15-(4-tert-butyl-1-methylnaphthalen-2-yl)-3,3,4,4,6,6-hexafluoro-5,5,14-trimethyl-17-thia-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene

C33H30F6NS+ — CID 165383634

IUPAC15-(4-tert-butyl-1-methylnaphthalen-2-yl)-3,3,4,4,6,6-hexafluoro-5,5,14-trimethyl-17-thia-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene
SMILESCc1c(-c2c3sc4c5c(ccc4c3cc[n+]2C)C(F)(F)C(C)(C)C(F)(F)C5(F)F)cc(C(C)(C)C)c2ccccc12
InChIInChI=1S/C33H30F6NS/c1-17-18-10-8-9-11-19(18)24(29(2,3)4)16-22(17)26-28-21(14-15-40(26)7)20-12-13-23-25(27(20)41-28)32(36,37)33(38,39)30(5,6)31(23,34)35/h8-16H,1-7H3/q+1
InChIKeyXZYUFCIALXYTNO-UHFFFAOYSA-N
MW586.67 g/mol
LogP10.16
Rot. Bonds1

About 15-(4-tert-butyl-1-methylnaphthalen-2-yl)-3,3,4,4,6,6-hexafluoro-5,5,14-trimethyl-17-thia-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene

15-(4-tert-butyl-1-methylnaphthalen-2-yl)-3,3,4,4,6,6-hexafluoro-5,5,14-trimethyl-17-thia-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene (PubChem CID 165383634) has the molecular formula C33H30F6NS+ and a molecular weight of 586.67 g/mol. Its IUPAC name is 15-(4-tert-butyl-1-methylnaphthalen-2-yl)-3,3,4,4,6,6-hexafluoro-5,5,14-trimethyl-17-thia-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene.

Molecular Properties

Compound Name15-(4-tert-butyl-1-methylnaphthalen-2-yl)-3,3,4,4,6,6-hexafluoro-5,5,14-trimethyl-17-thia-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene
PubChem CID165383634
Molecular FormulaC33H30F6NS+
Molecular Weight586.67 g/mol
Exact Mass586.20
IUPAC Name15-(4-tert-butyl-1-methylnaphthalen-2-yl)-3,3,4,4,6,6-hexafluoro-5,5,14-trimethyl-17-thia-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene
SMILESCc1c(-c2c3sc4c5c(ccc4c3cc[n+]2C)C(F)(F)C(C)(C)C(F)(F)C5(F)F)cc(C(C)(C)C)c2ccccc12
InChIInChI=1S/C33H30F6NS/c1-17-18-10-8-9-11-19(18)24(29(2,3)4)16-22(17)26-28-21(14-15-40(26)7)20-12-13-23-25(27(20)41-28)32(36,37)33(38,39)30(5,6)31(23,34)35/h8-16H,1-7H3/q+1
InChIKeyXZYUFCIALXYTNO-UHFFFAOYSA-N
XLogP10.16
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.67
LogP ≤ 510.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 15-(4-tert-butyl-1-methylnaphthalen-2-yl)-3,3,4,4,6,6-hexafluoro-5,5,14-trimethyl-17-thia-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene with MolForge

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Related Compounds

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7-[(E)-2-dibenzothiophen-4-ylethenyl]-12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3,5,7,12,17(26),18,20,22,24-undecaene;trifluoromethanesulfonate
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Frequently Asked Questions

What is the IUPAC name of 15-(4-tert-butyl-1-methylnaphthalen-2-yl)-3,3,4,4,6,6-hexafluoro-5,5,14-trimethyl-17-thia-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene?
The IUPAC name of 15-(4-tert-butyl-1-methylnaphthalen-2-yl)-3,3,4,4,6,6-hexafluoro-5,5,14-trimethyl-17-thia-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene (CID 165383634) is 15-(4-tert-butyl-1-methylnaphthalen-2-yl)-3,3,4,4,6,6-hexafluoro-5,5,14-trimethyl-17-thia-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene.
What is the SMILES notation for 15-(4-tert-butyl-1-methylnaphthalen-2-yl)-3,3,4,4,6,6-hexafluoro-5,5,14-trimethyl-17-thia-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene?
The canonical SMILES for 15-(4-tert-butyl-1-methylnaphthalen-2-yl)-3,3,4,4,6,6-hexafluoro-5,5,14-trimethyl-17-thia-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene is Cc1c(-c2c3sc4c5c(ccc4c3cc[n+]2C)C(F)(F)C(C)(C)C(F)(F)C5(F)F)cc(C(C)(C)C)c2ccccc12.
What is the InChIKey of 15-(4-tert-butyl-1-methylnaphthalen-2-yl)-3,3,4,4,6,6-hexafluoro-5,5,14-trimethyl-17-thia-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene?
The InChIKey is XZYUFCIALXYTNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F6NS/c1-17-18-10-8-9-11-19(18)24(29(2,3)4)16-22(17)26-28-21(14-15-40(26)7)20-12-13-23-25(27(20)41-28)32(36,37)33(38,39)30(5,6)31(23,34)35/h8-16H,1-7H3/q+1.
What are the key properties of 15-(4-tert-butyl-1-methylnaphthalen-2-yl)-3,3,4,4,6,6-hexafluoro-5,5,14-trimethyl-17-thia-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene?
15-(4-tert-butyl-1-methylnaphthalen-2-yl)-3,3,4,4,6,6-hexafluoro-5,5,14-trimethyl-17-thia-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene has a molecular weight of 586.67 g/mol, XLogP of 10.16, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(4-tert-butyl-1-methylnaphthalen-2-yl)-3,3,4,4,6,6-hexafluoro-5,5,14-trimethyl-17-thia-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene is sourced from PubChem (CID 165383634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).