6,16-bis(2-phenylethyl)-7,11,15-trithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaene

C32H24S3 — CID 167298952

IUPAC6,16-bis(2-phenylethyl)-7,11,15-trithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaene
SMILESc1ccc(CCc2cc3cc4c(cc3s2)sc2cc3sc(CCc5ccccc5)cc3cc24)cc1
InChIInChI=1S/C32H24S3/c1-3-7-21(8-4-1)11-13-25-15-23-17-27-28-18-24-16-26(14-12-22-9-5-2-6-10-22)34-30(24)20-32(28)35-31(27)19-29(23)33-25/h1-10,15-20H,11-14H2
InChIKeyJMBAVKDMRNXWIR-UHFFFAOYSA-N
MW504.75 g/mol
LogP10.05
Rot. Bonds6

About 6,16-bis(2-phenylethyl)-7,11,15-trithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaene

6,16-bis(2-phenylethyl)-7,11,15-trithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaene (PubChem CID 167298952) has the molecular formula C32H24S3 and a molecular weight of 504.75 g/mol. Its IUPAC name is 6,16-bis(2-phenylethyl)-7,11,15-trithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaene.

Molecular Properties

Compound Name6,16-bis(2-phenylethyl)-7,11,15-trithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaene
PubChem CID167298952
Molecular FormulaC32H24S3
Molecular Weight504.75 g/mol
Exact Mass504.10
IUPAC Name6,16-bis(2-phenylethyl)-7,11,15-trithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaene
SMILESc1ccc(CCc2cc3cc4c(cc3s2)sc2cc3sc(CCc5ccccc5)cc3cc24)cc1
InChIInChI=1S/C32H24S3/c1-3-7-21(8-4-1)11-13-25-15-23-17-27-28-18-24-16-26(14-12-22-9-5-2-6-10-22)34-30(24)20-32(28)35-31(27)19-29(23)33-25/h1-10,15-20H,11-14H2
InChIKeyJMBAVKDMRNXWIR-UHFFFAOYSA-N
XLogP10.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.75
LogP ≤ 510.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 6,16-bis(2-phenylethyl)-7,11,15-trithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaene with MolForge

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

Launch Full Analysis

Related Compounds

6,17-bis[2-(4-butylphenyl)ethyl]-7,11,18,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,5,8,13(21),14,16,19-nonaene
CID 168727277
2-(2-phenylethyl)-4H-thieno[3,2-b]pyrrole
CID 141198701
6-phenyl-16-[4-(4-phenylphenyl)phenyl]-7,11,15-trithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaene
CID 164729633
benzene;2-phenylethylbenzene
CID 18982764
17-methyl-6,16-bis(7-phenoxyheptyl)-7,11,15-trithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(19),2(10),3,5,8,12,14(18)-heptaene
CID 126516179
6,17-dioctyl-7,11,18,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,5,8,13(21),14,16,19-nonaene
CID 70836998
hafnium;2-phenylethylbenzene
CID 173109801
19-dodecyl-20-thiahexacyclo[12.11.0.02,11.04,9.015,23.017,21]pentacosa-1(14),2,4,6,8,10,12,15,17(21),18,22,24-dodecaene
CID 58411035
2-butyl-1-benzothiophene
CID 70061043
benzyl naphtho[2,3-b][1]benzothiole-3-carboxylate
CID 155239693
6,16-bis[4-(4-phenylphenyl)phenyl]-5,11,17-trithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene
CID 164729603
alumane;2-phenylethylbenzene;hydrobromide
CID 173446278

Frequently Asked Questions

What is the IUPAC name of 6,16-bis(2-phenylethyl)-7,11,15-trithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaene?
The IUPAC name of 6,16-bis(2-phenylethyl)-7,11,15-trithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaene (CID 167298952) is 6,16-bis(2-phenylethyl)-7,11,15-trithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaene.
What is the SMILES notation for 6,16-bis(2-phenylethyl)-7,11,15-trithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaene?
The canonical SMILES for 6,16-bis(2-phenylethyl)-7,11,15-trithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaene is c1ccc(CCc2cc3cc4c(cc3s2)sc2cc3sc(CCc5ccccc5)cc3cc24)cc1.
What is the InChIKey of 6,16-bis(2-phenylethyl)-7,11,15-trithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaene?
The InChIKey is JMBAVKDMRNXWIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24S3/c1-3-7-21(8-4-1)11-13-25-15-23-17-27-28-18-24-16-26(14-12-22-9-5-2-6-10-22)34-30(24)20-32(28)35-31(27)19-29(23)33-25/h1-10,15-20H,11-14H2.
What are the key properties of 6,16-bis(2-phenylethyl)-7,11,15-trithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaene?
6,16-bis(2-phenylethyl)-7,11,15-trithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaene has a molecular weight of 504.75 g/mol, XLogP of 10.05, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,16-bis(2-phenylethyl)-7,11,15-trithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaene is sourced from PubChem (CID 167298952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).