20-[10-(4,5-dimethyl-1,3-dithiol-2-ylidene)anthracen-9-ylidene]-5,8,11,14-tetraoxa-2,17,19,21-tetrathiabicyclo[16.3.0]henicos-1(18)-ene

C32H34O4S6 — CID 15528383

IUPAC20-[10-(4,5-dimethyl-1,3-dithiol-2-ylidene)anthracen-9-ylidene]-5,8,11,14-tetraoxa-2,17,19,21-tetrathiabicyclo[16.3.0]henicos-1(18)-ene
SMILESCC1=C(C)SC(=c2c3ccccc3c(=C3SC4=C(SCCOCCOCCOCCOCCS4)S3)c3ccccc23)S1
InChIInChI=1S/C32H34O4S6/c1-21-22(2)40-29(39-21)27-23-7-3-5-9-25(23)28(26-10-6-4-8-24(26)27)30-41-31-32(42-30)38-20-18-36-16-14-34-12-11-33-13-15-35-17-19-37-31/h3-10H,11-20H2,1-2H3
InChIKeyYAFPRAJPMBBRRX-UHFFFAOYSA-N
MW675.02 g/mol
LogP8.01
Rot. Bonds

About 20-[10-(4,5-dimethyl-1,3-dithiol-2-ylidene)anthracen-9-ylidene]-5,8,11,14-tetraoxa-2,17,19,21-tetrathiabicyclo[16.3.0]henicos-1(18)-ene

20-[10-(4,5-dimethyl-1,3-dithiol-2-ylidene)anthracen-9-ylidene]-5,8,11,14-tetraoxa-2,17,19,21-tetrathiabicyclo[16.3.0]henicos-1(18)-ene (PubChem CID 15528383) has the molecular formula C32H34O4S6 and a molecular weight of 675.02 g/mol. Its IUPAC name is 20-[10-(4,5-dimethyl-1,3-dithiol-2-ylidene)anthracen-9-ylidene]-5,8,11,14-tetraoxa-2,17,19,21-tetrathiabicyclo[16.3.0]henicos-1(18)-ene.

Molecular Properties

Compound Name20-[10-(4,5-dimethyl-1,3-dithiol-2-ylidene)anthracen-9-ylidene]-5,8,11,14-tetraoxa-2,17,19,21-tetrathiabicyclo[16.3.0]henicos-1(18)-ene
PubChem CID15528383
Molecular FormulaC32H34O4S6
Molecular Weight675.02 g/mol
Exact Mass674.08
IUPAC Name20-[10-(4,5-dimethyl-1,3-dithiol-2-ylidene)anthracen-9-ylidene]-5,8,11,14-tetraoxa-2,17,19,21-tetrathiabicyclo[16.3.0]henicos-1(18)-ene
SMILESCC1=C(C)SC(=c2c3ccccc3c(=C3SC4=C(SCCOCCOCCOCCOCCS4)S3)c3ccccc23)S1
InChIInChI=1S/C32H34O4S6/c1-21-22(2)40-29(39-21)27-23-7-3-5-9-25(23)28(26-10-6-4-8-24(26)27)30-41-31-32(42-30)38-20-18-36-16-14-34-12-11-33-13-15-35-17-19-37-31/h3-10H,11-20H2,1-2H3
InChIKeyYAFPRAJPMBBRRX-UHFFFAOYSA-N
XLogP8.01
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.02
LogP ≤ 58.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 20-[10-(4,5-dimethyl-1,3-dithiol-2-ylidene)anthracen-9-ylidene]-5,8,11,14-tetraoxa-2,17,19,21-tetrathiabicyclo[16.3.0]henicos-1(18)-ene?
The IUPAC name of 20-[10-(4,5-dimethyl-1,3-dithiol-2-ylidene)anthracen-9-ylidene]-5,8,11,14-tetraoxa-2,17,19,21-tetrathiabicyclo[16.3.0]henicos-1(18)-ene (CID 15528383) is 20-[10-(4,5-dimethyl-1,3-dithiol-2-ylidene)anthracen-9-ylidene]-5,8,11,14-tetraoxa-2,17,19,21-tetrathiabicyclo[16.3.0]henicos-1(18)-ene.
What is the SMILES notation for 20-[10-(4,5-dimethyl-1,3-dithiol-2-ylidene)anthracen-9-ylidene]-5,8,11,14-tetraoxa-2,17,19,21-tetrathiabicyclo[16.3.0]henicos-1(18)-ene?
The canonical SMILES for 20-[10-(4,5-dimethyl-1,3-dithiol-2-ylidene)anthracen-9-ylidene]-5,8,11,14-tetraoxa-2,17,19,21-tetrathiabicyclo[16.3.0]henicos-1(18)-ene is CC1=C(C)SC(=c2c3ccccc3c(=C3SC4=C(SCCOCCOCCOCCOCCS4)S3)c3ccccc23)S1.
What is the InChIKey of 20-[10-(4,5-dimethyl-1,3-dithiol-2-ylidene)anthracen-9-ylidene]-5,8,11,14-tetraoxa-2,17,19,21-tetrathiabicyclo[16.3.0]henicos-1(18)-ene?
The InChIKey is YAFPRAJPMBBRRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34O4S6/c1-21-22(2)40-29(39-21)27-23-7-3-5-9-25(23)28(26-10-6-4-8-24(26)27)30-41-31-32(42-30)38-20-18-36-16-14-34-12-11-33-13-15-35-17-19-37-31/h3-10H,11-20H2,1-2H3.
What are the key properties of 20-[10-(4,5-dimethyl-1,3-dithiol-2-ylidene)anthracen-9-ylidene]-5,8,11,14-tetraoxa-2,17,19,21-tetrathiabicyclo[16.3.0]henicos-1(18)-ene?
20-[10-(4,5-dimethyl-1,3-dithiol-2-ylidene)anthracen-9-ylidene]-5,8,11,14-tetraoxa-2,17,19,21-tetrathiabicyclo[16.3.0]henicos-1(18)-ene has a molecular weight of 675.02 g/mol, XLogP of 8.01, 0 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 20-[10-(4,5-dimethyl-1,3-dithiol-2-ylidene)anthracen-9-ylidene]-5,8,11,14-tetraoxa-2,17,19,21-tetrathiabicyclo[16.3.0]henicos-1(18)-ene is sourced from PubChem (CID 15528383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).