18-(9,9'-spirobi[fluorene]-2-yl)-9,21-dithia-18,23,25-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene

C47H25N3S2 — CID 138640710

About 18-(9,9'-spirobi[fluorene]-2-yl)-9,21-dithia-18,23,25-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene

18-(9,9'-spirobi[fluorene]-2-yl)-9,21-dithia-18,23,25-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene (PubChem CID 138640710) has the molecular formula C47H25N3S2 and a molecular weight of 695.87 g/mol. Its IUPAC name is 18-(9,9'-spirobi[fluorene]-2-yl)-9,21-dithia-18,23,25-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene.

Molecular Properties

• Compound Name: 18-(9,9'-spirobi[fluorene]-2-yl)-9,21-dithia-18,23,25-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene
• PubChem CID: 138640710
• Molecular Formula: C47H25N3S2
• Molecular Weight: 695.87 g/mol
• Exact Mass: 695.15
• IUPAC Name: 18-(9,9'-spirobi[fluorene]-2-yl)-9,21-dithia-18,23,25-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene
• SMILES: c1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2ccc(-n3c4ccccc4c4c5sc6ccccc6c5c5c6cncnc6sc5c43)cc21
• InChI: InChI=1S/C47H25N3S2/c1-6-16-34-27(11-1)28-12-2-7-17-35(28)47(34)36-18-8-3-13-29(36)30-22-21-26(23-37(30)47)50-38-19-9-4-14-31(38)42-43(50)45-41(33-24-48-25-49-46(33)52-45)40-32-15-5-10-20-39(32)51-44(40)42/h1-25H
• InChIKey: PMXTXRIRUWCDDE-UHFFFAOYSA-N
• XLogP: 12.65
• TPSA: 30.71 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.87
LogP ≤ 5	12.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 18-(9,9'-spirobi[fluorene]-2-yl)-9,21-dithia-18,23,25-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene?

The IUPAC name of 18-(9,9'-spirobi[fluorene]-2-yl)-9,21-dithia-18,23,25-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene (CID 138640710) is 18-(9,9'-spirobi[fluorene]-2-yl)-9,21-dithia-18,23,25-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene.

What is the SMILES notation for 18-(9,9'-spirobi[fluorene]-2-yl)-9,21-dithia-18,23,25-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene?

The canonical SMILES for 18-(9,9'-spirobi[fluorene]-2-yl)-9,21-dithia-18,23,25-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene is c1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2ccc(-n3c4ccccc4c4c5sc6ccccc6c5c5c6cncnc6sc5c43)cc21.

What is the InChIKey of 18-(9,9'-spirobi[fluorene]-2-yl)-9,21-dithia-18,23,25-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene?

The InChIKey is PMXTXRIRUWCDDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H25N3S2/c1-6-16-34-27(11-1)28-12-2-7-17-35(28)47(34)36-18-8-3-13-29(36)30-22-21-26(23-37(30)47)50-38-19-9-4-14-31(38)42-43(50)45-41(33-24-48-25-49-46(33)52-45)40-32-15-5-10-20-39(32)51-44(40)42/h1-25H.

What are the key properties of 18-(9,9'-spirobi[fluorene]-2-yl)-9,21-dithia-18,23,25-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene?

18-(9,9'-spirobi[fluorene]-2-yl)-9,21-dithia-18,23,25-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene has a molecular weight of 695.87 g/mol, XLogP of 12.65, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 18-(9,9'-spirobi[fluorene]-2-yl)-9,21-dithia-18,23,25-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene is sourced from PubChem (CID 138640710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).