10-tert-butyl-3,24-dimethyl-16-(3,3,3-trifluoro-2,2-dimethylpropyl)-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13,15,17,19,21(25),22-dodecaene

C34H33F3NS+ — CID 168732768

IUPAC10-tert-butyl-3,24-dimethyl-16-(3,3,3-trifluoro-2,2-dimethylpropyl)-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13,15,17,19,21(25),22-dodecaene
SMILESCc1c2c(c(C(C)(C)C)c3ccccc13)Sc1cc3c(CC(C)(C)C(F)(F)F)cccc3c3cc[n+](C)c-2c13
InChIInChI=1S/C34H33F3NS/c1-19-21-12-8-9-13-24(21)29(32(2,3)4)31-27(19)30-28-23(15-16-38(30)7)22-14-10-11-20(25(22)17-26(28)39-31)18-33(5,6)34(35,36)37/h8-17H,18H2,1-7H3/q+1
InChIKeyBHPYCNDECIGOQY-UHFFFAOYSA-N
MW544.71 g/mol
LogP9.84
Rot. Bonds2

About 10-tert-butyl-3,24-dimethyl-16-(3,3,3-trifluoro-2,2-dimethylpropyl)-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13,15,17,19,21(25),22-dodecaene

10-tert-butyl-3,24-dimethyl-16-(3,3,3-trifluoro-2,2-dimethylpropyl)-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13,15,17,19,21(25),22-dodecaene (PubChem CID 168732768) has the molecular formula C34H33F3NS+ and a molecular weight of 544.71 g/mol. Its IUPAC name is 10-tert-butyl-3,24-dimethyl-16-(3,3,3-trifluoro-2,2-dimethylpropyl)-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13,15,17,19,21(25),22-dodecaene.

Molecular Properties

Compound Name10-tert-butyl-3,24-dimethyl-16-(3,3,3-trifluoro-2,2-dimethylpropyl)-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13,15,17,19,21(25),22-dodecaene
PubChem CID168732768
Molecular FormulaC34H33F3NS+
Molecular Weight544.71 g/mol
Exact Mass544.23
IUPAC Name10-tert-butyl-3,24-dimethyl-16-(3,3,3-trifluoro-2,2-dimethylpropyl)-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13,15,17,19,21(25),22-dodecaene
SMILESCc1c2c(c(C(C)(C)C)c3ccccc13)Sc1cc3c(CC(C)(C)C(F)(F)F)cccc3c3cc[n+](C)c-2c13
InChIInChI=1S/C34H33F3NS/c1-19-21-12-8-9-13-24(21)29(32(2,3)4)31-27(19)30-28-23(15-16-38(30)7)22-14-10-11-20(25(22)17-26(28)39-31)18-33(5,6)34(35,36)37/h8-17H,18H2,1-7H3/q+1
InChIKeyBHPYCNDECIGOQY-UHFFFAOYSA-N
XLogP9.84
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.71
LogP ≤ 59.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-tert-butyl-3,24-dimethyl-16-(3,3,3-trifluoro-2,2-dimethylpropyl)-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13,15,17,19,21(25),22-dodecaene?
The IUPAC name of 10-tert-butyl-3,24-dimethyl-16-(3,3,3-trifluoro-2,2-dimethylpropyl)-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13,15,17,19,21(25),22-dodecaene (CID 168732768) is 10-tert-butyl-3,24-dimethyl-16-(3,3,3-trifluoro-2,2-dimethylpropyl)-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13,15,17,19,21(25),22-dodecaene.
What is the SMILES notation for 10-tert-butyl-3,24-dimethyl-16-(3,3,3-trifluoro-2,2-dimethylpropyl)-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13,15,17,19,21(25),22-dodecaene?
The canonical SMILES for 10-tert-butyl-3,24-dimethyl-16-(3,3,3-trifluoro-2,2-dimethylpropyl)-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13,15,17,19,21(25),22-dodecaene is Cc1c2c(c(C(C)(C)C)c3ccccc13)Sc1cc3c(CC(C)(C)C(F)(F)F)cccc3c3cc[n+](C)c-2c13.
What is the InChIKey of 10-tert-butyl-3,24-dimethyl-16-(3,3,3-trifluoro-2,2-dimethylpropyl)-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13,15,17,19,21(25),22-dodecaene?
The InChIKey is BHPYCNDECIGOQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F3NS/c1-19-21-12-8-9-13-24(21)29(32(2,3)4)31-27(19)30-28-23(15-16-38(30)7)22-14-10-11-20(25(22)17-26(28)39-31)18-33(5,6)34(35,36)37/h8-17H,18H2,1-7H3/q+1.
What are the key properties of 10-tert-butyl-3,24-dimethyl-16-(3,3,3-trifluoro-2,2-dimethylpropyl)-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13,15,17,19,21(25),22-dodecaene?
10-tert-butyl-3,24-dimethyl-16-(3,3,3-trifluoro-2,2-dimethylpropyl)-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13,15,17,19,21(25),22-dodecaene has a molecular weight of 544.71 g/mol, XLogP of 9.84, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 10-tert-butyl-3,24-dimethyl-16-(3,3,3-trifluoro-2,2-dimethylpropyl)-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13,15,17,19,21(25),22-dodecaene is sourced from PubChem (CID 168732768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).