6,16-bis(4-propylphenyl)-5,9,13,17-tetrathiapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(12),2,4(8),6,10,14(18),15-heptaene

C32H26S4 — CID 130310856

IUPAC6,16-bis(4-propylphenyl)-5,9,13,17-tetrathiapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(12),2,4(8),6,10,14(18),15-heptaene
SMILESCCCc1ccc(-c2cc3sc4cc5sc6cc(-c7ccc(CCC)cc7)sc6c5cc4c3s2)cc1
InChIInChI=1S/C32H26S4/c1-3-5-19-7-11-21(12-8-19)25-16-29-31(35-25)23-15-24-28(18-27(23)33-29)34-30-17-26(36-32(24)30)22-13-9-20(6-4-2)10-14-22/h7-18H,3-6H2,1-2H3
InChIKeyCHXOVGSFPSFYJE-UHFFFAOYSA-N
MW538.83 g/mol
LogP11.78
Rot. Bonds6

About 6,16-bis(4-propylphenyl)-5,9,13,17-tetrathiapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(12),2,4(8),6,10,14(18),15-heptaene

6,16-bis(4-propylphenyl)-5,9,13,17-tetrathiapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(12),2,4(8),6,10,14(18),15-heptaene (PubChem CID 130310856) has the molecular formula C32H26S4 and a molecular weight of 538.83 g/mol. Its IUPAC name is 6,16-bis(4-propylphenyl)-5,9,13,17-tetrathiapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(12),2,4(8),6,10,14(18),15-heptaene.

Molecular Properties

Compound Name6,16-bis(4-propylphenyl)-5,9,13,17-tetrathiapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(12),2,4(8),6,10,14(18),15-heptaene
PubChem CID130310856
Molecular FormulaC32H26S4
Molecular Weight538.83 g/mol
Exact Mass538.09
IUPAC Name6,16-bis(4-propylphenyl)-5,9,13,17-tetrathiapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(12),2,4(8),6,10,14(18),15-heptaene
SMILESCCCc1ccc(-c2cc3sc4cc5sc6cc(-c7ccc(CCC)cc7)sc6c5cc4c3s2)cc1
InChIInChI=1S/C32H26S4/c1-3-5-19-7-11-21(12-8-19)25-16-29-31(35-25)23-15-24-28(18-27(23)33-29)34-30-17-26(36-32(24)30)22-13-9-20(6-4-2)10-14-22/h7-18H,3-6H2,1-2H3
InChIKeyCHXOVGSFPSFYJE-UHFFFAOYSA-N
XLogP11.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.83
LogP ≤ 511.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6,16-bis(4-propylphenyl)-5,9,13,17-tetrathiapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(12),2,4(8),6,10,14(18),15-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,16-bis(4-propylphenyl)-5,9,13,17-tetrathiapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(12),2,4(8),6,10,14(18),15-heptaene?
The IUPAC name of 6,16-bis(4-propylphenyl)-5,9,13,17-tetrathiapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(12),2,4(8),6,10,14(18),15-heptaene (CID 130310856) is 6,16-bis(4-propylphenyl)-5,9,13,17-tetrathiapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(12),2,4(8),6,10,14(18),15-heptaene.
What is the SMILES notation for 6,16-bis(4-propylphenyl)-5,9,13,17-tetrathiapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(12),2,4(8),6,10,14(18),15-heptaene?
The canonical SMILES for 6,16-bis(4-propylphenyl)-5,9,13,17-tetrathiapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(12),2,4(8),6,10,14(18),15-heptaene is CCCc1ccc(-c2cc3sc4cc5sc6cc(-c7ccc(CCC)cc7)sc6c5cc4c3s2)cc1.
What is the InChIKey of 6,16-bis(4-propylphenyl)-5,9,13,17-tetrathiapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(12),2,4(8),6,10,14(18),15-heptaene?
The InChIKey is CHXOVGSFPSFYJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26S4/c1-3-5-19-7-11-21(12-8-19)25-16-29-31(35-25)23-15-24-28(18-27(23)33-29)34-30-17-26(36-32(24)30)22-13-9-20(6-4-2)10-14-22/h7-18H,3-6H2,1-2H3.
What are the key properties of 6,16-bis(4-propylphenyl)-5,9,13,17-tetrathiapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(12),2,4(8),6,10,14(18),15-heptaene?
6,16-bis(4-propylphenyl)-5,9,13,17-tetrathiapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(12),2,4(8),6,10,14(18),15-heptaene has a molecular weight of 538.83 g/mol, XLogP of 11.78, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,16-bis(4-propylphenyl)-5,9,13,17-tetrathiapentacyclo[10.6.0.03,10.04,8.014,18]octadeca-1(12),2,4(8),6,10,14(18),15-heptaene is sourced from PubChem (CID 130310856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).