6,10-bis(2,2-dimethylpropyl)-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(11),3,5,7,9,13,15,17,19,21(25),22-dodecaene

C40H45F3NS+ — CID 168732879

IUPAC6,10-bis(2,2-dimethylpropyl)-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(11),3,5,7,9,13,15,17,19,21(25),22-dodecaene
SMILESCc1c2c(c(CC(C)(C)C)c3ccc(CC(C)(C)C)cc13)Sc1cc3c(CC(C)(C)C(F)(F)F)cccc3c3cc[n+](C)c-2c13
InChIInChI=1S/C40H45F3NS/c1-23-29-18-24(20-37(2,3)4)14-15-27(29)31(22-38(5,6)7)36-33(23)35-34-28(16-17-44(35)10)26-13-11-12-25(30(26)19-32(34)45-36)21-39(8,9)40(41,42)43/h11-19H,20-22H2,1-10H3/q+1
InChIKeyCLECJHJKXKICAV-UHFFFAOYSA-N
MW628.87 g/mol
LogP11.72
Rot. Bonds4

About 6,10-bis(2,2-dimethylpropyl)-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(11),3,5,7,9,13,15,17,19,21(25),22-dodecaene

6,10-bis(2,2-dimethylpropyl)-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(11),3,5,7,9,13,15,17,19,21(25),22-dodecaene (PubChem CID 168732879) has the molecular formula C40H45F3NS+ and a molecular weight of 628.87 g/mol. Its IUPAC name is 6,10-bis(2,2-dimethylpropyl)-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(11),3,5,7,9,13,15,17,19,21(25),22-dodecaene.

Molecular Properties

Compound Name6,10-bis(2,2-dimethylpropyl)-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(11),3,5,7,9,13,15,17,19,21(25),22-dodecaene
PubChem CID168732879
Molecular FormulaC40H45F3NS+
Molecular Weight628.87 g/mol
Exact Mass628.32
IUPAC Name6,10-bis(2,2-dimethylpropyl)-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(11),3,5,7,9,13,15,17,19,21(25),22-dodecaene
SMILESCc1c2c(c(CC(C)(C)C)c3ccc(CC(C)(C)C)cc13)Sc1cc3c(CC(C)(C)C(F)(F)F)cccc3c3cc[n+](C)c-2c13
InChIInChI=1S/C40H45F3NS/c1-23-29-18-24(20-37(2,3)4)14-15-27(29)31(22-38(5,6)7)36-33(23)35-34-28(16-17-44(35)10)26-13-11-12-25(30(26)19-32(34)45-36)21-39(8,9)40(41,42)43/h11-19H,20-22H2,1-10H3/q+1
InChIKeyCLECJHJKXKICAV-UHFFFAOYSA-N
XLogP11.72
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.87
LogP ≤ 511.72
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'}

Analyze 6,10-bis(2,2-dimethylpropyl)-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(11),3,5,7,9,13,15,17,19,21(25),22-dodecaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6,10-bis(2,2-dimethylpropyl)-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(11),3,5,7,9,13,15,17,19,21(25),22-dodecaene?
The IUPAC name of 6,10-bis(2,2-dimethylpropyl)-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(11),3,5,7,9,13,15,17,19,21(25),22-dodecaene (CID 168732879) is 6,10-bis(2,2-dimethylpropyl)-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(11),3,5,7,9,13,15,17,19,21(25),22-dodecaene.
What is the SMILES notation for 6,10-bis(2,2-dimethylpropyl)-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(11),3,5,7,9,13,15,17,19,21(25),22-dodecaene?
The canonical SMILES for 6,10-bis(2,2-dimethylpropyl)-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(11),3,5,7,9,13,15,17,19,21(25),22-dodecaene is Cc1c2c(c(CC(C)(C)C)c3ccc(CC(C)(C)C)cc13)Sc1cc3c(CC(C)(C)C(F)(F)F)cccc3c3cc[n+](C)c-2c13.
What is the InChIKey of 6,10-bis(2,2-dimethylpropyl)-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(11),3,5,7,9,13,15,17,19,21(25),22-dodecaene?
The InChIKey is CLECJHJKXKICAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45F3NS/c1-23-29-18-24(20-37(2,3)4)14-15-27(29)31(22-38(5,6)7)36-33(23)35-34-28(16-17-44(35)10)26-13-11-12-25(30(26)19-32(34)45-36)21-39(8,9)40(41,42)43/h11-19H,20-22H2,1-10H3/q+1.
What are the key properties of 6,10-bis(2,2-dimethylpropyl)-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(11),3,5,7,9,13,15,17,19,21(25),22-dodecaene?
6,10-bis(2,2-dimethylpropyl)-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(11),3,5,7,9,13,15,17,19,21(25),22-dodecaene has a molecular weight of 628.87 g/mol, XLogP of 11.72, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6,10-bis(2,2-dimethylpropyl)-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(11),3,5,7,9,13,15,17,19,21(25),22-dodecaene is sourced from PubChem (CID 168732879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).