21,21-diphenyl-14-spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,15'-4-oxaheptacyclo[17.5.2.02,14.03,11.05,10.016,25.022,26]hexacosa-1(25),2(14),3(11),5(10),6,8,12,16,18,20,22(26),23-dodecaene]-6'-yl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene

C64H35NOS3 — CID 153278250

About 21,21-diphenyl-14-spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,15'-4-oxaheptacyclo[17.5.2.02,14.03,11.05,10.016,25.022,26]hexacosa-1(25),2(14),3(11),5(10),6,8,12,16,18,20,22(26),23-dodecaene]-6'-yl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene

21,21-diphenyl-14-spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,15'-4-oxaheptacyclo[17.5.2.02,14.03,11.05,10.016,25.022,26]hexacosa-1(25),2(14),3(11),5(10),6,8,12,16,18,20,22(26),23-dodecaene]-6'-yl-10-thia-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 153278250) has the molecular formula C64H35NOS3 and a molecular weight of 930.19 g/mol. Its IUPAC name is 21,21-diphenyl-14-spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,15'-4-oxaheptacyclo[17.5.2.02,14.03,11.05,10.016,25.022,26]hexacosa-1(25),2(14),3(11),5(10),6,8,12,16,18,20,22(26),23-dodecaene]-6'-yl-10-thia-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: 21,21-diphenyl-14-spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,15'-4-oxaheptacyclo[17.5.2.02,14.03,11.05,10.016,25.022,26]hexacosa-1(25),2(14),3(11),5(10),6,8,12,16,18,20,22(26),23-dodecaene]-6'-yl-10-thia-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: 153278250
• Molecular Formula: C64H35NOS3
• Molecular Weight: 930.19 g/mol
• Exact Mass: 929.19
• IUPAC Name: 21,21-diphenyl-14-spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,15'-4-oxaheptacyclo[17.5.2.02,14.03,11.05,10.016,25.022,26]hexacosa-1(25),2(14),3(11),5(10),6,8,12,16,18,20,22(26),23-dodecaene]-6'-yl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
• SMILES: C1=Cc2ccc3c4c(ccc1c24)-c1c(ccc2c1oc1c(N4c5ccccc5C(c5ccccc5)(c5ccccc5)c5cc6c(cc54)sc4ccccc46)cccc12)C31c2ccsc2-c2sccc21
• InChI: InChI=1S/C64H35NOS3/c1-3-12-38(13-4-1)63(39-14-5-2-6-15-39)45-18-8-9-19-51(45)65(53-35-55-44(34-50(53)63)40-16-7-10-21-54(40)69-55)52-20-11-17-41-42-27-29-47-58(60(42)66-59(41)52)43-26-24-36-22-23-37-25-28-46(57(43)56(36)37)64(47)48-30-32-67-61(48)62-49(64)31-33-68-62/h1-35H
• InChIKey: JITDNEWQIGZGJC-UHFFFAOYSA-N
• XLogP: 18.22
• TPSA: 16.38 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	930.19
LogP ≤ 5	18.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 21,21-diphenyl-14-spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,15'-4-oxaheptacyclo[17.5.2.02,14.03,11.05,10.016,25.022,26]hexacosa-1(25),2(14),3(11),5(10),6,8,12,16,18,20,22(26),23-dodecaene]-6'-yl-10-thia-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 21,21-diphenyl-14-spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,15'-4-oxaheptacyclo[17.5.2.02,14.03,11.05,10.016,25.022,26]hexacosa-1(25),2(14),3(11),5(10),6,8,12,16,18,20,22(26),23-dodecaene]-6'-yl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene (CID 153278250) is 21,21-diphenyl-14-spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,15'-4-oxaheptacyclo[17.5.2.02,14.03,11.05,10.016,25.022,26]hexacosa-1(25),2(14),3(11),5(10),6,8,12,16,18,20,22(26),23-dodecaene]-6'-yl-10-thia-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 21,21-diphenyl-14-spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,15'-4-oxaheptacyclo[17.5.2.02,14.03,11.05,10.016,25.022,26]hexacosa-1(25),2(14),3(11),5(10),6,8,12,16,18,20,22(26),23-dodecaene]-6'-yl-10-thia-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 21,21-diphenyl-14-spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,15'-4-oxaheptacyclo[17.5.2.02,14.03,11.05,10.016,25.022,26]hexacosa-1(25),2(14),3(11),5(10),6,8,12,16,18,20,22(26),23-dodecaene]-6'-yl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene is C1=Cc2ccc3c4c(ccc1c24)-c1c(ccc2c1oc1c(N4c5ccccc5C(c5ccccc5)(c5ccccc5)c5cc6c(cc54)sc4ccccc46)cccc12)C31c2ccsc2-c2sccc21.

What is the InChIKey of 21,21-diphenyl-14-spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,15'-4-oxaheptacyclo[17.5.2.02,14.03,11.05,10.016,25.022,26]hexacosa-1(25),2(14),3(11),5(10),6,8,12,16,18,20,22(26),23-dodecaene]-6'-yl-10-thia-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 JITDNEWQIGZGJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H35NOS3/c1-3-12-38(13-4-1)63(39-14-5-2-6-15-39)45-18-8-9-19-51(45)65(53-35-55-44(34-50(53)63)40-16-7-10-21-54(40)69-55)52-20-11-17-41-42-27-29-47-58(60(42)66-59(41)52)43-26-24-36-22-23-37-25-28-46(57(43)56(36)37)64(47)48-30-32-67-61(48)62-49(64)31-33-68-62/h1-35H.

What are the key properties of 21,21-diphenyl-14-spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,15'-4-oxaheptacyclo[17.5.2.02,14.03,11.05,10.016,25.022,26]hexacosa-1(25),2(14),3(11),5(10),6,8,12,16,18,20,22(26),23-dodecaene]-6'-yl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene?

21,21-diphenyl-14-spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,15'-4-oxaheptacyclo[17.5.2.02,14.03,11.05,10.016,25.022,26]hexacosa-1(25),2(14),3(11),5(10),6,8,12,16,18,20,22(26),23-dodecaene]-6'-yl-10-thia-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 930.19 g/mol, XLogP of 18.22, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 21,21-diphenyl-14-spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,15'-4-oxaheptacyclo[17.5.2.02,14.03,11.05,10.016,25.022,26]hexacosa-1(25),2(14),3(11),5(10),6,8,12,16,18,20,22(26),23-dodecaene]-6'-yl-10-thia-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 153278250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).