pentafluoro-[3-[[(3S,8S)-8-[[(4S,7R,8R)-15-fluoro-14-(7-fluoro-8-methylnaphthalen-1-yl)-13-methyl-2,17,19,21-tetraza-13-azoniapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaen-18-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy]phenyl]-λ6-sulfane

C43H46F7N6O2S+ — CID 170348290

About pentafluoro-[3-[[(3S,8S)-8-[[(4S,7R,8R)-15-fluoro-14-(7-fluoro-8-methylnaphthalen-1-yl)-13-methyl-2,17,19,21-tetraza-13-azoniapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaen-18-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy]phenyl]-λ6-sulfane

pentafluoro-[3-[[(3S,8S)-8-[[(4S,7R,8R)-15-fluoro-14-(7-fluoro-8-methylnaphthalen-1-yl)-13-methyl-2,17,19,21-tetraza-13-azoniapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaen-18-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy]phenyl]-λ6-sulfane (PubChem CID 170348290) has the molecular formula C43H46F7N6O2S+ and a molecular weight of 843.93 g/mol. Its IUPAC name is pentafluoro-[3-[[(3S,8S)-8-[[(4S,7R,8R)-15-fluoro-14-(7-fluoro-8-methylnaphthalen-1-yl)-13-methyl-2,17,19,21-tetraza-13-azoniapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaen-18-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy]phenyl]-λ6-sulfane.

Molecular Properties

• Compound Name: pentafluoro-[3-[[(3S,8S)-8-[[(4S,7R,8R)-15-fluoro-14-(7-fluoro-8-methylnaphthalen-1-yl)-13-methyl-2,17,19,21-tetraza-13-azoniapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaen-18-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy]phenyl]-λ6-sulfane
• PubChem CID: 170348290
• Molecular Formula: C43H46F7N6O2S+
• Molecular Weight: 843.93 g/mol
• Exact Mass: 843.33
• IUPAC Name: pentafluoro-[3-[[(3S,8S)-8-[[(4S,7R,8R)-15-fluoro-14-(7-fluoro-8-methylnaphthalen-1-yl)-13-methyl-2,17,19,21-tetraza-13-azoniapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaen-18-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy]phenyl]-λ6-sulfane
• SMILES: Cc1c(F)ccc2cccc(-c3c(F)c4nc(OC[C@@]56CCCN5[C@H](COc5cccc(S(F)(F)(F)(F)F)c5)CC6)nc5c4c([n+]3C)CCC[C@@H]3[C@H]4CC[C@@H](CN53)N4)c12
• InChI: InChI=1S/C43H46F7N6O2S/c1-25-32(44)15-13-26-7-3-10-31(36(25)26)40-38(45)39-37-35(54(40)2)12-5-11-34-33-16-14-27(51-33)22-55(34)41(37)53-42(52-39)58-24-43-18-6-20-56(43)28(17-19-43)23-57-29-8-4-9-30(21-29)59(46,47,48,49)50/h3-4,7-10,13,15,21,27-28,33-34,51H,5-6,11-12,14,16-20,22-24H2,1-2H3/q+1/t27-,28-,33+,34+,43-/m0/s1
• InChIKey: QCAZWPNUMPGPON-FECLXZQJSA-N
• XLogP: 9.62
• TPSA: 66.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.93
LogP ≤ 5	9.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of pentafluoro-[3-[[(3S,8S)-8-[[(4S,7R,8R)-15-fluoro-14-(7-fluoro-8-methylnaphthalen-1-yl)-13-methyl-2,17,19,21-tetraza-13-azoniapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaen-18-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy]phenyl]-λ6-sulfane?

The IUPAC name of pentafluoro-[3-[[(3S,8S)-8-[[(4S,7R,8R)-15-fluoro-14-(7-fluoro-8-methylnaphthalen-1-yl)-13-methyl-2,17,19,21-tetraza-13-azoniapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaen-18-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy]phenyl]-λ6-sulfane (CID 170348290) is pentafluoro-[3-[[(3S,8S)-8-[[(4S,7R,8R)-15-fluoro-14-(7-fluoro-8-methylnaphthalen-1-yl)-13-methyl-2,17,19,21-tetraza-13-azoniapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaen-18-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy]phenyl]-λ6-sulfane.

What is the SMILES notation for pentafluoro-[3-[[(3S,8S)-8-[[(4S,7R,8R)-15-fluoro-14-(7-fluoro-8-methylnaphthalen-1-yl)-13-methyl-2,17,19,21-tetraza-13-azoniapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaen-18-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy]phenyl]-λ6-sulfane?

The canonical SMILES for pentafluoro-[3-[[(3S,8S)-8-[[(4S,7R,8R)-15-fluoro-14-(7-fluoro-8-methylnaphthalen-1-yl)-13-methyl-2,17,19,21-tetraza-13-azoniapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaen-18-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy]phenyl]-λ6-sulfane is Cc1c(F)ccc2cccc(-c3c(F)c4nc(OC[C@@]56CCCN5[C@H](COc5cccc(S(F)(F)(F)(F)F)c5)CC6)nc5c4c([n+]3C)CCC[C@@H]3[C@H]4CC[C@@H](CN53)N4)c12.

What is the InChIKey of pentafluoro-[3-[[(3S,8S)-8-[[(4S,7R,8R)-15-fluoro-14-(7-fluoro-8-methylnaphthalen-1-yl)-13-methyl-2,17,19,21-tetraza-13-azoniapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaen-18-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy]phenyl]-λ6-sulfane?

The InChIKey is QCAZWPNUMPGPON-FECLXZQJSA-N. The full InChI is InChI=1S/C43H46F7N6O2S/c1-25-32(44)15-13-26-7-3-10-31(36(25)26)40-38(45)39-37-35(54(40)2)12-5-11-34-33-16-14-27(51-33)22-55(34)41(37)53-42(52-39)58-24-43-18-6-20-56(43)28(17-19-43)23-57-29-8-4-9-30(21-29)59(46,47,48,49)50/h3-4,7-10,13,15,21,27-28,33-34,51H,5-6,11-12,14,16-20,22-24H2,1-2H3/q+1/t27-,28-,33+,34+,43-/m0/s1.

What are the key properties of pentafluoro-[3-[[(3S,8S)-8-[[(4S,7R,8R)-15-fluoro-14-(7-fluoro-8-methylnaphthalen-1-yl)-13-methyl-2,17,19,21-tetraza-13-azoniapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaen-18-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy]phenyl]-λ6-sulfane?

pentafluoro-[3-[[(3S,8S)-8-[[(4S,7R,8R)-15-fluoro-14-(7-fluoro-8-methylnaphthalen-1-yl)-13-methyl-2,17,19,21-tetraza-13-azoniapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaen-18-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy]phenyl]-λ6-sulfane has a molecular weight of 843.93 g/mol, XLogP of 9.62, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for pentafluoro-[3-[[(3S,8S)-8-[[(4S,7R,8R)-15-fluoro-14-(7-fluoro-8-methylnaphthalen-1-yl)-13-methyl-2,17,19,21-tetraza-13-azoniapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaen-18-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy]phenyl]-λ6-sulfane is sourced from PubChem (CID 170348290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).