15-ethyl-8-phenyl-3-(9,9'-spirobi[fluorene]-2-yl)-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene

C46H31N3 — CID 122493043

About 15-ethyl-8-phenyl-3-(9,9'-spirobi[fluorene]-2-yl)-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene

15-ethyl-8-phenyl-3-(9,9'-spirobi[fluorene]-2-yl)-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene (PubChem CID 122493043) has the molecular formula C46H31N3 and a molecular weight of 625.78 g/mol. Its IUPAC name is 15-ethyl-8-phenyl-3-(9,9'-spirobi[fluorene]-2-yl)-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene.

Molecular Properties

• Compound Name: 15-ethyl-8-phenyl-3-(9,9'-spirobi[fluorene]-2-yl)-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene
• PubChem CID: 122493043
• Molecular Formula: C46H31N3
• Molecular Weight: 625.78 g/mol
• Exact Mass: 625.25
• IUPAC Name: 15-ethyl-8-phenyl-3-(9,9'-spirobi[fluorene]-2-yl)-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene
• SMILES: CCc1nc2cccc3c2n1-c1c(-c2ccc4c(c2)C2(c5ccccc5-c5ccccc52)c2ccccc2-4)cccc1N3c1ccccc1
• InChI: InChI=1S/C46H31N3/c1-2-43-47-40-23-13-25-42-45(40)49(43)44-31(19-12-24-41(44)48(42)30-14-4-3-5-15-30)29-26-27-35-34-18-8-11-22-38(34)46(39(35)28-29)36-20-9-6-16-32(36)33-17-7-10-21-37(33)46/h3-28H,2H2,1H3
• InChIKey: KZRHOIDAVBOGKT-UHFFFAOYSA-N
• XLogP: 11.38
• TPSA: 21.06 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.78
LogP ≤ 5	11.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 15-ethyl-8-phenyl-3-(9,9'-spirobi[fluorene]-2-yl)-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene?

The IUPAC name of 15-ethyl-8-phenyl-3-(9,9'-spirobi[fluorene]-2-yl)-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene (CID 122493043) is 15-ethyl-8-phenyl-3-(9,9'-spirobi[fluorene]-2-yl)-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene.

What is the SMILES notation for 15-ethyl-8-phenyl-3-(9,9'-spirobi[fluorene]-2-yl)-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene?

The canonical SMILES for 15-ethyl-8-phenyl-3-(9,9'-spirobi[fluorene]-2-yl)-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene is CCc1nc2cccc3c2n1-c1c(-c2ccc4c(c2)C2(c5ccccc5-c5ccccc52)c2ccccc2-4)cccc1N3c1ccccc1.

What is the InChIKey of 15-ethyl-8-phenyl-3-(9,9'-spirobi[fluorene]-2-yl)-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene?

The InChIKey is KZRHOIDAVBOGKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H31N3/c1-2-43-47-40-23-13-25-42-45(40)49(43)44-31(19-12-24-41(44)48(42)30-14-4-3-5-15-30)29-26-27-35-34-18-8-11-22-38(34)46(39(35)28-29)36-20-9-6-16-32(36)33-17-7-10-21-37(33)46/h3-28H,2H2,1H3.

What are the key properties of 15-ethyl-8-phenyl-3-(9,9'-spirobi[fluorene]-2-yl)-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene?

15-ethyl-8-phenyl-3-(9,9'-spirobi[fluorene]-2-yl)-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene has a molecular weight of 625.78 g/mol, XLogP of 11.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 15-ethyl-8-phenyl-3-(9,9'-spirobi[fluorene]-2-yl)-1,8,14-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaene is sourced from PubChem (CID 122493043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).