5'-(9,9-dimethylfluoren-2-yl)-5-(2-pyridin-4-ylphenyl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,8'-chromeno[3,2-c]phenothiazine]

C55H36N4OS — CID 165162453

About 5'-(9,9-dimethylfluoren-2-yl)-5-(2-pyridin-4-ylphenyl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,8'-chromeno[3,2-c]phenothiazine]

5'-(9,9-dimethylfluoren-2-yl)-5-(2-pyridin-4-ylphenyl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,8'-chromeno[3,2-c]phenothiazine] (PubChem CID 165162453) has the molecular formula C55H36N4OS and a molecular weight of 800.99 g/mol. Its IUPAC name is 5'-(9,9-dimethylfluoren-2-yl)-5-(2-pyridin-4-ylphenyl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,8'-chromeno[3,2-c]phenothiazine].

Molecular Properties

• Compound Name: 5'-(9,9-dimethylfluoren-2-yl)-5-(2-pyridin-4-ylphenyl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,8'-chromeno[3,2-c]phenothiazine]
• PubChem CID: 165162453
• Molecular Formula: C55H36N4OS
• Molecular Weight: 800.99 g/mol
• Exact Mass: 800.26
• IUPAC Name: 5'-(9,9-dimethylfluoren-2-yl)-5-(2-pyridin-4-ylphenyl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,8'-chromeno[3,2-c]phenothiazine]
• SMILES: CC1(C)c2ccccc2-c2ccc(N3c4ccccc4Sc4c3ccc3c4Oc4ccccc4C34c3cccnc3-c3ncc(-c5ccccc5-c5ccncc5)cc34)cc21
• InChI: InChI=1S/C55H36N4OS/c1-54(2)40-15-6-5-14-38(40)39-22-21-35(31-44(39)54)59-46-18-8-10-20-49(46)61-53-47(59)24-23-43-52(53)60-48-19-9-7-16-41(48)55(43)42-17-11-27-57-50(42)51-45(55)30-34(32-58-51)37-13-4-3-12-36(37)33-25-28-56-29-26-33/h3-32H,1-2H3
• InChIKey: SBNCNHUDXYZUKW-UHFFFAOYSA-N
• XLogP: 13.92
• TPSA: 51.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.99
LogP ≤ 5	13.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5'-(9,9-dimethylfluoren-2-yl)-5-(2-pyridin-4-ylphenyl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,8'-chromeno[3,2-c]phenothiazine]?

The IUPAC name of 5'-(9,9-dimethylfluoren-2-yl)-5-(2-pyridin-4-ylphenyl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,8'-chromeno[3,2-c]phenothiazine] (CID 165162453) is 5'-(9,9-dimethylfluoren-2-yl)-5-(2-pyridin-4-ylphenyl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,8'-chromeno[3,2-c]phenothiazine].

What is the SMILES notation for 5'-(9,9-dimethylfluoren-2-yl)-5-(2-pyridin-4-ylphenyl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,8'-chromeno[3,2-c]phenothiazine]?

The canonical SMILES for 5'-(9,9-dimethylfluoren-2-yl)-5-(2-pyridin-4-ylphenyl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,8'-chromeno[3,2-c]phenothiazine] is CC1(C)c2ccccc2-c2ccc(N3c4ccccc4Sc4c3ccc3c4Oc4ccccc4C34c3cccnc3-c3ncc(-c5ccccc5-c5ccncc5)cc34)cc21.

What is the InChIKey of 5'-(9,9-dimethylfluoren-2-yl)-5-(2-pyridin-4-ylphenyl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,8'-chromeno[3,2-c]phenothiazine]?

The InChIKey is SBNCNHUDXYZUKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H36N4OS/c1-54(2)40-15-6-5-14-38(40)39-22-21-35(31-44(39)54)59-46-18-8-10-20-49(46)61-53-47(59)24-23-43-52(53)60-48-19-9-7-16-41(48)55(43)42-17-11-27-57-50(42)51-45(55)30-34(32-58-51)37-13-4-3-12-36(37)33-25-28-56-29-26-33/h3-32H,1-2H3.

What are the key properties of 5'-(9,9-dimethylfluoren-2-yl)-5-(2-pyridin-4-ylphenyl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,8'-chromeno[3,2-c]phenothiazine]?

5'-(9,9-dimethylfluoren-2-yl)-5-(2-pyridin-4-ylphenyl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,8'-chromeno[3,2-c]phenothiazine] has a molecular weight of 800.99 g/mol, XLogP of 13.92, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5'-(9,9-dimethylfluoren-2-yl)-5-(2-pyridin-4-ylphenyl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,8'-chromeno[3,2-c]phenothiazine] is sourced from PubChem (CID 165162453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).