenylphenyl)quinazoline;4-(4-phenylphenyl)-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinazoline (CID 158623072) is 2-(3-chlorophenyl)-4-(4-phenylphenyl)quinazoline;4-(4-phenylphenyl)-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinazoline.
What is the SMILES notation for 2-(3-chlorophenyl)-4-(4-phenylphenyl)quinazoline;4-(4-phenylphenyl)-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinazoline?
The canonical SMILES for 2-(3-chlorophenyl)-4-(4-phenylphenyl)quinazoline;4-(4-phenylphenyl)-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinazoline is CC1(C)OB(c2cccc(-c3nc(-c4ccc(-c5ccccc5)cc4)c4ccccc4n3)c2)OC1(C)C.Clc1cccc(-c2nc(-c3ccc(-c4ccccc4)cc3)c3ccccc3n2)c1.
What is the InChIKey of 2-(3-chlorophenyl)-4-(4-phenylphenyl)quinazoline;4-(4-phenylphenyl)-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinazoline?
The InChIKey is HYFZJPWBXCJAAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29BN2O2.C26H17ClN2/c1-31(2)32(3,4)37-33(36-31)26-14-10-13-25(21-26)30-34-28-16-9-8-15-27(28)29(35-30)24-19-17-23(18-20-24)22-11-6-5-7-12-22;27-22-10-6-9-21(17-22)26-28-24-12-5-4-11-23(24)25(29-26)20-15-13-19(14-16-20)18-7-2-1-3-8-18/h5-21H,1-4H3;1-17H.
What are the key properties of 2-(3-chlorophenyl)-4-(4-phenylphenyl)quinazoline;4-(4-phenylphenyl)-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinazoline?
2-(3-chlorophenyl)-4-(4-phenylphenyl)quinazoline;4-(4-phenylphenyl)-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinazoline has a molecular weight of 877.30 g/mol, XLogP of 14.21, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-4-(4-phenylphenyl)quinazoline;4-(4-phenylphenyl)-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinazoline is sourced from PubChem (CID 158623072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).