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

C23H14S2 — CID 58411635

IUPAC7-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
SMILESCc1cc2c(ccc3c2ccc2c4ccc5sccc5c4ccc32)s1
InChIInChI=1S/C23H14S2/c1-13-12-21-19-5-3-14-15(17(19)7-9-23(21)25-13)2-4-18-16(14)6-8-22-20(18)10-11-24-22/h2-12H,1H3
InChIKeyPKIPWCOSAZIPOZ-UHFFFAOYSA-N
MW354.50 g/mol
LogP7.88
Rot. Bonds

About 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

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 (PubChem CID 58411635) has the molecular formula C23H14S2 and a molecular weight of 354.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-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
PubChem CID58411635
Molecular FormulaC23H14S2
Molecular Weight354.50 g/mol
Exact Mass354.05
IUPAC Name7-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
SMILESCc1cc2c(ccc3c2ccc2c4ccc5sccc5c4ccc32)s1
InChIInChI=1S/C23H14S2/c1-13-12-21-19-5-3-14-15(17(19)7-9-23(21)25-13)2-4-18-16(14)6-8-22-20(18)10-11-24-22/h2-12H,1H3
InChIKeyPKIPWCOSAZIPOZ-UHFFFAOYSA-N
XLogP7.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.50
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

7-ethyl-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 58411414
2-(4-thieno[3,2-e][1]benzothiol-2-ylphenyl)thieno[3,2-e][1]benzothiole
CID 143769804
7-methyl-2-prop-1-ynyl-[1]benzothiolo[5,4-e][1]benzothiole
CID 146751468
7-nonyl-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 58410769
ethane;5-methylthieno[3,2-b]thiophene
CID 91311898
7-methyl-2-[5-(7-methylthieno[3,2-e][1]benzothiol-2-yl)thiophen-2-yl]thieno[3,2-e][1]benzothiole
CID 143769844
thieno[3,2-e][1]benzothiole-2-carbonitrile
CID 102479264
2,4,5-trimethyl-1-benzothiophene
CID 54060383
2-methylbenzo[e][1]benzothiole
CID 13101461
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-[(E)-2-thiophen-2-ylethenyl]thieno[3,2-e][1]benzothiole
CID 12964104
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc2c(ccc3c2ccc2c4ccc5sccc5c4ccc32)s1.
What is the InChIKey of 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?
The InChIKey is PKIPWCOSAZIPOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14S2/c1-13-12-21-19-5-3-14-15(17(19)7-9-23(21)25-13)2-4-18-16(14)6-8-22-20(18)10-11-24-22/h2-12H,1H3.
What are the key properties of 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?
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 has a molecular weight of 354.50 g/mol, XLogP of 7.88, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58411635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).