bis(benzyl(trimethyl)azanium);15-(2-bromo-2,2-difluoroethyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene;bis(1,1-difluoro-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanesulfinate)

C74H77BrF6N2O4S2 — CID 160933893

IUPACbis(benzyl(trimethyl)azanium);15-(2-bromo-2,2-difluoroethyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene;bis(1,1-difluoro-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanesulfinate)
SMILESC[N+](C)(C)Cc1ccccc1.C[N+](C)(C)Cc1ccccc1.FC(F)(Br)CC1CC2c3ccccc3C1c1ccccc12.O=S([O-])C(F)(F)CC1CC2c3ccccc3C1c1ccccc12.O=S([O-])C(F)(F)CC1CC2c3ccccc3C1c1ccccc12
InChIInChI=1S/C18H15BrF2.2C18H16F2O2S.2C10H16N/c19-18(20,21)10-11-9-16-12-5-1-3-7-14(12)17(11)15-8-4-2-6-13(15)16;2*19-18(20,23(21)22)10-11-9-16-12-5-1-3-7-14(12)17(11)15-8-4-2-6-13(15)16;2*1-11(2,3)9-10-7-5-4-6-8-10/h1-8,11,16-17H,9-10H2;2*1-8,11,16-17H,9-10H2,(H,21,22);2*4-8H,9H2,1-3H3/q;;;2*+1/p-2
InChIKeySTPVYERVBKAMNB-UHFFFAOYSA-L
MW1316.47 g/mol
LogP17.74
Rot. Bonds12

About bis(benzyl(trimethyl)azanium);15-(2-bromo-2,2-difluoroethyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene;bis(1,1-difluoro-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanesulfinate)

bis(benzyl(trimethyl)azanium);15-(2-bromo-2,2-difluoroethyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene;bis(1,1-difluoro-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanesulfinate) (PubChem CID 160933893) has the molecular formula C74H77BrF6N2O4S2 and a molecular weight of 1316.47 g/mol. Its IUPAC name is bis(benzyl(trimethyl)azanium);15-(2-bromo-2,2-difluoroethyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene;bis(1,1-difluoro-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanesulfinate).

Molecular Properties

Compound Namebis(benzyl(trimethyl)azanium);15-(2-bromo-2,2-difluoroethyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene;bis(1,1-difluoro-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanesulfinate)
PubChem CID160933893
Molecular FormulaC74H77BrF6N2O4S2
Molecular Weight1316.47 g/mol
Exact Mass1314.44
IUPAC Namebis(benzyl(trimethyl)azanium);15-(2-bromo-2,2-difluoroethyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene;bis(1,1-difluoro-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanesulfinate)
SMILESC[N+](C)(C)Cc1ccccc1.C[N+](C)(C)Cc1ccccc1.FC(F)(Br)CC1CC2c3ccccc3C1c1ccccc12.O=S([O-])C(F)(F)CC1CC2c3ccccc3C1c1ccccc12.O=S([O-])C(F)(F)CC1CC2c3ccccc3C1c1ccccc12
InChIInChI=1S/C18H15BrF2.2C18H16F2O2S.2C10H16N/c19-18(20,21)10-11-9-16-12-5-1-3-7-14(12)17(11)15-8-4-2-6-13(15)16;2*19-18(20,23(21)22)10-11-9-16-12-5-1-3-7-14(12)17(11)15-8-4-2-6-13(15)16;2*1-11(2,3)9-10-7-5-4-6-8-10/h1-8,11,16-17H,9-10H2;2*1-8,11,16-17H,9-10H2,(H,21,22);2*4-8H,9H2,1-3H3/q;;;2*+1/p-2
InChIKeySTPVYERVBKAMNB-UHFFFAOYSA-L
XLogP17.74
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001316.47
LogP ≤ 517.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze bis(benzyl(trimethyl)azanium);15-(2-bromo-2,2-difluoroethyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene;bis(1,1-difluoro-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanesulfinate) with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(benzyl(trimethyl)azanium);15-(2-bromo-2,2-difluoroethyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene;bis(1,1-difluoro-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanesulfinate)?
The IUPAC name of bis(benzyl(trimethyl)azanium);15-(2-bromo-2,2-difluoroethyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene;bis(1,1-difluoro-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanesulfinate) (CID 160933893) is bis(benzyl(trimethyl)azanium);15-(2-bromo-2,2-difluoroethyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene;bis(1,1-difluoro-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanesulfinate).
What is the SMILES notation for bis(benzyl(trimethyl)azanium);15-(2-bromo-2,2-difluoroethyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene;bis(1,1-difluoro-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanesulfinate)?
The canonical SMILES for bis(benzyl(trimethyl)azanium);15-(2-bromo-2,2-difluoroethyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene;bis(1,1-difluoro-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanesulfinate) is C[N+](C)(C)Cc1ccccc1.C[N+](C)(C)Cc1ccccc1.FC(F)(Br)CC1CC2c3ccccc3C1c1ccccc12.O=S([O-])C(F)(F)CC1CC2c3ccccc3C1c1ccccc12.O=S([O-])C(F)(F)CC1CC2c3ccccc3C1c1ccccc12.
What is the InChIKey of bis(benzyl(trimethyl)azanium);15-(2-bromo-2,2-difluoroethyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene;bis(1,1-difluoro-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanesulfinate)?
The InChIKey is STPVYERVBKAMNB-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H15BrF2.2C18H16F2O2S.2C10H16N/c19-18(20,21)10-11-9-16-12-5-1-3-7-14(12)17(11)15-8-4-2-6-13(15)16;2*19-18(20,23(21)22)10-11-9-16-12-5-1-3-7-14(12)17(11)15-8-4-2-6-13(15)16;2*1-11(2,3)9-10-7-5-4-6-8-10/h1-8,11,16-17H,9-10H2;2*1-8,11,16-17H,9-10H2,(H,21,22);2*4-8H,9H2,1-3H3/q;;;2*+1/p-2.
What are the key properties of bis(benzyl(trimethyl)azanium);15-(2-bromo-2,2-difluoroethyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene;bis(1,1-difluoro-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanesulfinate)?
bis(benzyl(trimethyl)azanium);15-(2-bromo-2,2-difluoroethyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene;bis(1,1-difluoro-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanesulfinate) has a molecular weight of 1316.47 g/mol, XLogP of 17.74, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(benzyl(trimethyl)azanium);15-(2-bromo-2,2-difluoroethyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene;bis(1,1-difluoro-2-(15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanesulfinate) is sourced from PubChem (CID 160933893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).