10,10-dimethyl-21,21-diphenyl-14-spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,15'-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'-yl-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene

C67H43NS3 — CID 146250061

About 10,10-dimethyl-21,21-diphenyl-14-spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,15'-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'-yl-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene

10,10-dimethyl-21,21-diphenyl-14-spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,15'-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'-yl-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene (PubChem CID 146250061) has the molecular formula C67H43NS3 and a molecular weight of 958.29 g/mol. Its IUPAC name is 10,10-dimethyl-21,21-diphenyl-14-spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,15'-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'-yl-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene.

Molecular Properties

• Compound Name: 10,10-dimethyl-21,21-diphenyl-14-spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,15'-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'-yl-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
• PubChem CID: 146250061
• Molecular Formula: C67H43NS3
• Molecular Weight: 958.29 g/mol
• Exact Mass: 957.26
• IUPAC Name: 10,10-dimethyl-21,21-diphenyl-14-spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,15'-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'-yl-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
• SMILES: CC1(C)c2ccccc2-c2cc3c(cc21)N(c1cccc2c1sc1c4c(ccc12)C1(c2ccsc2-c2sccc21)c1ccc2c5c(ccc-4c15)CC2)c1ccccc1C3(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C67H43NS3/c1-65(2)47-20-10-9-18-42(47)46-36-54-57(37-53(46)65)68(55-22-12-11-21-48(55)66(54,40-14-5-3-6-15-40)41-16-7-4-8-17-41)56-23-13-19-43-44-29-31-50-60(62(44)71-61(43)56)45-28-26-38-24-25-39-27-30-49(59(45)58(38)39)67(50)51-32-34-69-63(51)64-52(67)33-35-70-64/h3-23,26-37H,24-25H2,1-2H3
• InChIKey: UIIGRRYANWFSBX-UHFFFAOYSA-N
• XLogP: 18.25
• TPSA: 3.24 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	958.29
LogP ≤ 5	18.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 10,10-dimethyl-21,21-diphenyl-14-spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,15'-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'-yl-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene?

The IUPAC name of 10,10-dimethyl-21,21-diphenyl-14-spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,15'-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'-yl-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene (CID 146250061) is 10,10-dimethyl-21,21-diphenyl-14-spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,15'-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'-yl-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene.

What is the SMILES notation for 10,10-dimethyl-21,21-diphenyl-14-spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,15'-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'-yl-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene?

The canonical SMILES for 10,10-dimethyl-21,21-diphenyl-14-spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,15'-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'-yl-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene is CC1(C)c2ccccc2-c2cc3c(cc21)N(c1cccc2c1sc1c4c(ccc12)C1(c2ccsc2-c2sccc21)c1ccc2c5c(ccc-4c15)CC2)c1ccccc1C3(c1ccccc1)c1ccccc1.

What is the InChIKey of 10,10-dimethyl-21,21-diphenyl-14-spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,15'-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'-yl-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene?

The InChIKey is UIIGRRYANWFSBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H43NS3/c1-65(2)47-20-10-9-18-42(47)46-36-54-57(37-53(46)65)68(55-22-12-11-21-48(55)66(54,40-14-5-3-6-15-40)41-16-7-4-8-17-41)56-23-13-19-43-44-29-31-50-60(62(44)71-61(43)56)45-28-26-38-24-25-39-27-30-49(59(45)58(38)39)67(50)51-32-34-69-63(51)64-52(67)33-35-70-64/h3-23,26-37H,24-25H2,1-2H3.

What are the key properties of 10,10-dimethyl-21,21-diphenyl-14-spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,15'-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'-yl-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene?

10,10-dimethyl-21,21-diphenyl-14-spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,15'-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'-yl-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene has a molecular weight of 958.29 g/mol, XLogP of 18.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 10,10-dimethyl-21,21-diphenyl-14-spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,15'-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'-yl-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene is sourced from PubChem (CID 146250061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).