(3Z,4E)-9-[4-(4-phenylphenyl)quinazolin-2-yl]-3,4-di(propylidene)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole

C44H42BN3O2 — CID 142461155

About (3Z,4E)-9-[4-(4-phenylphenyl)quinazolin-2-yl]-3,4-di(propylidene)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole

(3Z,4E)-9-[4-(4-phenylphenyl)quinazolin-2-yl]-3,4-di(propylidene)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole (PubChem CID 142461155) has the molecular formula C44H42BN3O2 and a molecular weight of 655.65 g/mol. Its IUPAC name is (3Z,4E)-9-[4-(4-phenylphenyl)quinazolin-2-yl]-3,4-di(propylidene)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole.

Molecular Properties

• Compound Name: (3Z,4E)-9-[4-(4-phenylphenyl)quinazolin-2-yl]-3,4-di(propylidene)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
• PubChem CID: 142461155
• Molecular Formula: C44H42BN3O2
• Molecular Weight: 655.65 g/mol
• Exact Mass: 655.34
• IUPAC Name: (3Z,4E)-9-[4-(4-phenylphenyl)quinazolin-2-yl]-3,4-di(propylidene)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
• SMILES: CC/C=c1/ccc2c(/c1=C/CC)c1cc(B3OC(C)(C)C(C)(C)O3)ccc1n2-c1nc(-c2ccc(-c3ccccc3)cc2)c2ccccc2n1
• InChI: InChI=1S/C44H42BN3O2/c1-7-14-31-24-26-39-40(34(31)15-8-2)36-28-33(45-49-43(3,4)44(5,6)50-45)25-27-38(36)48(39)42-46-37-19-13-12-18-35(37)41(47-42)32-22-20-30(21-23-32)29-16-10-9-11-17-29/h9-28H,7-8H2,1-6H3/b31-14-,34-15+
• InChIKey: UIWFWDHOBIFKQM-GSYLRHPGSA-N
• XLogP: 8.74
• TPSA: 49.17 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.65
LogP ≤ 5	8.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3Z,4E)-9-[4-(4-phenylphenyl)quinazolin-2-yl]-3,4-di(propylidene)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole?

The IUPAC name of (3Z,4E)-9-[4-(4-phenylphenyl)quinazolin-2-yl]-3,4-di(propylidene)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole (CID 142461155) is (3Z,4E)-9-[4-(4-phenylphenyl)quinazolin-2-yl]-3,4-di(propylidene)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole.

What is the SMILES notation for (3Z,4E)-9-[4-(4-phenylphenyl)quinazolin-2-yl]-3,4-di(propylidene)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole?

The canonical SMILES for (3Z,4E)-9-[4-(4-phenylphenyl)quinazolin-2-yl]-3,4-di(propylidene)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole is CC/C=c1/ccc2c(/c1=C/CC)c1cc(B3OC(C)(C)C(C)(C)O3)ccc1n2-c1nc(-c2ccc(-c3ccccc3)cc2)c2ccccc2n1.

What is the InChIKey of (3Z,4E)-9-[4-(4-phenylphenyl)quinazolin-2-yl]-3,4-di(propylidene)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole?

The InChIKey is UIWFWDHOBIFKQM-GSYLRHPGSA-N. The full InChI is InChI=1S/C44H42BN3O2/c1-7-14-31-24-26-39-40(34(31)15-8-2)36-28-33(45-49-43(3,4)44(5,6)50-45)25-27-38(36)48(39)42-46-37-19-13-12-18-35(37)41(47-42)32-22-20-30(21-23-32)29-16-10-9-11-17-29/h9-28H,7-8H2,1-6H3/b31-14-,34-15+.

What are the key properties of (3Z,4E)-9-[4-(4-phenylphenyl)quinazolin-2-yl]-3,4-di(propylidene)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole?

(3Z,4E)-9-[4-(4-phenylphenyl)quinazolin-2-yl]-3,4-di(propylidene)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole has a molecular weight of 655.65 g/mol, XLogP of 8.74, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z,4E)-9-[4-(4-phenylphenyl)quinazolin-2-yl]-3,4-di(propylidene)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole is sourced from PubChem (CID 142461155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).