4-spiro[fluorene-9,9'-xanthene]-3'-yl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene

C44H26N2O — CID 140947174

About 4-spiro[fluorene-9,9'-xanthene]-3'-yl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene

4-spiro[fluorene-9,9'-xanthene]-3'-yl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene (PubChem CID 140947174) has the molecular formula C44H26N2O and a molecular weight of 598.71 g/mol. Its IUPAC name is 4-spiro[fluorene-9,9'-xanthene]-3'-yl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene.

Molecular Properties

• Compound Name: 4-spiro[fluorene-9,9'-xanthene]-3'-yl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
• PubChem CID: 140947174
• Molecular Formula: C44H26N2O
• Molecular Weight: 598.71 g/mol
• Exact Mass: 598.20
• IUPAC Name: 4-spiro[fluorene-9,9'-xanthene]-3'-yl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
• SMILES: c1ccc2c(c1)Oc1cc(-c3ccc4c5ccccc5n5c6ccccc6nc5c4c3)ccc1C21c2ccccc2-c2ccccc21
• InChI: InChI=1S/C44H26N2O/c1-4-14-34-30(11-1)31-12-2-5-15-35(31)44(34)36-16-6-10-20-41(36)47-42-26-28(22-24-37(42)44)27-21-23-29-32-13-3-8-18-39(32)46-40-19-9-7-17-38(40)45-43(46)33(29)25-27/h1-26H
• InChIKey: IDOSSLAWANCWTP-UHFFFAOYSA-N
• XLogP: 10.93
• TPSA: 26.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.71
LogP ≤ 5	10.93
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 4-spiro[fluorene-9,9'-xanthene]-3'-yl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?

The IUPAC name of 4-spiro[fluorene-9,9'-xanthene]-3'-yl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene (CID 140947174) is 4-spiro[fluorene-9,9'-xanthene]-3'-yl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene.

What is the SMILES notation for 4-spiro[fluorene-9,9'-xanthene]-3'-yl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?

The canonical SMILES for 4-spiro[fluorene-9,9'-xanthene]-3'-yl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene is c1ccc2c(c1)Oc1cc(-c3ccc4c5ccccc5n5c6ccccc6nc5c4c3)ccc1C21c2ccccc2-c2ccccc21.

What is the InChIKey of 4-spiro[fluorene-9,9'-xanthene]-3'-yl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?

The InChIKey is IDOSSLAWANCWTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N2O/c1-4-14-34-30(11-1)31-12-2-5-15-35(31)44(34)36-16-6-10-20-41(36)47-42-26-28(22-24-37(42)44)27-21-23-29-32-13-3-8-18-39(32)46-40-19-9-7-17-38(40)45-43(46)33(29)25-27/h1-26H.

What are the key properties of 4-spiro[fluorene-9,9'-xanthene]-3'-yl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?

4-spiro[fluorene-9,9'-xanthene]-3'-yl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene has a molecular weight of 598.71 g/mol, XLogP of 10.93, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-spiro[fluorene-9,9'-xanthene]-3'-yl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene is sourced from PubChem (CID 140947174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).