2-phenyl-4-(4-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-1'-ylphenyl)quinazoline

C53H32N2O — CID 139306367

About 2-phenyl-4-(4-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-1'-ylphenyl)quinazoline

2-phenyl-4-(4-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-1'-ylphenyl)quinazoline (PubChem CID 139306367) has the molecular formula C53H32N2O and a molecular weight of 712.85 g/mol. Its IUPAC name is 2-phenyl-4-(4-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-1'-ylphenyl)quinazoline.

Molecular Properties

• Compound Name: 2-phenyl-4-(4-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-1'-ylphenyl)quinazoline
• PubChem CID: 139306367
• Molecular Formula: C53H32N2O
• Molecular Weight: 712.85 g/mol
• Exact Mass: 712.25
• IUPAC Name: 2-phenyl-4-(4-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-1'-ylphenyl)quinazoline
• SMILES: c1ccc(-c2nc(-c3ccc(-c4cccc5c4C4(c6ccccc6-5)c5ccc6ccccc6c5Oc5c4ccc4ccccc54)cc3)c3ccccc3n2)cc1
• InChI: InChI=1S/C53H32N2O/c1-2-15-37(16-3-1)52-54-47-24-11-9-20-43(47)49(55-52)36-27-25-35(26-28-36)38-21-12-22-42-41-19-8-10-23-44(41)53(48(38)42)45-31-29-33-13-4-6-17-39(33)50(45)56-51-40-18-7-5-14-34(40)30-32-46(51)53/h1-32H
• InChIKey: AZPARMPZBRAKRH-UHFFFAOYSA-N
• XLogP: 13.41
• TPSA: 35.01 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.85
LogP ≤ 5	13.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4-(4-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-1'-ylphenyl)quinazoline?

The IUPAC name of 2-phenyl-4-(4-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-1'-ylphenyl)quinazoline (CID 139306367) is 2-phenyl-4-(4-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-1'-ylphenyl)quinazoline.

What is the SMILES notation for 2-phenyl-4-(4-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-1'-ylphenyl)quinazoline?

The canonical SMILES for 2-phenyl-4-(4-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-1'-ylphenyl)quinazoline is c1ccc(-c2nc(-c3ccc(-c4cccc5c4C4(c6ccccc6-5)c5ccc6ccccc6c5Oc5c4ccc4ccccc54)cc3)c3ccccc3n2)cc1.

What is the InChIKey of 2-phenyl-4-(4-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-1'-ylphenyl)quinazoline?

The InChIKey is AZPARMPZBRAKRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H32N2O/c1-2-15-37(16-3-1)52-54-47-24-11-9-20-43(47)49(55-52)36-27-25-35(26-28-36)38-21-12-22-42-41-19-8-10-23-44(41)53(48(38)42)45-31-29-33-13-4-6-17-39(33)50(45)56-51-40-18-7-5-14-34(40)30-32-46(51)53/h1-32H.

What are the key properties of 2-phenyl-4-(4-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-1'-ylphenyl)quinazoline?

2-phenyl-4-(4-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-1'-ylphenyl)quinazoline has a molecular weight of 712.85 g/mol, XLogP of 13.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenyl-4-(4-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-1'-ylphenyl)quinazoline is sourced from PubChem (CID 139306367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).