4-(4-phenylphenyl)-2-spiro[fluorene-9,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene]-2-ylquinazoline

C47H28N2 — CID 153357768

About 4-(4-phenylphenyl)-2-spiro[fluorene-9,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene]-2-ylquinazoline

4-(4-phenylphenyl)-2-spiro[fluorene-9,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene]-2-ylquinazoline (PubChem CID 153357768) has the molecular formula C47H28N2 and a molecular weight of 620.76 g/mol. Its IUPAC name is 4-(4-phenylphenyl)-2-spiro[fluorene-9,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene]-2-ylquinazoline.

Molecular Properties

• Compound Name: 4-(4-phenylphenyl)-2-spiro[fluorene-9,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene]-2-ylquinazoline
• PubChem CID: 153357768
• Molecular Formula: C47H28N2
• Molecular Weight: 620.76 g/mol
• Exact Mass: 620.23
• IUPAC Name: 4-(4-phenylphenyl)-2-spiro[fluorene-9,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene]-2-ylquinazoline
• SMILES: c1ccc(-c2ccc(-c3nc(-c4ccc5c(c4)C4(c6ccccc6-5)c5cccc6ccc7cccc4c7c56)nc4ccccc34)cc2)cc1
• InChI: InChI=1S/C47H28N2/c1-2-10-29(11-3-1)30-20-24-33(25-21-30)45-37-15-5-7-19-42(37)48-46(49-45)34-26-27-36-35-14-4-6-16-38(35)47(41(36)28-34)39-17-8-12-31-22-23-32-13-9-18-40(47)44(32)43(31)39/h1-28H
• InChIKey: MKMVZRUNLOATIW-UHFFFAOYSA-N
• XLogP: 11.61
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.76
LogP ≤ 5	11.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(4-phenylphenyl)-2-spiro[fluorene-9,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene]-2-ylquinazoline?

The IUPAC name of 4-(4-phenylphenyl)-2-spiro[fluorene-9,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene]-2-ylquinazoline (CID 153357768) is 4-(4-phenylphenyl)-2-spiro[fluorene-9,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene]-2-ylquinazoline.

What is the SMILES notation for 4-(4-phenylphenyl)-2-spiro[fluorene-9,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene]-2-ylquinazoline?

The canonical SMILES for 4-(4-phenylphenyl)-2-spiro[fluorene-9,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene]-2-ylquinazoline is c1ccc(-c2ccc(-c3nc(-c4ccc5c(c4)C4(c6ccccc6-5)c5cccc6ccc7cccc4c7c56)nc4ccccc34)cc2)cc1.

What is the InChIKey of 4-(4-phenylphenyl)-2-spiro[fluorene-9,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene]-2-ylquinazoline?

The InChIKey is MKMVZRUNLOATIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H28N2/c1-2-10-29(11-3-1)30-20-24-33(25-21-30)45-37-15-5-7-19-42(37)48-46(49-45)34-26-27-36-35-14-4-6-16-38(35)47(41(36)28-34)39-17-8-12-31-22-23-32-13-9-18-40(47)44(32)43(31)39/h1-28H.

What are the key properties of 4-(4-phenylphenyl)-2-spiro[fluorene-9,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene]-2-ylquinazoline?

4-(4-phenylphenyl)-2-spiro[fluorene-9,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene]-2-ylquinazoline has a molecular weight of 620.76 g/mol, XLogP of 11.61, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-phenylphenyl)-2-spiro[fluorene-9,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene]-2-ylquinazoline is sourced from PubChem (CID 153357768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).