2-[4-[1-[3-[(Z)-prop-1-enyl]spiro[chromene-4,9'-fluorene]-2-yl]ethenyl]phenyl]-1,10-phenanthroline

C44H30N2O — CID 166710623

About 2-[4-[1-[3-[(Z)-prop-1-enyl]spiro[chromene-4,9'-fluorene]-2-yl]ethenyl]phenyl]-1,10-phenanthroline

2-[4-[1-[3-[(Z)-prop-1-enyl]spiro[chromene-4,9'-fluorene]-2-yl]ethenyl]phenyl]-1,10-phenanthroline (PubChem CID 166710623) has the molecular formula C44H30N2O and a molecular weight of 602.74 g/mol. Its IUPAC name is 2-[4-[1-[3-[(Z)-prop-1-enyl]spiro[chromene-4,9'-fluorene]-2-yl]ethenyl]phenyl]-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2-[4-[1-[3-[(Z)-prop-1-enyl]spiro[chromene-4,9'-fluorene]-2-yl]ethenyl]phenyl]-1,10-phenanthroline
• PubChem CID: 166710623
• Molecular Formula: C44H30N2O
• Molecular Weight: 602.74 g/mol
• Exact Mass: 602.24
• IUPAC Name: 2-[4-[1-[3-[(Z)-prop-1-enyl]spiro[chromene-4,9'-fluorene]-2-yl]ethenyl]phenyl]-1,10-phenanthroline
• SMILES: C=C(C1=C(/C=C\C)C2(c3ccccc3O1)c1ccccc1-c1ccccc12)c1ccc(-c2ccc3ccc4cccnc4c3n2)cc1
• InChI: InChI=1S/C44H30N2O/c1-3-11-38-43(47-40-18-9-8-17-37(40)44(38)35-15-6-4-13-33(35)34-14-5-7-16-36(34)44)28(2)29-19-21-30(22-20-29)39-26-25-32-24-23-31-12-10-27-45-41(31)42(32)46-39/h3-27H,2H2,1H3/b11-3-
• InChIKey: GQEWFCHHCHEYLX-JYOAFUTRSA-N
• XLogP: 10.70
• TPSA: 35.01 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.74
LogP ≤ 5	10.70
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 2-[4-[1-[3-[(Z)-prop-1-enyl]spiro[chromene-4,9'-fluorene]-2-yl]ethenyl]phenyl]-1,10-phenanthroline?

The IUPAC name of 2-[4-[1-[3-[(Z)-prop-1-enyl]spiro[chromene-4,9'-fluorene]-2-yl]ethenyl]phenyl]-1,10-phenanthroline (CID 166710623) is 2-[4-[1-[3-[(Z)-prop-1-enyl]spiro[chromene-4,9'-fluorene]-2-yl]ethenyl]phenyl]-1,10-phenanthroline.

What is the SMILES notation for 2-[4-[1-[3-[(Z)-prop-1-enyl]spiro[chromene-4,9'-fluorene]-2-yl]ethenyl]phenyl]-1,10-phenanthroline?

The canonical SMILES for 2-[4-[1-[3-[(Z)-prop-1-enyl]spiro[chromene-4,9'-fluorene]-2-yl]ethenyl]phenyl]-1,10-phenanthroline is C=C(C1=C(/C=C\C)C2(c3ccccc3O1)c1ccccc1-c1ccccc12)c1ccc(-c2ccc3ccc4cccnc4c3n2)cc1.

What is the InChIKey of 2-[4-[1-[3-[(Z)-prop-1-enyl]spiro[chromene-4,9'-fluorene]-2-yl]ethenyl]phenyl]-1,10-phenanthroline?

The InChIKey is GQEWFCHHCHEYLX-JYOAFUTRSA-N. The full InChI is InChI=1S/C44H30N2O/c1-3-11-38-43(47-40-18-9-8-17-37(40)44(38)35-15-6-4-13-33(35)34-14-5-7-16-36(34)44)28(2)29-19-21-30(22-20-29)39-26-25-32-24-23-31-12-10-27-45-41(31)42(32)46-39/h3-27H,2H2,1H3/b11-3-.

What are the key properties of 2-[4-[1-[3-[(Z)-prop-1-enyl]spiro[chromene-4,9'-fluorene]-2-yl]ethenyl]phenyl]-1,10-phenanthroline?

2-[4-[1-[3-[(Z)-prop-1-enyl]spiro[chromene-4,9'-fluorene]-2-yl]ethenyl]phenyl]-1,10-phenanthroline has a molecular weight of 602.74 g/mol, XLogP of 10.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[1-[3-[(Z)-prop-1-enyl]spiro[chromene-4,9'-fluorene]-2-yl]ethenyl]phenyl]-1,10-phenanthroline is sourced from PubChem (CID 166710623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).