31-(4-phenylquinazolin-2-yl)-31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaene

C44H25N3 — CID 155009869

About 31-(4-phenylquinazolin-2-yl)-31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaene

31-(4-phenylquinazolin-2-yl)-31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaene (PubChem CID 155009869) has the molecular formula C44H25N3 and a molecular weight of 595.71 g/mol. Its IUPAC name is 31-(4-phenylquinazolin-2-yl)-31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaene.

Molecular Properties

• Compound Name: 31-(4-phenylquinazolin-2-yl)-31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaene
• PubChem CID: 155009869
• Molecular Formula: C44H25N3
• Molecular Weight: 595.71 g/mol
• Exact Mass: 595.20
• IUPAC Name: 31-(4-phenylquinazolin-2-yl)-31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaene
• SMILES: c1ccc(-c2nc(-n3c4cccc5c4c4c6c(cc7ccccc7c6c6ccccc6c43)-c3ccccc3-5)nc3ccccc23)cc1
• InChI: InChI=1S/C44H25N3/c1-2-13-26(14-3-1)42-34-21-10-11-23-36(34)45-44(46-42)47-37-24-12-22-31-29-17-6-7-18-30(29)35-25-27-15-4-5-16-28(27)38-32-19-8-9-20-33(32)43(47)41(39(31)37)40(35)38/h1-25H
• InChIKey: KEIIVRSDBUNRJH-UHFFFAOYSA-N
• XLogP: 11.50
• 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	11.50
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 31-(4-phenylquinazolin-2-yl)-31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaene?

The IUPAC name of 31-(4-phenylquinazolin-2-yl)-31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaene (CID 155009869) is 31-(4-phenylquinazolin-2-yl)-31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaene.

What is the SMILES notation for 31-(4-phenylquinazolin-2-yl)-31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaene?

The canonical SMILES for 31-(4-phenylquinazolin-2-yl)-31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaene is c1ccc(-c2nc(-n3c4cccc5c4c4c6c(cc7ccccc7c6c6ccccc6c43)-c3ccccc3-5)nc3ccccc23)cc1.

What is the InChIKey of 31-(4-phenylquinazolin-2-yl)-31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaene?

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

What are the key properties of 31-(4-phenylquinazolin-2-yl)-31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaene?

31-(4-phenylquinazolin-2-yl)-31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaene has a molecular weight of 595.71 g/mol, XLogP of 11.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 31-(4-phenylquinazolin-2-yl)-31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaene is sourced from PubChem (CID 155009869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).