2-(4-bromophenyl)-4-(3-cyclohexa-2,4-dien-1-yl-5-phenylphenyl)quinazoline

C32H23BrN2 — CID 134285470

IUPAC2-(4-bromophenyl)-4-(3-cyclohexa-2,4-dien-1-yl-5-phenylphenyl)quinazoline
SMILESBrc1ccc(-c2nc(-c3cc(-c4ccccc4)cc(C4C=CC=CC4)c3)c3ccccc3n2)cc1
InChIInChI=1S/C32H23BrN2/c33-28-17-15-24(16-18-28)32-34-30-14-8-7-13-29(30)31(35-32)27-20-25(22-9-3-1-4-10-22)19-26(21-27)23-11-5-2-6-12-23/h1-11,13-21,23H,12H2
InChIKeyGTGDRGRUKHUYEJ-UHFFFAOYSA-N
MW515.45 g/mol
LogP8.99
Rot. Bonds4

About 2-(4-bromophenyl)-4-(3-cyclohexa-2,4-dien-1-yl-5-phenylphenyl)quinazoline

2-(4-bromophenyl)-4-(3-cyclohexa-2,4-dien-1-yl-5-phenylphenyl)quinazoline (PubChem CID 134285470) has the molecular formula C32H23BrN2 and a molecular weight of 515.45 g/mol. Its IUPAC name is 2-(4-bromophenyl)-4-(3-cyclohexa-2,4-dien-1-yl-5-phenylphenyl)quinazoline.

Molecular Properties

Compound Name2-(4-bromophenyl)-4-(3-cyclohexa-2,4-dien-1-yl-5-phenylphenyl)quinazoline
PubChem CID134285470
Molecular FormulaC32H23BrN2
Molecular Weight515.45 g/mol
Exact Mass514.10
IUPAC Name2-(4-bromophenyl)-4-(3-cyclohexa-2,4-dien-1-yl-5-phenylphenyl)quinazoline
SMILESBrc1ccc(-c2nc(-c3cc(-c4ccccc4)cc(C4C=CC=CC4)c3)c3ccccc3n2)cc1
InChIInChI=1S/C32H23BrN2/c33-28-17-15-24(16-18-28)32-34-30-14-8-7-13-29(30)31(35-32)27-20-25(22-9-3-1-4-10-22)19-26(21-27)23-11-5-2-6-12-23/h1-11,13-21,23H,12H2
InChIKeyGTGDRGRUKHUYEJ-UHFFFAOYSA-N
XLogP8.99
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.45
LogP ≤ 58.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-4-(3-cyclohexa-2,4-dien-1-yl-5-phenylphenyl)quinazoline?
The IUPAC name of 2-(4-bromophenyl)-4-(3-cyclohexa-2,4-dien-1-yl-5-phenylphenyl)quinazoline (CID 134285470) is 2-(4-bromophenyl)-4-(3-cyclohexa-2,4-dien-1-yl-5-phenylphenyl)quinazoline.
What is the SMILES notation for 2-(4-bromophenyl)-4-(3-cyclohexa-2,4-dien-1-yl-5-phenylphenyl)quinazoline?
The canonical SMILES for 2-(4-bromophenyl)-4-(3-cyclohexa-2,4-dien-1-yl-5-phenylphenyl)quinazoline is Brc1ccc(-c2nc(-c3cc(-c4ccccc4)cc(C4C=CC=CC4)c3)c3ccccc3n2)cc1.
What is the InChIKey of 2-(4-bromophenyl)-4-(3-cyclohexa-2,4-dien-1-yl-5-phenylphenyl)quinazoline?
The InChIKey is GTGDRGRUKHUYEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23BrN2/c33-28-17-15-24(16-18-28)32-34-30-14-8-7-13-29(30)31(35-32)27-20-25(22-9-3-1-4-10-22)19-26(21-27)23-11-5-2-6-12-23/h1-11,13-21,23H,12H2.
What are the key properties of 2-(4-bromophenyl)-4-(3-cyclohexa-2,4-dien-1-yl-5-phenylphenyl)quinazoline?
2-(4-bromophenyl)-4-(3-cyclohexa-2,4-dien-1-yl-5-phenylphenyl)quinazoline has a molecular weight of 515.45 g/mol, XLogP of 8.99, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-4-(3-cyclohexa-2,4-dien-1-yl-5-phenylphenyl)quinazoline is sourced from PubChem (CID 134285470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).