21,21-dimethyl-10,10-diphenyl-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-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene

C71H47NS — CID 146249937

About 21,21-dimethyl-10,10-diphenyl-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-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-10,10-diphenyl-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-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 146249937) has the molecular formula C71H47NS and a molecular weight of 946.23 g/mol. Its IUPAC name is 21,21-dimethyl-10,10-diphenyl-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-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-10,10-diphenyl-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-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: 146249937
• Molecular Formula: C71H47NS
• Molecular Weight: 946.23 g/mol
• Exact Mass: 945.34
• IUPAC Name: 21,21-dimethyl-10,10-diphenyl-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-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)c2cc3c(cc21)-c1ccccc1C3(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C71H47NS/c1-69(2)56-29-15-16-30-61(56)72(63-41-59-52(40-60(63)69)48-24-11-12-26-53(48)70(59,44-18-5-3-6-19-44)45-20-7-4-8-21-45)62-31-17-25-49-50-37-39-58-66(68(50)73-67(49)62)51-36-34-42-32-33-43-35-38-57(65(51)64(42)43)71(58)54-27-13-9-22-46(54)47-23-10-14-28-55(47)71/h3-31,34-41H,32-33H2,1-2H3
• InChIKey: PFLKYVDHIBDKJX-UHFFFAOYSA-N
• XLogP: 18.12
• TPSA: 3.24 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	946.23
LogP ≤ 5	18.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 21,21-dimethyl-10,10-diphenyl-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-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-10,10-diphenyl-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-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene (CID 146249937) is 21,21-dimethyl-10,10-diphenyl-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-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-10,10-diphenyl-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-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-10,10-diphenyl-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-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)c2cc3c(cc21)-c1ccccc1C3(c1ccccc1)c1ccccc1.

What is the InChIKey of 21,21-dimethyl-10,10-diphenyl-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-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 PFLKYVDHIBDKJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H47NS/c1-69(2)56-29-15-16-30-61(56)72(63-41-59-52(40-60(63)69)48-24-11-12-26-53(48)70(59,44-18-5-3-6-19-44)45-20-7-4-8-21-45)62-31-17-25-49-50-37-39-58-66(68(50)73-67(49)62)51-36-34-42-32-33-43-35-38-57(65(51)64(42)43)71(58)54-27-13-9-22-46(54)47-23-10-14-28-55(47)71/h3-31,34-41H,32-33H2,1-2H3.

What are the key properties of 21,21-dimethyl-10,10-diphenyl-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-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-10,10-diphenyl-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-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 946.23 g/mol, XLogP of 18.12, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 21,21-dimethyl-10,10-diphenyl-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-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 146249937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).