7,16-bis(5-methylthiophen-2-yl)-6,17-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),7,11,14(18),15,19-nonaene

C28H18S4 — CID 144714716

IUPAC7,16-bis(5-methylthiophen-2-yl)-6,17-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),7,11,14(18),15,19-nonaene
SMILESCc1ccc(-c2cc3c(ccc4c3ccc3c5cc(-c6ccc(C)s6)sc5ccc34)s2)s1
InChIInChI=1S/C28H18S4/c1-15-3-9-25(29-15)27-13-21-19-5-6-20-18(17(19)7-11-23(21)31-27)8-12-24-22(20)14-28(32-24)26-10-4-16(2)30-26/h3-14H,1-2H3
InChIKeyNOYINFDWUXVCKV-UHFFFAOYSA-N
MW482.72 g/mol
LogP10.50
Rot. Bonds2

About 7,16-bis(5-methylthiophen-2-yl)-6,17-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),7,11,14(18),15,19-nonaene

7,16-bis(5-methylthiophen-2-yl)-6,17-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),7,11,14(18),15,19-nonaene (PubChem CID 144714716) has the molecular formula C28H18S4 and a molecular weight of 482.72 g/mol. Its IUPAC name is 7,16-bis(5-methylthiophen-2-yl)-6,17-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),7,11,14(18),15,19-nonaene.

Molecular Properties

Compound Name7,16-bis(5-methylthiophen-2-yl)-6,17-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),7,11,14(18),15,19-nonaene
PubChem CID144714716
Molecular FormulaC28H18S4
Molecular Weight482.72 g/mol
Exact Mass482.03
IUPAC Name7,16-bis(5-methylthiophen-2-yl)-6,17-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),7,11,14(18),15,19-nonaene
SMILESCc1ccc(-c2cc3c(ccc4c3ccc3c5cc(-c6ccc(C)s6)sc5ccc34)s2)s1
InChIInChI=1S/C28H18S4/c1-15-3-9-25(29-15)27-13-21-19-5-6-20-18(17(19)7-11-23(21)31-27)8-12-24-22(20)14-28(32-24)26-10-4-16(2)30-26/h3-14H,1-2H3
InChIKeyNOYINFDWUXVCKV-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 7,16-bis(5-methylthiophen-2-yl)-6,17-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),7,11,14(18),15,19-nonaene 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

7-methyl-2-[5-(7-methylthieno[3,2-e][1]benzothiol-2-yl)thiophen-2-yl]thieno[3,2-e][1]benzothiole
CID 143769844
2,5-bis(5-methylthiophen-2-yl)thieno[3,2-b]thiophene
CID 71014682
2,5-bis(5-methylthiophen-2-yl)thieno[3,2-b]thiophene;ethane
CID 161142248
ethane;2-methyl-5-(5-methylthiophen-2-yl)thiophene
CID 91463281
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
2-(5-methylthiophen-2-yl)-1-benzothiophene
CID 23543358
7-methyl-2-[4-[4-(7-methylthieno[3,2-e][1]benzothiol-2-yl)phenyl]phenyl]thieno[3,2-e][1]benzothiole
CID 143769806
2-methyl-5-[5-(2-methylthieno[3,2-b]thiophen-5-yl)thiophen-2-yl]thieno[3,2-b]thiophene
CID 89495689
2-methyl-5-[20-(5-methylthiophen-2-yl)-7-hexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1(14),2(11),3,5(10),6,8,12,15(24),16,18(23),19,21,25-tridecaenyl]thiophene
CID 58411173
trimethyl-(2-trimethylstannyl-[1]benzothiolo[5,4-e][1]benzothiol-7-yl)stannane
CID 142287598
7-methyl-6,18-dithiahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene
CID 58411635
2,7-bis(5-methylthiophen-2-yl)-[1,3]benzothiazolo[5,4-e][1,3]benzothiazole
CID 130235881

Frequently Asked Questions

What is the IUPAC name of 7,16-bis(5-methylthiophen-2-yl)-6,17-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),7,11,14(18),15,19-nonaene?
The IUPAC name of 7,16-bis(5-methylthiophen-2-yl)-6,17-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),7,11,14(18),15,19-nonaene (CID 144714716) is 7,16-bis(5-methylthiophen-2-yl)-6,17-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),7,11,14(18),15,19-nonaene.
What is the SMILES notation for 7,16-bis(5-methylthiophen-2-yl)-6,17-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),7,11,14(18),15,19-nonaene?
The canonical SMILES for 7,16-bis(5-methylthiophen-2-yl)-6,17-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),7,11,14(18),15,19-nonaene is Cc1ccc(-c2cc3c(ccc4c3ccc3c5cc(-c6ccc(C)s6)sc5ccc34)s2)s1.
What is the InChIKey of 7,16-bis(5-methylthiophen-2-yl)-6,17-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),7,11,14(18),15,19-nonaene?
The InChIKey is NOYINFDWUXVCKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18S4/c1-15-3-9-25(29-15)27-13-21-19-5-6-20-18(17(19)7-11-23(21)31-27)8-12-24-22(20)14-28(32-24)26-10-4-16(2)30-26/h3-14H,1-2H3.
What are the key properties of 7,16-bis(5-methylthiophen-2-yl)-6,17-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),7,11,14(18),15,19-nonaene?
7,16-bis(5-methylthiophen-2-yl)-6,17-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),7,11,14(18),15,19-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 7,16-bis(5-methylthiophen-2-yl)-6,17-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),7,11,14(18),15,19-nonaene is sourced from PubChem (CID 144714716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).