6,17-bis(5-methylthiophen-2-yl)-5,18-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaene

C28H18S4 — CID 122645046

IUPAC6,17-bis(5-methylthiophen-2-yl)-5,18-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaene
SMILESCc1ccc(-c2cc3cc4ccc5cc6cc(-c7ccc(C)s7)sc6cc5c4cc3s2)s1
InChIInChI=1S/C28H18S4/c1-15-3-7-23(29-15)27-11-19-9-17-5-6-18-10-20-12-28(24-8-4-16(2)30-24)32-26(20)14-22(18)21(17)13-25(19)31-27/h3-14H,1-2H3
InChIKeyPFICDOFIUMEGKH-UHFFFAOYSA-N
MW482.72 g/mol
LogP10.50
Rot. Bonds2

About 6,17-bis(5-methylthiophen-2-yl)-5,18-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaene

6,17-bis(5-methylthiophen-2-yl)-5,18-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaene (PubChem CID 122645046) has the molecular formula C28H18S4 and a molecular weight of 482.72 g/mol. Its IUPAC name is 6,17-bis(5-methylthiophen-2-yl)-5,18-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaene.

Molecular Properties

Compound Name6,17-bis(5-methylthiophen-2-yl)-5,18-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaene
PubChem CID122645046
Molecular FormulaC28H18S4
Molecular Weight482.72 g/mol
Exact Mass482.03
IUPAC Name6,17-bis(5-methylthiophen-2-yl)-5,18-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaene
SMILESCc1ccc(-c2cc3cc4ccc5cc6cc(-c7ccc(C)s7)sc6cc5c4cc3s2)s1
InChIInChI=1S/C28H18S4/c1-15-3-7-23(29-15)27-11-19-9-17-5-6-18-10-20-12-28(24-8-4-16(2)30-24)32-26(20)14-22(18)21(17)13-25(19)31-27/h3-14H,1-2H3
InChIKeyPFICDOFIUMEGKH-UHFFFAOYSA-N
XLogP10.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.72
LogP ≤ 510.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6,17-bis(5-methylthiophen-2-yl)-5,18-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,17-bis(5-methylthiophen-2-yl)-5,18-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaene?
The IUPAC name of 6,17-bis(5-methylthiophen-2-yl)-5,18-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaene (CID 122645046) is 6,17-bis(5-methylthiophen-2-yl)-5,18-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaene.
What is the SMILES notation for 6,17-bis(5-methylthiophen-2-yl)-5,18-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaene?
The canonical SMILES for 6,17-bis(5-methylthiophen-2-yl)-5,18-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaene is Cc1ccc(-c2cc3cc4ccc5cc6cc(-c7ccc(C)s7)sc6cc5c4cc3s2)s1.
What is the InChIKey of 6,17-bis(5-methylthiophen-2-yl)-5,18-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaene?
The InChIKey is PFICDOFIUMEGKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18S4/c1-15-3-7-23(29-15)27-11-19-9-17-5-6-18-10-20-12-28(24-8-4-16(2)30-24)32-26(20)14-22(18)21(17)13-25(19)31-27/h3-14H,1-2H3.
What are the key properties of 6,17-bis(5-methylthiophen-2-yl)-5,18-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaene?
6,17-bis(5-methylthiophen-2-yl)-5,18-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaene has a molecular weight of 482.72 g/mol, XLogP of 10.50, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,17-bis(5-methylthiophen-2-yl)-5,18-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaene is sourced from PubChem (CID 122645046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).