6,16-bis[2-(4-methylphenyl)ethynyl]-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

C32H18S4 — CID 122646801

IUPAC6,16-bis[2-(4-methylphenyl)ethynyl]-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
SMILESCc1ccc(C#Cc2cc3sc4cc5sc6cc(C#Cc7ccc(C)cc7)sc6c5cc4c3s2)cc1
InChIInChI=1S/C32H18S4/c1-19-3-7-21(8-4-19)11-13-23-15-29-31(33-23)25-17-26-28(18-27(25)35-29)36-30-16-24(34-32(26)30)14-12-22-9-5-20(2)6-10-22/h3-10,15-18H,1-2H3
InChIKeyXSBRBXHVIOLLMY-UHFFFAOYSA-N
MW530.76 g/mol
LogP9.96
Rot. Bonds

About 6,16-bis[2-(4-methylphenyl)ethynyl]-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[2-(4-methylphenyl)ethynyl]-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 122646801) has the molecular formula C32H18S4 and a molecular weight of 530.76 g/mol. Its IUPAC name is 6,16-bis[2-(4-methylphenyl)ethynyl]-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[2-(4-methylphenyl)ethynyl]-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 CID122646801
Molecular FormulaC32H18S4
Molecular Weight530.76 g/mol
Exact Mass530.03
IUPAC Name6,16-bis[2-(4-methylphenyl)ethynyl]-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
SMILESCc1ccc(C#Cc2cc3sc4cc5sc6cc(C#Cc7ccc(C)cc7)sc6c5cc4c3s2)cc1
InChIInChI=1S/C32H18S4/c1-19-3-7-21(8-4-19)11-13-23-15-29-31(33-23)25-17-26-28(18-27(25)35-29)36-30-16-24(34-32(26)30)14-12-22-9-5-20(2)6-10-22/h3-10,15-18H,1-2H3
InChIKeyXSBRBXHVIOLLMY-UHFFFAOYSA-N
XLogP9.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.76
LogP ≤ 59.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6,16-bis[2-(4-methylphenyl)ethynyl]-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[2-(4-methylphenyl)ethynyl]-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[2-(4-methylphenyl)ethynyl]-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 122646801) is 6,16-bis[2-(4-methylphenyl)ethynyl]-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[2-(4-methylphenyl)ethynyl]-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[2-(4-methylphenyl)ethynyl]-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 Cc1ccc(C#Cc2cc3sc4cc5sc6cc(C#Cc7ccc(C)cc7)sc6c5cc4c3s2)cc1.
What is the InChIKey of 6,16-bis[2-(4-methylphenyl)ethynyl]-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 XSBRBXHVIOLLMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H18S4/c1-19-3-7-21(8-4-19)11-13-23-15-29-31(33-23)25-17-26-28(18-27(25)35-29)36-30-16-24(34-32(26)30)14-12-22-9-5-20(2)6-10-22/h3-10,15-18H,1-2H3.
What are the key properties of 6,16-bis[2-(4-methylphenyl)ethynyl]-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[2-(4-methylphenyl)ethynyl]-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 530.76 g/mol, XLogP of 9.96, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,16-bis[2-(4-methylphenyl)ethynyl]-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 122646801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).