20-(9,9'-spirobi[fluorene]-2-yl)-9-thia-7,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene

C42H24N2S — CID 138639905

About 20-(9,9'-spirobi[fluorene]-2-yl)-9-thia-7,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene

20-(9,9'-spirobi[fluorene]-2-yl)-9-thia-7,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene (PubChem CID 138639905) has the molecular formula C42H24N2S and a molecular weight of 588.74 g/mol. Its IUPAC name is 20-(9,9'-spirobi[fluorene]-2-yl)-9-thia-7,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene.

Molecular Properties

• Compound Name: 20-(9,9'-spirobi[fluorene]-2-yl)-9-thia-7,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene
• PubChem CID: 138639905
• Molecular Formula: C42H24N2S
• Molecular Weight: 588.74 g/mol
• Exact Mass: 588.17
• IUPAC Name: 20-(9,9'-spirobi[fluorene]-2-yl)-9-thia-7,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene
• SMILES: c1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2ccc(-n3c4ccccc4c4ccc5sc6ncccc6c5c43)cc21
• InChI: InChI=1S/C42H24N2S/c1-5-15-33-26(10-1)27-11-2-6-16-34(27)42(33)35-17-7-3-12-28(35)29-20-19-25(24-36(29)42)44-37-18-8-4-13-30(37)31-21-22-38-39(40(31)44)32-14-9-23-43-41(32)45-38/h1-24H
• InChIKey: CWMYTQOLEVSRIF-UHFFFAOYSA-N
• XLogP: 10.89
• TPSA: 17.82 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.74
LogP ≤ 5	10.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 20-(9,9'-spirobi[fluorene]-2-yl)-9-thia-7,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene?

The IUPAC name of 20-(9,9'-spirobi[fluorene]-2-yl)-9-thia-7,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene (CID 138639905) is 20-(9,9'-spirobi[fluorene]-2-yl)-9-thia-7,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene.

What is the SMILES notation for 20-(9,9'-spirobi[fluorene]-2-yl)-9-thia-7,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene?

The canonical SMILES for 20-(9,9'-spirobi[fluorene]-2-yl)-9-thia-7,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene is c1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2ccc(-n3c4ccccc4c4ccc5sc6ncccc6c5c43)cc21.

What is the InChIKey of 20-(9,9'-spirobi[fluorene]-2-yl)-9-thia-7,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene?

The InChIKey is CWMYTQOLEVSRIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H24N2S/c1-5-15-33-26(10-1)27-11-2-6-16-34(27)42(33)35-17-7-3-12-28(35)29-20-19-25(24-36(29)42)44-37-18-8-4-13-30(37)31-21-22-38-39(40(31)44)32-14-9-23-43-41(32)45-38/h1-24H.

What are the key properties of 20-(9,9'-spirobi[fluorene]-2-yl)-9-thia-7,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene?

20-(9,9'-spirobi[fluorene]-2-yl)-9-thia-7,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene has a molecular weight of 588.74 g/mol, XLogP of 10.89, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 20-(9,9'-spirobi[fluorene]-2-yl)-9-thia-7,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene is sourced from PubChem (CID 138639905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).