[5-(2,2-dimethylpropyl)-14-methyl-15-(2,3,5-trimethylphenyl)-17-thia-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaen-12-yl]-pentafluoro-λ6-sulfane

C30H31F5NS2+ — CID 164783305

IUPAC[5-(2,2-dimethylpropyl)-14-methyl-15-(2,3,5-trimethylphenyl)-17-thia-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaen-12-yl]-pentafluoro-λ6-sulfane
SMILESCc1cc(C)c(C)c(-c2c3sc4c5ccc(CC(C)(C)C)cc5ccc4c3c(S(F)(F)(F)(F)F)c[n+]2C)c1
InChIInChI=1S/C30H31F5NS2/c1-17-12-18(2)19(3)24(13-17)27-29-26(25(16-36(27)7)38(31,32,33,34)35)23-11-9-21-14-20(15-30(4,5)6)8-10-22(21)28(23)37-29/h8-14,16H,15H2,1-7H3/q+1
InChIKeyZWKORHNVUJJRSD-UHFFFAOYSA-N
MW564.71 g/mol
LogP10.87
Rot. Bonds3

About [5-(2,2-dimethylpropyl)-14-methyl-15-(2,3,5-trimethylphenyl)-17-thia-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaen-12-yl]-pentafluoro-λ6-sulfane

[5-(2,2-dimethylpropyl)-14-methyl-15-(2,3,5-trimethylphenyl)-17-thia-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaen-12-yl]-pentafluoro-λ6-sulfane (PubChem CID 164783305) has the molecular formula C30H31F5NS2+ and a molecular weight of 564.71 g/mol. Its IUPAC name is [5-(2,2-dimethylpropyl)-14-methyl-15-(2,3,5-trimethylphenyl)-17-thia-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaen-12-yl]-pentafluoro-λ6-sulfane.

Molecular Properties

Compound Name[5-(2,2-dimethylpropyl)-14-methyl-15-(2,3,5-trimethylphenyl)-17-thia-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaen-12-yl]-pentafluoro-λ6-sulfane
PubChem CID164783305
Molecular FormulaC30H31F5NS2+
Molecular Weight564.71 g/mol
Exact Mass564.18
IUPAC Name[5-(2,2-dimethylpropyl)-14-methyl-15-(2,3,5-trimethylphenyl)-17-thia-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaen-12-yl]-pentafluoro-λ6-sulfane
SMILESCc1cc(C)c(C)c(-c2c3sc4c5ccc(CC(C)(C)C)cc5ccc4c3c(S(F)(F)(F)(F)F)c[n+]2C)c1
InChIInChI=1S/C30H31F5NS2/c1-17-12-18(2)19(3)24(13-17)27-29-26(25(16-36(27)7)38(31,32,33,34)35)23-11-9-21-14-20(15-30(4,5)6)8-10-22(21)28(23)37-29/h8-14,16H,15H2,1-7H3/q+1
InChIKeyZWKORHNVUJJRSD-UHFFFAOYSA-N
XLogP10.87
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.71
LogP ≤ 510.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze [5-(2,2-dimethylpropyl)-14-methyl-15-(2,3,5-trimethylphenyl)-17-thia-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaen-12-yl]-pentafluoro-λ6-sulfane with MolForge

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Related Compounds

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3-Methyl-[1]benzothiolo[3,2-c]isoquinoline
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4-(4-Tert-butyl-2-propan-2-ylphenyl)-2-(2,4-difluorophenyl)thieno[3,2-c]pyridine
CID 134443504
5-(1-Benzothiophen-6-yl)-3-fluoro-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 140881269
3-Fluoro-1-methyl-5-(2-methyl-1-benzothiophen-4-yl)-2-(2-methylphenyl)pyridin-1-ium
CID 140881277
5-(1-Benzothiophen-7-yl)-3-fluoro-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 140881289
5-(1-Benzothiophen-3-yl)-3-fluoro-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 140881295
5-(1-Benzothiophen-5-yl)-3-fluoro-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 140881296
5-(1-Benzothiophen-2-yl)-3-fluoro-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 140881315
3-Fluoro-1-methyl-5-(2-methyl-1-benzothiophen-5-yl)-2-(2-methylphenyl)pyridin-1-ium
CID 140881317
3-Fluoro-1-methyl-5-(2-methyl-1-benzothiophen-6-yl)-2-(2-methylphenyl)pyridin-1-ium
CID 140881369
3-Fluoro-1-methyl-5-(2-methyl-1-benzothiophen-7-yl)-2-(2-methylphenyl)pyridin-1-ium
CID 140881419

Frequently Asked Questions

What is the IUPAC name of [5-(2,2-dimethylpropyl)-14-methyl-15-(2,3,5-trimethylphenyl)-17-thia-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaen-12-yl]-pentafluoro-λ6-sulfane?
The IUPAC name of [5-(2,2-dimethylpropyl)-14-methyl-15-(2,3,5-trimethylphenyl)-17-thia-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaen-12-yl]-pentafluoro-λ6-sulfane (CID 164783305) is [5-(2,2-dimethylpropyl)-14-methyl-15-(2,3,5-trimethylphenyl)-17-thia-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaen-12-yl]-pentafluoro-λ6-sulfane.
What is the SMILES notation for [5-(2,2-dimethylpropyl)-14-methyl-15-(2,3,5-trimethylphenyl)-17-thia-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaen-12-yl]-pentafluoro-λ6-sulfane?
The canonical SMILES for [5-(2,2-dimethylpropyl)-14-methyl-15-(2,3,5-trimethylphenyl)-17-thia-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaen-12-yl]-pentafluoro-λ6-sulfane is Cc1cc(C)c(C)c(-c2c3sc4c5ccc(CC(C)(C)C)cc5ccc4c3c(S(F)(F)(F)(F)F)c[n+]2C)c1.
What is the InChIKey of [5-(2,2-dimethylpropyl)-14-methyl-15-(2,3,5-trimethylphenyl)-17-thia-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaen-12-yl]-pentafluoro-λ6-sulfane?
The InChIKey is ZWKORHNVUJJRSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F5NS2/c1-17-12-18(2)19(3)24(13-17)27-29-26(25(16-36(27)7)38(31,32,33,34)35)23-11-9-21-14-20(15-30(4,5)6)8-10-22(21)28(23)37-29/h8-14,16H,15H2,1-7H3/q+1.
What are the key properties of [5-(2,2-dimethylpropyl)-14-methyl-15-(2,3,5-trimethylphenyl)-17-thia-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaen-12-yl]-pentafluoro-λ6-sulfane?
[5-(2,2-dimethylpropyl)-14-methyl-15-(2,3,5-trimethylphenyl)-17-thia-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaen-12-yl]-pentafluoro-λ6-sulfane has a molecular weight of 564.71 g/mol, XLogP of 10.87, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2,2-dimethylpropyl)-14-methyl-15-(2,3,5-trimethylphenyl)-17-thia-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaen-12-yl]-pentafluoro-λ6-sulfane is sourced from PubChem (CID 164783305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).