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

C32H29BN2O2 — CID 140796914

IUPAC4-(3-phenylphenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinazoline
SMILESCC1(C)OB(c2ccc(-c3nc(-c4cccc(-c5ccccc5)c4)c4ccccc4n3)cc2)OC1(C)C
InChIInChI=1S/C32H29BN2O2/c1-31(2)32(3,4)37-33(36-31)26-19-17-23(18-20-26)30-34-28-16-9-8-15-27(28)29(35-30)25-14-10-13-24(21-25)22-11-6-5-7-12-22/h5-21H,1-4H3
InChIKeyMKYVIPGBAHYHBI-UHFFFAOYSA-N
MW484.41 g/mol
LogP6.93
Rot. Bonds4

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

4-(3-phenylphenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinazoline (PubChem CID 140796914) has the molecular formula C32H29BN2O2 and a molecular weight of 484.41 g/mol. Its IUPAC name is 4-(3-phenylphenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinazoline.

Molecular Properties

Compound Name4-(3-phenylphenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinazoline
PubChem CID140796914
Molecular FormulaC32H29BN2O2
Molecular Weight484.41 g/mol
Exact Mass484.23
IUPAC Name4-(3-phenylphenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinazoline
SMILESCC1(C)OB(c2ccc(-c3nc(-c4cccc(-c5ccccc5)c4)c4ccccc4n3)cc2)OC1(C)C
InChIInChI=1S/C32H29BN2O2/c1-31(2)32(3,4)37-33(36-31)26-19-17-23(18-20-26)30-34-28-16-9-8-15-27(28)29(35-30)25-14-10-13-24(21-25)22-11-6-5-7-12-22/h5-21H,1-4H3
InChIKeyMKYVIPGBAHYHBI-UHFFFAOYSA-N
XLogP6.93
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.41
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-(3-phenylphenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinazoline?
The IUPAC name of 4-(3-phenylphenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinazoline (CID 140796914) is 4-(3-phenylphenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinazoline.
What is the SMILES notation for 4-(3-phenylphenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinazoline?
The canonical SMILES for 4-(3-phenylphenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinazoline is CC1(C)OB(c2ccc(-c3nc(-c4cccc(-c5ccccc5)c4)c4ccccc4n3)cc2)OC1(C)C.
What is the InChIKey of 4-(3-phenylphenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinazoline?
The InChIKey is MKYVIPGBAHYHBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29BN2O2/c1-31(2)32(3,4)37-33(36-31)26-19-17-23(18-20-26)30-34-28-16-9-8-15-27(28)29(35-30)25-14-10-13-24(21-25)22-11-6-5-7-12-22/h5-21H,1-4H3.
What are the key properties of 4-(3-phenylphenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinazoline?
4-(3-phenylphenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinazoline has a molecular weight of 484.41 g/mol, XLogP of 6.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-phenylphenyl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinazoline is sourced from PubChem (CID 140796914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).