6,8-difluoro-28-thia-16-azaheptacyclo[15.11.1.03,12.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4(9),5,7,10,12,14,16,18,20,22,24,26-tetradecaene

C27H13F2NS — CID 176880751

About 6,8-difluoro-28-thia-16-azaheptacyclo[15.11.1.03,12.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4(9),5,7,10,12,14,16,18,20,22,24,26-tetradecaene

6,8-difluoro-28-thia-16-azaheptacyclo[15.11.1.03,12.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4(9),5,7,10,12,14,16,18,20,22,24,26-tetradecaene (PubChem CID 176880751) has the molecular formula C27H13F2NS and a molecular weight of 421.47 g/mol. Its IUPAC name is 6,8-difluoro-28-thia-16-azaheptacyclo[15.11.1.03,12.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4(9),5,7,10,12,14,16,18,20,22,24,26-tetradecaene.

Molecular Properties

• Compound Name: 6,8-difluoro-28-thia-16-azaheptacyclo[15.11.1.03,12.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4(9),5,7,10,12,14,16,18,20,22,24,26-tetradecaene
• PubChem CID: 176880751
• Molecular Formula: C27H13F2NS
• Molecular Weight: 421.47 g/mol
• Exact Mass: 421.07
• IUPAC Name: 6,8-difluoro-28-thia-16-azaheptacyclo[15.11.1.03,12.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4(9),5,7,10,12,14,16,18,20,22,24,26-tetradecaene
• SMILES: Fc1cc(F)c2ccc3c4ccnc5c4c(cc3c2c1)Sc1cc2ccccc2cc1-5
• InChI: InChI=1S/C27H13F2NS/c28-16-11-20-18(23(29)12-16)6-5-17-19-7-8-30-27-22-9-14-3-1-2-4-15(14)10-24(22)31-25(26(19)27)13-21(17)20/h1-13H
• InChIKey: RIMTVGBEWASTBG-UHFFFAOYSA-N
• XLogP: 8.10
• TPSA: 12.89 Ų
• H-Bond Acceptors: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.47
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6,8-difluoro-28-thia-16-azaheptacyclo[15.11.1.03,12.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4(9),5,7,10,12,14,16,18,20,22,24,26-tetradecaene?

The IUPAC name of 6,8-difluoro-28-thia-16-azaheptacyclo[15.11.1.03,12.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4(9),5,7,10,12,14,16,18,20,22,24,26-tetradecaene (CID 176880751) is 6,8-difluoro-28-thia-16-azaheptacyclo[15.11.1.03,12.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4(9),5,7,10,12,14,16,18,20,22,24,26-tetradecaene.

What is the SMILES notation for 6,8-difluoro-28-thia-16-azaheptacyclo[15.11.1.03,12.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4(9),5,7,10,12,14,16,18,20,22,24,26-tetradecaene?

The canonical SMILES for 6,8-difluoro-28-thia-16-azaheptacyclo[15.11.1.03,12.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4(9),5,7,10,12,14,16,18,20,22,24,26-tetradecaene is Fc1cc(F)c2ccc3c4ccnc5c4c(cc3c2c1)Sc1cc2ccccc2cc1-5.

What is the InChIKey of 6,8-difluoro-28-thia-16-azaheptacyclo[15.11.1.03,12.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4(9),5,7,10,12,14,16,18,20,22,24,26-tetradecaene?

The InChIKey is RIMTVGBEWASTBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H13F2NS/c28-16-11-20-18(23(29)12-16)6-5-17-19-7-8-30-27-22-9-14-3-1-2-4-15(14)10-24(22)31-25(26(19)27)13-21(17)20/h1-13H.

What are the key properties of 6,8-difluoro-28-thia-16-azaheptacyclo[15.11.1.03,12.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4(9),5,7,10,12,14,16,18,20,22,24,26-tetradecaene?

6,8-difluoro-28-thia-16-azaheptacyclo[15.11.1.03,12.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4(9),5,7,10,12,14,16,18,20,22,24,26-tetradecaene has a molecular weight of 421.47 g/mol, XLogP of 8.10, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6,8-difluoro-28-thia-16-azaheptacyclo[15.11.1.03,12.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4(9),5,7,10,12,14,16,18,20,22,24,26-tetradecaene is sourced from PubChem (CID 176880751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).