4'-(N-phenylanilino)spiro[21-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15,17,19-nonaene-10,9'-fluorene]-14-one

C44H27NOS — CID 164757699

About 4'-(N-phenylanilino)spiro[21-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15,17,19-nonaene-10,9'-fluorene]-14-one

4'-(N-phenylanilino)spiro[21-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15,17,19-nonaene-10,9'-fluorene]-14-one (PubChem CID 164757699) has the molecular formula C44H27NOS and a molecular weight of 617.77 g/mol. Its IUPAC name is 4'-(N-phenylanilino)spiro[21-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15,17,19-nonaene-10,9'-fluorene]-14-one.

Molecular Properties

• Compound Name: 4'-(N-phenylanilino)spiro[21-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15,17,19-nonaene-10,9'-fluorene]-14-one
• PubChem CID: 164757699
• Molecular Formula: C44H27NOS
• Molecular Weight: 617.77 g/mol
• Exact Mass: 617.18
• IUPAC Name: 4'-(N-phenylanilino)spiro[21-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15,17,19-nonaene-10,9'-fluorene]-14-one
• SMILES: O=c1c2ccccc2sc2cc3c(cc12)C1(c2ccccc2-3)c2ccccc2-c2c(N(c3ccccc3)c3ccccc3)cccc21
• InChI: InChI=1S/C44H27NOS/c46-43-32-20-9-12-25-40(32)47-41-27-33-30-18-7-10-21-35(30)44(38(33)26-34(41)43)36-22-11-8-19-31(36)42-37(44)23-13-24-39(42)45(28-14-3-1-4-15-28)29-16-5-2-6-17-29/h1-27H
• InChIKey: KOWDEMXAIPLDFZ-UHFFFAOYSA-N
• XLogP: 11.23
• TPSA: 20.31 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.77
LogP ≤ 5	11.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4'-(N-phenylanilino)spiro[21-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15,17,19-nonaene-10,9'-fluorene]-14-one?

The IUPAC name of 4'-(N-phenylanilino)spiro[21-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15,17,19-nonaene-10,9'-fluorene]-14-one (CID 164757699) is 4'-(N-phenylanilino)spiro[21-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15,17,19-nonaene-10,9'-fluorene]-14-one.

What is the SMILES notation for 4'-(N-phenylanilino)spiro[21-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15,17,19-nonaene-10,9'-fluorene]-14-one?

The canonical SMILES for 4'-(N-phenylanilino)spiro[21-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15,17,19-nonaene-10,9'-fluorene]-14-one is O=c1c2ccccc2sc2cc3c(cc12)C1(c2ccccc2-3)c2ccccc2-c2c(N(c3ccccc3)c3ccccc3)cccc21.

What is the InChIKey of 4'-(N-phenylanilino)spiro[21-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15,17,19-nonaene-10,9'-fluorene]-14-one?

The InChIKey is KOWDEMXAIPLDFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27NOS/c46-43-32-20-9-12-25-40(32)47-41-27-33-30-18-7-10-21-35(30)44(38(33)26-34(41)43)36-22-11-8-19-31(36)42-37(44)23-13-24-39(42)45(28-14-3-1-4-15-28)29-16-5-2-6-17-29/h1-27H.

What are the key properties of 4'-(N-phenylanilino)spiro[21-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15,17,19-nonaene-10,9'-fluorene]-14-one?

4'-(N-phenylanilino)spiro[21-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15,17,19-nonaene-10,9'-fluorene]-14-one has a molecular weight of 617.77 g/mol, XLogP of 11.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4'-(N-phenylanilino)spiro[21-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15,17,19-nonaene-10,9'-fluorene]-14-one is sourced from PubChem (CID 164757699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).