17-(4,4-difluoropentyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione;1-(2,2-difluoropropyl)pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene;1,1-difluoro-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanesulfonate;[3-methyl-5-(trifluoromethyl)phenyl]-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;1,1,2-trifluoro-4-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)butane-1-sulfonic acid;bis(triphenylsulfanium)

C159H132F12NO10S6+3 — CID 159213795

About 17-(4,4-difluoropentyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione;1-(2,2-difluoropropyl)pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene;1,1-difluoro-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanesulfonate;[3-methyl-5-(trifluoromethyl)phenyl]-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;1,1,2-trifluoro-4-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)butane-1-sulfonic acid;bis(triphenylsulfanium)

17-(4,4-difluoropentyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione;1-(2,2-difluoropropyl)pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene;1,1-difluoro-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanesulfonate;[3-methyl-5-(trifluoromethyl)phenyl]-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;1,1,2-trifluoro-4-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)butane-1-sulfonic acid;bis(triphenylsulfanium) (PubChem CID 159213795) has the molecular formula C159H132F12NO10S6+3 and a molecular weight of 2637.18 g/mol. Its IUPAC name is 17-(4,4-difluoropentyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione;1-(2,2-difluoropropyl)pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene;1,1-difluoro-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanesulfonate;[3-methyl-5-(trifluoromethyl)phenyl]-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;1,1,2-trifluoro-4-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)butane-1-sulfonic acid;bis(triphenylsulfanium).

Molecular Properties

• Compound Name: 17-(4,4-difluoropentyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione;1-(2,2-difluoropropyl)pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene;1,1-difluoro-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanesulfonate;[3-methyl-5-(trifluoromethyl)phenyl]-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;1,1,2-trifluoro-4-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)butane-1-sulfonic acid;bis(triphenylsulfanium)
• PubChem CID: 159213795
• Molecular Formula: C159H132F12NO10S6+3
• Molecular Weight: 2637.18 g/mol
• Exact Mass: 2634.80
• IUPAC Name: 17-(4,4-difluoropentyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione;1-(2,2-difluoropropyl)pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene;1,1-difluoro-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanesulfonate;[3-methyl-5-(trifluoromethyl)phenyl]-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;1,1,2-trifluoro-4-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)butane-1-sulfonic acid;bis(triphenylsulfanium)
• SMILES: CC(F)(F)CC12c3ccccc3C(c3ccccc31)c1ccccc12.CC(F)(F)CCCN1C(=O)C2C3c4ccccc4C(c4ccccc43)C2C1=O.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C(F)(F)F)c1.O=C(OCCC(F)C(F)(F)S(=O)(=O)O)C1CC2c3ccccc3C1c1ccccc12.O=S(=O)([O-])C(F)(F)CC1CC2c3ccccc3C1c1ccccc12.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C23H21F2NO2.C23H18F2.C21H19F3O5S.C20H16F3S.C18H16F2O3S.C18H13S.2C18H15S/c1-23(24,25)11-6-12-26-21(27)19-17-13-7-2-3-8-14(13)18(20(19)22(26)28)16-10-5-4-9-15(16)17;1-22(24,25)14-23-18-11-5-2-8-15(18)21(16-9-3-6-12-19(16)23)17-10-4-7-13-20(17)23;22-18(21(23,24)30(26,27)28)9-10-29-20(25)17-11-16-12-5-1-3-7-14(12)19(17)15-8-4-2-6-13(15)16;1-15-12-16(20(21,22)23)14-19(13-15)24(17-8-4-2-5-9-17)18-10-6-3-7-11-18;19-18(20,24(21,22)23)10-11-9-16-12-5-1-3-7-14(12)17(11)15-8-4-2-6-13(15)16;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h2-5,7-10,17-20H,6,11-12H2,1H3;2-13,21H,14H2,1H3;1-8,16-19H,9-11H2,(H,26,27,28);2-14H,1H3;1-8,11,16-17H,9-10H2,(H,21,22,23);1-13H;2*1-15H/q;;;+1;;3*+1/p-1
• InChIKey: KQVAAUCVESDUDQ-UHFFFAOYSA-M
• XLogP: 39.44
• TPSA: 175.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 25
• Heavy Atoms: 188
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2637.18
LogP ≤ 5	39.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 17-(4,4-difluoropentyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione;1-(2,2-difluoropropyl)pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene;1,1-difluoro-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanesulfonate;[3-methyl-5-(trifluoromethyl)phenyl]-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;1,1,2-trifluoro-4-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)butane-1-sulfonic acid;bis(triphenylsulfanium)?

The IUPAC name of 17-(4,4-difluoropentyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione;1-(2,2-difluoropropyl)pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene;1,1-difluoro-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanesulfonate;[3-methyl-5-(trifluoromethyl)phenyl]-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;1,1,2-trifluoro-4-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)butane-1-sulfonic acid;bis(triphenylsulfanium) (CID 159213795) is 17-(4,4-difluoropentyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione;1-(2,2-difluoropropyl)pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene;1,1-difluoro-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanesulfonate;[3-methyl-5-(trifluoromethyl)phenyl]-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;1,1,2-trifluoro-4-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)butane-1-sulfonic acid;bis(triphenylsulfanium).

What is the SMILES notation for 17-(4,4-difluoropentyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione;1-(2,2-difluoropropyl)pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene;1,1-difluoro-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanesulfonate;[3-methyl-5-(trifluoromethyl)phenyl]-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;1,1,2-trifluoro-4-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)butane-1-sulfonic acid;bis(triphenylsulfanium)?

The canonical SMILES for 17-(4,4-difluoropentyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione;1-(2,2-difluoropropyl)pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene;1,1-difluoro-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanesulfonate;[3-methyl-5-(trifluoromethyl)phenyl]-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;1,1,2-trifluoro-4-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)butane-1-sulfonic acid;bis(triphenylsulfanium) is CC(F)(F)CC12c3ccccc3C(c3ccccc31)c1ccccc12.CC(F)(F)CCCN1C(=O)C2C3c4ccccc4C(c4ccccc43)C2C1=O.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C(F)(F)F)c1.O=C(OCCC(F)C(F)(F)S(=O)(=O)O)C1CC2c3ccccc3C1c1ccccc12.O=S(=O)([O-])C(F)(F)CC1CC2c3ccccc3C1c1ccccc12.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 17-(4,4-difluoropentyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione;1-(2,2-difluoropropyl)pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene;1,1-difluoro-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanesulfonate;[3-methyl-5-(trifluoromethyl)phenyl]-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;1,1,2-trifluoro-4-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)butane-1-sulfonic acid;bis(triphenylsulfanium)?

The InChIKey is KQVAAUCVESDUDQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H21F2NO2.C23H18F2.C21H19F3O5S.C20H16F3S.C18H16F2O3S.C18H13S.2C18H15S/c1-23(24,25)11-6-12-26-21(27)19-17-13-7-2-3-8-14(13)18(20(19)22(26)28)16-10-5-4-9-15(16)17;1-22(24,25)14-23-18-11-5-2-8-15(18)21(16-9-3-6-12-19(16)23)17-10-4-7-13-20(17)23;22-18(21(23,24)30(26,27)28)9-10-29-20(25)17-11-16-12-5-1-3-7-14(12)19(17)15-8-4-2-6-13(15)16;1-15-12-16(20(21,22)23)14-19(13-15)24(17-8-4-2-5-9-17)18-10-6-3-7-11-18;19-18(20,24(21,22)23)10-11-9-16-12-5-1-3-7-14(12)17(11)15-8-4-2-6-13(15)16;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h2-5,7-10,17-20H,6,11-12H2,1H3;2-13,21H,14H2,1H3;1-8,16-19H,9-11H2,(H,26,27,28);2-14H,1H3;1-8,11,16-17H,9-10H2,(H,21,22,23);1-13H;2*1-15H/q;;;+1;;3*+1/p-1.

What are the key properties of 17-(4,4-difluoropentyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione;1-(2,2-difluoropropyl)pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene;1,1-difluoro-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanesulfonate;[3-methyl-5-(trifluoromethyl)phenyl]-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;1,1,2-trifluoro-4-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)butane-1-sulfonic acid;bis(triphenylsulfanium)?

17-(4,4-difluoropentyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione;1-(2,2-difluoropropyl)pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene;1,1-difluoro-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanesulfonate;[3-methyl-5-(trifluoromethyl)phenyl]-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;1,1,2-trifluoro-4-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)butane-1-sulfonic acid;bis(triphenylsulfanium) has a molecular weight of 2637.18 g/mol, XLogP of 39.44, 25 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 17-(4,4-difluoropentyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione;1-(2,2-difluoropropyl)pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene;1,1-difluoro-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanesulfonate;[3-methyl-5-(trifluoromethyl)phenyl]-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;1,1,2-trifluoro-4-(tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyloxy)butane-1-sulfonic acid;bis(triphenylsulfanium) is sourced from PubChem (CID 159213795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).