6-[5-(4-phenylquinazolin-2-yl)naphthalen-1-yl]spiro[6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaene-18,9'-fluorene]

C53H31N3 — CID 170668224

About 6-[5-(4-phenylquinazolin-2-yl)naphthalen-1-yl]spiro[6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaene-18,9'-fluorene]

6-[5-(4-phenylquinazolin-2-yl)naphthalen-1-yl]spiro[6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaene-18,9'-fluorene] (PubChem CID 170668224) has the molecular formula C53H31N3 and a molecular weight of 709.85 g/mol. Its IUPAC name is 6-[5-(4-phenylquinazolin-2-yl)naphthalen-1-yl]spiro[6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaene-18,9'-fluorene].

Molecular Properties

• Compound Name: 6-[5-(4-phenylquinazolin-2-yl)naphthalen-1-yl]spiro[6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaene-18,9'-fluorene]
• PubChem CID: 170668224
• Molecular Formula: C53H31N3
• Molecular Weight: 709.85 g/mol
• Exact Mass: 709.25
• IUPAC Name: 6-[5-(4-phenylquinazolin-2-yl)naphthalen-1-yl]spiro[6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaene-18,9'-fluorene]
• SMILES: c1ccc(-c2nc(-c3cccc4c(-n5c6cccc7c6c6c8c(cccc8ccc65)C75c6ccccc6-c6ccccc65)cccc34)nc3ccccc23)cc1
• InChI: InChI=1S/C53H31N3/c1-2-14-33(15-3-1)51-39-19-6-9-27-44(39)54-52(55-51)38-22-11-21-37-34(38)20-12-28-45(37)56-46-29-13-26-43-49(46)50-47(56)31-30-32-16-10-25-42(48(32)50)53(43)40-23-7-4-17-35(40)36-18-5-8-24-41(36)53/h1-31H
• InChIKey: RPTVVHVVQJQBSN-UHFFFAOYSA-N
• XLogP: 13.04
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.85
LogP ≤ 5	13.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 6-[5-(4-phenylquinazolin-2-yl)naphthalen-1-yl]spiro[6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaene-18,9'-fluorene]?

The IUPAC name of 6-[5-(4-phenylquinazolin-2-yl)naphthalen-1-yl]spiro[6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaene-18,9'-fluorene] (CID 170668224) is 6-[5-(4-phenylquinazolin-2-yl)naphthalen-1-yl]spiro[6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaene-18,9'-fluorene].

What is the SMILES notation for 6-[5-(4-phenylquinazolin-2-yl)naphthalen-1-yl]spiro[6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaene-18,9'-fluorene]?

The canonical SMILES for 6-[5-(4-phenylquinazolin-2-yl)naphthalen-1-yl]spiro[6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaene-18,9'-fluorene] is c1ccc(-c2nc(-c3cccc4c(-n5c6cccc7c6c6c8c(cccc8ccc65)C75c6ccccc6-c6ccccc65)cccc34)nc3ccccc23)cc1.

What is the InChIKey of 6-[5-(4-phenylquinazolin-2-yl)naphthalen-1-yl]spiro[6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaene-18,9'-fluorene]?

The InChIKey is RPTVVHVVQJQBSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H31N3/c1-2-14-33(15-3-1)51-39-19-6-9-27-44(39)54-52(55-51)38-22-11-21-37-34(38)20-12-28-45(37)56-46-29-13-26-43-49(46)50-47(56)31-30-32-16-10-25-42(48(32)50)53(43)40-23-7-4-17-35(40)36-18-5-8-24-41(36)53/h1-31H.

What are the key properties of 6-[5-(4-phenylquinazolin-2-yl)naphthalen-1-yl]spiro[6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaene-18,9'-fluorene]?

6-[5-(4-phenylquinazolin-2-yl)naphthalen-1-yl]spiro[6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaene-18,9'-fluorene] has a molecular weight of 709.85 g/mol, XLogP of 13.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-(4-phenylquinazolin-2-yl)naphthalen-1-yl]spiro[6-azapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaene-18,9'-fluorene] is sourced from PubChem (CID 170668224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).