3'-(3-phenothiazin-10-ylcarbazol-9-yl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]

C47H28N4OS — CID 146654552

About 3'-(3-phenothiazin-10-ylcarbazol-9-yl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]

3'-(3-phenothiazin-10-ylcarbazol-9-yl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene] (PubChem CID 146654552) has the molecular formula C47H28N4OS and a molecular weight of 696.84 g/mol. Its IUPAC name is 3'-(3-phenothiazin-10-ylcarbazol-9-yl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene].

Molecular Properties

• Compound Name: 3'-(3-phenothiazin-10-ylcarbazol-9-yl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]
• PubChem CID: 146654552
• Molecular Formula: C47H28N4OS
• Molecular Weight: 696.84 g/mol
• Exact Mass: 696.20
• IUPAC Name: 3'-(3-phenothiazin-10-ylcarbazol-9-yl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]
• SMILES: c1ccc2c(c1)Oc1cc(-n3c4ccccc4c4cc(N5c6ccccc6Sc6ccccc65)ccc43)ccc1C21c2cccnc2-c2ncccc21
• InChI: InChI=1S/C47H28N4OS/c1-3-15-37-31(11-1)32-27-29(51-39-16-4-7-19-43(39)53-44-20-8-5-17-40(44)51)22-24-38(32)50(37)30-21-23-34-42(28-30)52-41-18-6-2-12-33(41)47(34)35-13-9-25-48-45(35)46-36(47)14-10-26-49-46/h1-28H
• InChIKey: FIQJQTJHAOBEFT-UHFFFAOYSA-N
• XLogP: 11.98
• TPSA: 43.18 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.84
LogP ≤ 5	11.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3'-(3-phenothiazin-10-ylcarbazol-9-yl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]?

The IUPAC name of 3'-(3-phenothiazin-10-ylcarbazol-9-yl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene] (CID 146654552) is 3'-(3-phenothiazin-10-ylcarbazol-9-yl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene].

What is the SMILES notation for 3'-(3-phenothiazin-10-ylcarbazol-9-yl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]?

The canonical SMILES for 3'-(3-phenothiazin-10-ylcarbazol-9-yl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene] is c1ccc2c(c1)Oc1cc(-n3c4ccccc4c4cc(N5c6ccccc6Sc6ccccc65)ccc43)ccc1C21c2cccnc2-c2ncccc21.

What is the InChIKey of 3'-(3-phenothiazin-10-ylcarbazol-9-yl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]?

The InChIKey is FIQJQTJHAOBEFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H28N4OS/c1-3-15-37-31(11-1)32-27-29(51-39-16-4-7-19-43(39)53-44-20-8-5-17-40(44)51)22-24-38(32)50(37)30-21-23-34-42(28-30)52-41-18-6-2-12-33(41)47(34)35-13-9-25-48-45(35)46-36(47)14-10-26-49-46/h1-28H.

What are the key properties of 3'-(3-phenothiazin-10-ylcarbazol-9-yl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]?

3'-(3-phenothiazin-10-ylcarbazol-9-yl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene] has a molecular weight of 696.84 g/mol, XLogP of 11.98, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3'-(3-phenothiazin-10-ylcarbazol-9-yl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene] is sourced from PubChem (CID 146654552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).