3,7-bis(3,5-dimethylphenyl)-10-spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,15'-4-thiaheptacyclo[17.5.2.02,14.03,11.05,10.016,25.022,26]hexacosa-1(25),2(14),3(11),5(10),6,8,12,16,18,22(26),23-undecaene]-6'-ylphenoxazine

C63H43N3OS — CID 146249998

About 3,7-bis(3,5-dimethylphenyl)-10-spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,15'-4-thiaheptacyclo[17.5.2.02,14.03,11.05,10.016,25.022,26]hexacosa-1(25),2(14),3(11),5(10),6,8,12,16,18,22(26),23-undecaene]-6'-ylphenoxazine

3,7-bis(3,5-dimethylphenyl)-10-spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,15'-4-thiaheptacyclo[17.5.2.02,14.03,11.05,10.016,25.022,26]hexacosa-1(25),2(14),3(11),5(10),6,8,12,16,18,22(26),23-undecaene]-6'-ylphenoxazine (PubChem CID 146249998) has the molecular formula C63H43N3OS and a molecular weight of 890.12 g/mol. Its IUPAC name is 3,7-bis(3,5-dimethylphenyl)-10-spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,15'-4-thiaheptacyclo[17.5.2.02,14.03,11.05,10.016,25.022,26]hexacosa-1(25),2(14),3(11),5(10),6,8,12,16,18,22(26),23-undecaene]-6'-ylphenoxazine.

Molecular Properties

• Compound Name: 3,7-bis(3,5-dimethylphenyl)-10-spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,15'-4-thiaheptacyclo[17.5.2.02,14.03,11.05,10.016,25.022,26]hexacosa-1(25),2(14),3(11),5(10),6,8,12,16,18,22(26),23-undecaene]-6'-ylphenoxazine
• PubChem CID: 146249998
• Molecular Formula: C63H43N3OS
• Molecular Weight: 890.12 g/mol
• Exact Mass: 889.31
• IUPAC Name: 3,7-bis(3,5-dimethylphenyl)-10-spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,15'-4-thiaheptacyclo[17.5.2.02,14.03,11.05,10.016,25.022,26]hexacosa-1(25),2(14),3(11),5(10),6,8,12,16,18,22(26),23-undecaene]-6'-ylphenoxazine
• SMILES: Cc1cc(C)cc(-c2ccc3c(c2)Oc2cc(-c4cc(C)cc(C)c4)ccc2N3c2cccc3c2sc2c4c(ccc23)C2(c3cccnc3-c3ncccc32)c2ccc3c5c(ccc-4c25)CC3)c1
• InChI: InChI=1S/C63H43N3OS/c1-34-26-35(2)29-42(28-34)40-16-22-51-54(32-40)67-55-33-41(43-30-36(3)27-37(4)31-43)17-23-52(55)66(51)53-11-5-8-44-45-19-21-48-58(62(45)68-61(44)53)46-18-14-38-12-13-39-15-20-47(57(46)56(38)39)63(48)49-9-6-24-64-59(49)60-50(63)10-7-25-65-60/h5-11,14-33H,12-13H2,1-4H3
• InChIKey: AATBQBVYCGZQCN-UHFFFAOYSA-N
• XLogP: 16.58
• TPSA: 38.25 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	890.12
LogP ≤ 5	16.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3,7-bis(3,5-dimethylphenyl)-10-spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,15'-4-thiaheptacyclo[17.5.2.02,14.03,11.05,10.016,25.022,26]hexacosa-1(25),2(14),3(11),5(10),6,8,12,16,18,22(26),23-undecaene]-6'-ylphenoxazine?

The IUPAC name of 3,7-bis(3,5-dimethylphenyl)-10-spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,15'-4-thiaheptacyclo[17.5.2.02,14.03,11.05,10.016,25.022,26]hexacosa-1(25),2(14),3(11),5(10),6,8,12,16,18,22(26),23-undecaene]-6'-ylphenoxazine (CID 146249998) is 3,7-bis(3,5-dimethylphenyl)-10-spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,15'-4-thiaheptacyclo[17.5.2.02,14.03,11.05,10.016,25.022,26]hexacosa-1(25),2(14),3(11),5(10),6,8,12,16,18,22(26),23-undecaene]-6'-ylphenoxazine.

What is the SMILES notation for 3,7-bis(3,5-dimethylphenyl)-10-spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,15'-4-thiaheptacyclo[17.5.2.02,14.03,11.05,10.016,25.022,26]hexacosa-1(25),2(14),3(11),5(10),6,8,12,16,18,22(26),23-undecaene]-6'-ylphenoxazine?

The canonical SMILES for 3,7-bis(3,5-dimethylphenyl)-10-spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,15'-4-thiaheptacyclo[17.5.2.02,14.03,11.05,10.016,25.022,26]hexacosa-1(25),2(14),3(11),5(10),6,8,12,16,18,22(26),23-undecaene]-6'-ylphenoxazine is Cc1cc(C)cc(-c2ccc3c(c2)Oc2cc(-c4cc(C)cc(C)c4)ccc2N3c2cccc3c2sc2c4c(ccc23)C2(c3cccnc3-c3ncccc32)c2ccc3c5c(ccc-4c25)CC3)c1.

What is the InChIKey of 3,7-bis(3,5-dimethylphenyl)-10-spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,15'-4-thiaheptacyclo[17.5.2.02,14.03,11.05,10.016,25.022,26]hexacosa-1(25),2(14),3(11),5(10),6,8,12,16,18,22(26),23-undecaene]-6'-ylphenoxazine?

The InChIKey is AATBQBVYCGZQCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H43N3OS/c1-34-26-35(2)29-42(28-34)40-16-22-51-54(32-40)67-55-33-41(43-30-36(3)27-37(4)31-43)17-23-52(55)66(51)53-11-5-8-44-45-19-21-48-58(62(45)68-61(44)53)46-18-14-38-12-13-39-15-20-47(57(46)56(38)39)63(48)49-9-6-24-64-59(49)60-50(63)10-7-25-65-60/h5-11,14-33H,12-13H2,1-4H3.

What are the key properties of 3,7-bis(3,5-dimethylphenyl)-10-spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,15'-4-thiaheptacyclo[17.5.2.02,14.03,11.05,10.016,25.022,26]hexacosa-1(25),2(14),3(11),5(10),6,8,12,16,18,22(26),23-undecaene]-6'-ylphenoxazine?

3,7-bis(3,5-dimethylphenyl)-10-spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,15'-4-thiaheptacyclo[17.5.2.02,14.03,11.05,10.016,25.022,26]hexacosa-1(25),2(14),3(11),5(10),6,8,12,16,18,22(26),23-undecaene]-6'-ylphenoxazine has a molecular weight of 890.12 g/mol, XLogP of 16.58, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3,7-bis(3,5-dimethylphenyl)-10-spiro[3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8,15'-4-thiaheptacyclo[17.5.2.02,14.03,11.05,10.016,25.022,26]hexacosa-1(25),2(14),3(11),5(10),6,8,12,16,18,22(26),23-undecaene]-6'-ylphenoxazine is sourced from PubChem (CID 146249998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).