10-[5-(3-cyanocarbazol-9-yl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-4'-yl]phenothiazine-3-carbonitrile

C49H26N6OS — CID 146654423

About 10-[5-(3-cyanocarbazol-9-yl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-4'-yl]phenothiazine-3-carbonitrile

10-[5-(3-cyanocarbazol-9-yl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-4'-yl]phenothiazine-3-carbonitrile (PubChem CID 146654423) has the molecular formula C49H26N6OS and a molecular weight of 746.86 g/mol. Its IUPAC name is 10-[5-(3-cyanocarbazol-9-yl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-4'-yl]phenothiazine-3-carbonitrile.

Molecular Properties

• Compound Name: 10-[5-(3-cyanocarbazol-9-yl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-4'-yl]phenothiazine-3-carbonitrile
• PubChem CID: 146654423
• Molecular Formula: C49H26N6OS
• Molecular Weight: 746.86 g/mol
• Exact Mass: 746.19
• IUPAC Name: 10-[5-(3-cyanocarbazol-9-yl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-4'-yl]phenothiazine-3-carbonitrile
• SMILES: N#Cc1ccc2c(c1)Sc1ccccc1N2c1cccc2c1Oc1ccccc1C21c2cccnc2-c2ncc(-n3c4ccccc4c4cc(C#N)ccc43)cc21
• InChI: InChI=1S/C49H26N6OS/c50-26-29-18-20-39-33(23-29)32-9-1-3-13-38(32)54(39)31-25-37-47(53-28-31)46-35(12-8-22-52-46)49(37)34-10-2-5-16-43(34)56-48-36(49)11-7-15-42(48)55-40-14-4-6-17-44(40)57-45-24-30(27-51)19-21-41(45)55/h1-25,28H
• InChIKey: QGCRZICFODFWBN-UHFFFAOYSA-N
• XLogP: 11.72
• TPSA: 90.76 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.86
LogP ≤ 5	11.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 10-[5-(3-cyanocarbazol-9-yl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-4'-yl]phenothiazine-3-carbonitrile (CID 146654423) is 10-[5-(3-cyanocarbazol-9-yl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-4'-yl]phenothiazine-3-carbonitrile.

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

The canonical SMILES for 10-[5-(3-cyanocarbazol-9-yl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-4'-yl]phenothiazine-3-carbonitrile is N#Cc1ccc2c(c1)Sc1ccccc1N2c1cccc2c1Oc1ccccc1C21c2cccnc2-c2ncc(-n3c4ccccc4c4cc(C#N)ccc43)cc21.

What is the InChIKey of 10-[5-(3-cyanocarbazol-9-yl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-4'-yl]phenothiazine-3-carbonitrile?

The InChIKey is QGCRZICFODFWBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H26N6OS/c50-26-29-18-20-39-33(23-29)32-9-1-3-13-38(32)54(39)31-25-37-47(53-28-31)46-35(12-8-22-52-46)49(37)34-10-2-5-16-43(34)56-48-36(49)11-7-15-42(48)55-40-14-4-6-17-44(40)57-45-24-30(27-51)19-21-41(45)55/h1-25,28H.

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

10-[5-(3-cyanocarbazol-9-yl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-4'-yl]phenothiazine-3-carbonitrile has a molecular weight of 746.86 g/mol, XLogP of 11.72, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[5-(3-cyanocarbazol-9-yl)spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,9'-xanthene]-4'-yl]phenothiazine-3-carbonitrile is sourced from PubChem (CID 146654423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).