25-(4-dibenzofuran-2-ylquinazolin-2-yl)-25-azahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,23-dodecaene

C44H25N3O — CID 134235598

About 25-(4-dibenzofuran-2-ylquinazolin-2-yl)-25-azahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,23-dodecaene

25-(4-dibenzofuran-2-ylquinazolin-2-yl)-25-azahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,23-dodecaene (PubChem CID 134235598) has the molecular formula C44H25N3O and a molecular weight of 611.70 g/mol. Its IUPAC name is 25-(4-dibenzofuran-2-ylquinazolin-2-yl)-25-azahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,23-dodecaene.

Molecular Properties

• Compound Name: 25-(4-dibenzofuran-2-ylquinazolin-2-yl)-25-azahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,23-dodecaene
• PubChem CID: 134235598
• Molecular Formula: C44H25N3O
• Molecular Weight: 611.70 g/mol
• Exact Mass: 611.20
• IUPAC Name: 25-(4-dibenzofuran-2-ylquinazolin-2-yl)-25-azahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,23-dodecaene
• SMILES: c1ccc2cc3c(cc2c1)c1c2ccccc2c2ccccc2c1n3-c1nc(-c2ccc3oc4ccccc4c3c2)c2ccccc2n1
• InChI: InChI=1S/C44H25N3O/c1-2-12-27-25-38-36(23-26(27)11-1)41-32-16-5-3-13-29(32)30-14-4-6-17-33(30)43(41)47(38)44-45-37-19-9-7-18-34(37)42(46-44)28-21-22-40-35(24-28)31-15-8-10-20-39(31)48-40/h1-25H
• InChIKey: ZXIDEVNKPVODMR-UHFFFAOYSA-N
• XLogP: 11.75
• TPSA: 43.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.70
LogP ≤ 5	11.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 25-(4-dibenzofuran-2-ylquinazolin-2-yl)-25-azahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,23-dodecaene?

The IUPAC name of 25-(4-dibenzofuran-2-ylquinazolin-2-yl)-25-azahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,23-dodecaene (CID 134235598) is 25-(4-dibenzofuran-2-ylquinazolin-2-yl)-25-azahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,23-dodecaene.

What is the SMILES notation for 25-(4-dibenzofuran-2-ylquinazolin-2-yl)-25-azahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,23-dodecaene?

The canonical SMILES for 25-(4-dibenzofuran-2-ylquinazolin-2-yl)-25-azahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,23-dodecaene is c1ccc2cc3c(cc2c1)c1c2ccccc2c2ccccc2c1n3-c1nc(-c2ccc3oc4ccccc4c3c2)c2ccccc2n1.

What is the InChIKey of 25-(4-dibenzofuran-2-ylquinazolin-2-yl)-25-azahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,23-dodecaene?

The InChIKey is ZXIDEVNKPVODMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H25N3O/c1-2-12-27-25-38-36(23-26(27)11-1)41-32-16-5-3-13-29(32)30-14-4-6-17-33(30)43(41)47(38)44-45-37-19-9-7-18-34(37)42(46-44)28-21-22-40-35(24-28)31-15-8-10-20-39(31)48-40/h1-25H.

What are the key properties of 25-(4-dibenzofuran-2-ylquinazolin-2-yl)-25-azahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,23-dodecaene?

25-(4-dibenzofuran-2-ylquinazolin-2-yl)-25-azahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,23-dodecaene has a molecular weight of 611.70 g/mol, XLogP of 11.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 25-(4-dibenzofuran-2-ylquinazolin-2-yl)-25-azahexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2,4,6,8,10,12,15,17,19,21,23-dodecaene is sourced from PubChem (CID 134235598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).