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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

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACspiro[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
SMILESO=c1c2ccccc2c2cccc3c4ccc5c(c4n1c23)-c1ccccc1C51c2ccccc2-c2ccccc21
InChIInChI=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
InChIKeySSGIXBSJCPAKKS-UHFFFAOYSA-N
MW507.59 g/mol
LogP8.54
Rot. Bonds

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 NameSpiro[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 CID118343951
Molecular FormulaC38H21NO
Molecular Weight507.59 g/mol
Exact Mass507.16
IUPAC Namespiro[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
SMILESO=c1c2ccccc2c2cccc3c4ccc5c(c4n1c23)-c1ccccc1C51c2ccccc2-c2ccccc21
InChIInChI=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
InChIKeySSGIXBSJCPAKKS-UHFFFAOYSA-N
XLogP8.54
TPSA21.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.59
LogP ≤ 58.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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).

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