23-(4-phenanthren-9-ylquinazolin-2-yl)-23-azahexacyclo[18.2.1.03,8.09,22.010,15.016,21]tricosa-1,3,5,7,9(22),10,12,14,16(21),17,19-undecaene

C44H25N3 — CID 163682852

About 23-(4-phenanthren-9-ylquinazolin-2-yl)-23-azahexacyclo[18.2.1.03,8.09,22.010,15.016,21]tricosa-1,3,5,7,9(22),10,12,14,16(21),17,19-undecaene

23-(4-phenanthren-9-ylquinazolin-2-yl)-23-azahexacyclo[18.2.1.03,8.09,22.010,15.016,21]tricosa-1,3,5,7,9(22),10,12,14,16(21),17,19-undecaene (PubChem CID 163682852) has the molecular formula C44H25N3 and a molecular weight of 595.71 g/mol. Its IUPAC name is 23-(4-phenanthren-9-ylquinazolin-2-yl)-23-azahexacyclo[18.2.1.03,8.09,22.010,15.016,21]tricosa-1,3,5,7,9(22),10,12,14,16(21),17,19-undecaene.

Molecular Properties

• Compound Name: 23-(4-phenanthren-9-ylquinazolin-2-yl)-23-azahexacyclo[18.2.1.03,8.09,22.010,15.016,21]tricosa-1,3,5,7,9(22),10,12,14,16(21),17,19-undecaene
• PubChem CID: 163682852
• Molecular Formula: C44H25N3
• Molecular Weight: 595.71 g/mol
• Exact Mass: 595.20
• IUPAC Name: 23-(4-phenanthren-9-ylquinazolin-2-yl)-23-azahexacyclo[18.2.1.03,8.09,22.010,15.016,21]tricosa-1,3,5,7,9(22),10,12,14,16(21),17,19-undecaene
• SMILES: c1ccc2c(c1)cc(-c1nc(-n3c4cccc5c6ccccc6c6c7ccccc7cc3c6c54)nc3ccccc13)c1ccccc12
• InChI: InChI=1S/C44H25N3/c1-3-14-28-26(12-1)24-36(31-17-6-5-16-30(28)31)43-35-20-9-10-22-37(35)45-44(46-43)47-38-23-11-21-34-32-18-7-8-19-33(32)40-29-15-4-2-13-27(29)25-39(47)42(40)41(34)38/h1-25H
• InChIKey: JMGPKYZKEIIHJX-UHFFFAOYSA-N
• XLogP: 11.60
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.71
LogP ≤ 5	11.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 23-(4-phenanthren-9-ylquinazolin-2-yl)-23-azahexacyclo[18.2.1.03,8.09,22.010,15.016,21]tricosa-1,3,5,7,9(22),10,12,14,16(21),17,19-undecaene?

The IUPAC name of 23-(4-phenanthren-9-ylquinazolin-2-yl)-23-azahexacyclo[18.2.1.03,8.09,22.010,15.016,21]tricosa-1,3,5,7,9(22),10,12,14,16(21),17,19-undecaene (CID 163682852) is 23-(4-phenanthren-9-ylquinazolin-2-yl)-23-azahexacyclo[18.2.1.03,8.09,22.010,15.016,21]tricosa-1,3,5,7,9(22),10,12,14,16(21),17,19-undecaene.

What is the SMILES notation for 23-(4-phenanthren-9-ylquinazolin-2-yl)-23-azahexacyclo[18.2.1.03,8.09,22.010,15.016,21]tricosa-1,3,5,7,9(22),10,12,14,16(21),17,19-undecaene?

The canonical SMILES for 23-(4-phenanthren-9-ylquinazolin-2-yl)-23-azahexacyclo[18.2.1.03,8.09,22.010,15.016,21]tricosa-1,3,5,7,9(22),10,12,14,16(21),17,19-undecaene is c1ccc2c(c1)cc(-c1nc(-n3c4cccc5c6ccccc6c6c7ccccc7cc3c6c54)nc3ccccc13)c1ccccc12.

What is the InChIKey of 23-(4-phenanthren-9-ylquinazolin-2-yl)-23-azahexacyclo[18.2.1.03,8.09,22.010,15.016,21]tricosa-1,3,5,7,9(22),10,12,14,16(21),17,19-undecaene?

The InChIKey is JMGPKYZKEIIHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H25N3/c1-3-14-28-26(12-1)24-36(31-17-6-5-16-30(28)31)43-35-20-9-10-22-37(35)45-44(46-43)47-38-23-11-21-34-32-18-7-8-19-33(32)40-29-15-4-2-13-27(29)25-39(47)42(40)41(34)38/h1-25H.

What are the key properties of 23-(4-phenanthren-9-ylquinazolin-2-yl)-23-azahexacyclo[18.2.1.03,8.09,22.010,15.016,21]tricosa-1,3,5,7,9(22),10,12,14,16(21),17,19-undecaene?

23-(4-phenanthren-9-ylquinazolin-2-yl)-23-azahexacyclo[18.2.1.03,8.09,22.010,15.016,21]tricosa-1,3,5,7,9(22),10,12,14,16(21),17,19-undecaene has a molecular weight of 595.71 g/mol, XLogP of 11.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 23-(4-phenanthren-9-ylquinazolin-2-yl)-23-azahexacyclo[18.2.1.03,8.09,22.010,15.016,21]tricosa-1,3,5,7,9(22),10,12,14,16(21),17,19-undecaene is sourced from PubChem (CID 163682852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).