21,21-dimethyl-14-spiro[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-15,9'-fluorene]-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

C58H37NS2 — CID 146249947

About 21,21-dimethyl-14-spiro[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-15,9'-fluorene]-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-dimethyl-14-spiro[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-15,9'-fluorene]-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 146249947) has the molecular formula C58H37NS2 and a molecular weight of 812.08 g/mol. Its IUPAC name is 21,21-dimethyl-14-spiro[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-15,9'-fluorene]-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-dimethyl-14-spiro[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-15,9'-fluorene]-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: 146249947
• Molecular Formula: C58H37NS2
• Molecular Weight: 812.08 g/mol
• Exact Mass: 811.24
• IUPAC Name: 21,21-dimethyl-14-spiro[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-15,9'-fluorene]-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: CC1(C)c2ccccc2N(c2cccc3c2sc2c4c(ccc23)C2(c3ccccc3-c3ccccc32)c2ccc3c5c(ccc-4c25)CC3)c2cc3sc4ccccc4c3cc21
• InChI: InChI=1S/C58H37NS2/c1-57(2)43-18-8-9-19-47(43)59(49-31-51-40(30-46(49)57)36-14-5-10-21-50(36)60-51)48-20-11-15-37-38-27-29-45-54(56(38)61-55(37)48)39-26-24-32-22-23-33-25-28-44(53(39)52(32)33)58(45)41-16-6-3-12-34(41)35-13-4-7-17-42(35)58/h3-21,24-31H,22-23H2,1-2H3
• InChIKey: PHCXPWKHWDEROP-UHFFFAOYSA-N
• XLogP: 16.13
• TPSA: 3.24 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.08
LogP ≤ 5	16.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 21,21-dimethyl-14-spiro[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-15,9'-fluorene]-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-dimethyl-14-spiro[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-15,9'-fluorene]-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 146249947) is 21,21-dimethyl-14-spiro[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-15,9'-fluorene]-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-dimethyl-14-spiro[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-15,9'-fluorene]-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-dimethyl-14-spiro[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-15,9'-fluorene]-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 CC1(C)c2ccccc2N(c2cccc3c2sc2c4c(ccc23)C2(c3ccccc3-c3ccccc32)c2ccc3c5c(ccc-4c25)CC3)c2cc3sc4ccccc4c3cc21.

What is the InChIKey of 21,21-dimethyl-14-spiro[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-15,9'-fluorene]-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 PHCXPWKHWDEROP-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H37NS2/c1-57(2)43-18-8-9-19-47(43)59(49-31-51-40(30-46(49)57)36-14-5-10-21-50(36)60-51)48-20-11-15-37-38-27-29-45-54(56(38)61-55(37)48)39-26-24-32-22-23-33-25-28-44(53(39)52(32)33)58(45)41-16-6-3-12-34(41)35-13-4-7-17-42(35)58/h3-21,24-31H,22-23H2,1-2H3.

What are the key properties of 21,21-dimethyl-14-spiro[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-15,9'-fluorene]-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-dimethyl-14-spiro[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-15,9'-fluorene]-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 812.08 g/mol, XLogP of 16.13, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 21,21-dimethyl-14-spiro[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-15,9'-fluorene]-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 146249947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).