spiro[1-azaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.020,25]heptacosa-2(14),3(11),4,6,8,12,15,17,19(27),20,22,24-dodecaene-10,9'-fluorene]-26-one

C38H21NO — CID 118343951

About spiro[1-azaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.020,25]heptacosa-2(14),3(11),4,6,8,12,15,17,19(27),20,22,24-dodecaene-10,9'-fluorene]-26-one

spiro[1-azaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.020,25]heptacosa-2(14),3(11),4,6,8,12,15,17,19(27),20,22,24-dodecaene-10,9'-fluorene]-26-one (PubChem CID 118343951) has the molecular formula C38H21NO and a molecular weight of 507.59 g/mol. Its IUPAC name is spiro[1-azaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.020,25]heptacosa-2(14),3(11),4,6,8,12,15,17,19(27),20,22,24-dodecaene-10,9'-fluorene]-26-one.

Molecular Properties

• Compound Name: spiro[1-azaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.020,25]heptacosa-2(14),3(11),4,6,8,12,15,17,19(27),20,22,24-dodecaene-10,9'-fluorene]-26-one
• PubChem CID: 118343951
• Molecular Formula: C38H21NO
• Molecular Weight: 507.59 g/mol
• Exact Mass: 507.16
• IUPAC Name: spiro[1-azaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.020,25]heptacosa-2(14),3(11),4,6,8,12,15,17,19(27),20,22,24-dodecaene-10,9'-fluorene]-26-one
• SMILES: O=c1c2ccccc2c2cccc3c4ccc5c(c4n1c23)-c1ccccc1C51c2ccccc2-c2ccccc21
• InChI: InChI=1S/C38H21NO/c40-37-28-13-2-1-10-22(28)25-15-9-16-26-27-20-21-33-34(36(27)39(37)35(25)26)29-14-5-8-19-32(29)38(33)30-17-6-3-11-23(30)24-12-4-7-18-31(24)38/h1-21H
• InChIKey: SSGIXBSJCPAKKS-UHFFFAOYSA-N
• XLogP: 8.54
• TPSA: 21.48 Ų
• H-Bond Acceptors: 2
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.59
LogP ≤ 5	8.54
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 spiro[1-azaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.020,25]heptacosa-2(14),3(11),4,6,8,12,15,17,19(27),20,22,24-dodecaene-10,9'-fluorene]-26-one?

The IUPAC name of spiro[1-azaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.020,25]heptacosa-2(14),3(11),4,6,8,12,15,17,19(27),20,22,24-dodecaene-10,9'-fluorene]-26-one (CID 118343951) is spiro[1-azaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.020,25]heptacosa-2(14),3(11),4,6,8,12,15,17,19(27),20,22,24-dodecaene-10,9'-fluorene]-26-one.

What is the SMILES notation for spiro[1-azaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.020,25]heptacosa-2(14),3(11),4,6,8,12,15,17,19(27),20,22,24-dodecaene-10,9'-fluorene]-26-one?

The canonical SMILES for spiro[1-azaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.020,25]heptacosa-2(14),3(11),4,6,8,12,15,17,19(27),20,22,24-dodecaene-10,9'-fluorene]-26-one is O=c1c2ccccc2c2cccc3c4ccc5c(c4n1c23)-c1ccccc1C51c2ccccc2-c2ccccc21.

What is the InChIKey of spiro[1-azaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.020,25]heptacosa-2(14),3(11),4,6,8,12,15,17,19(27),20,22,24-dodecaene-10,9'-fluorene]-26-one?

The InChIKey is SSGIXBSJCPAKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H21NO/c40-37-28-13-2-1-10-22(28)25-15-9-16-26-27-20-21-33-34(36(27)39(37)35(25)26)29-14-5-8-19-32(29)38(33)30-17-6-3-11-23(30)24-12-4-7-18-31(24)38/h1-21H.

What are the key properties of spiro[1-azaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.020,25]heptacosa-2(14),3(11),4,6,8,12,15,17,19(27),20,22,24-dodecaene-10,9'-fluorene]-26-one?

spiro[1-azaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.020,25]heptacosa-2(14),3(11),4,6,8,12,15,17,19(27),20,22,24-dodecaene-10,9'-fluorene]-26-one has a molecular weight of 507.59 g/mol, XLogP of 8.54, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for spiro[1-azaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.020,25]heptacosa-2(14),3(11),4,6,8,12,15,17,19(27),20,22,24-dodecaene-10,9'-fluorene]-26-one is sourced from PubChem (CID 118343951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).