2-[10-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]anthracen-9-ylidene]-4-[[2-[10-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]anthracen-9-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-5-methylsulfanyl-1,3-dithiole

C47H36S16 — CID 102495228

IUPAC2-[10-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]anthracen-9-ylidene]-4-[[2-[10-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]anthracen-9-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-5-methylsulfanyl-1,3-dithiole
SMILESCSC1=C(SC)SC(=c2c3ccccc3c(=C3SC(SC)=C(SCSC4=C(SC)SC(=c5c6ccccc6c(=C6SC(SC)=C(SC)S6)c6ccccc56)S4)S3)c3ccccc23)S1
InChIInChI=1S/C47H36S16/c1-48-40-41(49-2)57-36(56-40)32-24-15-7-11-19-28(24)34(29-20-12-8-16-25(29)32)38-60-44(52-5)46(62-38)54-23-55-47-45(53-6)61-39(63-47)35-30-21-13-9-17-26(30)33(27-18-10-14-22-31(27)35)37-58-42(50-3)43(51-4)59-37/h7-22H,23H2,1-6H3
InChIKeyCJVKQXRYPVPVFQ-UHFFFAOYSA-N
MW1113.88 g/mol
LogP17.29
Rot. Bonds10

About 2-[10-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]anthracen-9-ylidene]-4-[[2-[10-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]anthracen-9-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-5-methylsulfanyl-1,3-dithiole

2-[10-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]anthracen-9-ylidene]-4-[[2-[10-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]anthracen-9-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-5-methylsulfanyl-1,3-dithiole (PubChem CID 102495228) has the molecular formula C47H36S16 and a molecular weight of 1113.88 g/mol. Its IUPAC name is 2-[10-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]anthracen-9-ylidene]-4-[[2-[10-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]anthracen-9-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-5-methylsulfanyl-1,3-dithiole.

Molecular Properties

Compound Name2-[10-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]anthracen-9-ylidene]-4-[[2-[10-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]anthracen-9-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-5-methylsulfanyl-1,3-dithiole
PubChem CID102495228
Molecular FormulaC47H36S16
Molecular Weight1113.88 g/mol
Exact Mass1111.83
IUPAC Name2-[10-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]anthracen-9-ylidene]-4-[[2-[10-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]anthracen-9-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-5-methylsulfanyl-1,3-dithiole
SMILESCSC1=C(SC)SC(=c2c3ccccc3c(=C3SC(SC)=C(SCSC4=C(SC)SC(=c5c6ccccc6c(=C6SC(SC)=C(SC)S6)c6ccccc56)S4)S3)c3ccccc23)S1
InChIInChI=1S/C47H36S16/c1-48-40-41(49-2)57-36(56-40)32-24-15-7-11-19-28(24)34(29-20-12-8-16-25(29)32)38-60-44(52-5)46(62-38)54-23-55-47-45(53-6)61-39(63-47)35-30-21-13-9-17-26(30)33(27-18-10-14-22-31(27)35)37-58-42(50-3)43(51-4)59-37/h7-22H,23H2,1-6H3
InChIKeyCJVKQXRYPVPVFQ-UHFFFAOYSA-N
XLogP17.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001113.88
LogP ≤ 517.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 2-[10-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]anthracen-9-ylidene]-4-[[2-[10-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]anthracen-9-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-5-methylsulfanyl-1,3-dithiole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[10-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]anthracen-9-ylidene]-4-[[2-[10-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]anthracen-9-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-5-methylsulfanyl-1,3-dithiole?
The IUPAC name of 2-[10-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]anthracen-9-ylidene]-4-[[2-[10-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]anthracen-9-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-5-methylsulfanyl-1,3-dithiole (CID 102495228) is 2-[10-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]anthracen-9-ylidene]-4-[[2-[10-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]anthracen-9-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-5-methylsulfanyl-1,3-dithiole.
What is the SMILES notation for 2-[10-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]anthracen-9-ylidene]-4-[[2-[10-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]anthracen-9-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-5-methylsulfanyl-1,3-dithiole?
The canonical SMILES for 2-[10-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]anthracen-9-ylidene]-4-[[2-[10-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]anthracen-9-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-5-methylsulfanyl-1,3-dithiole is CSC1=C(SC)SC(=c2c3ccccc3c(=C3SC(SC)=C(SCSC4=C(SC)SC(=c5c6ccccc6c(=C6SC(SC)=C(SC)S6)c6ccccc56)S4)S3)c3ccccc23)S1.
What is the InChIKey of 2-[10-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]anthracen-9-ylidene]-4-[[2-[10-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]anthracen-9-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-5-methylsulfanyl-1,3-dithiole?
The InChIKey is CJVKQXRYPVPVFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H36S16/c1-48-40-41(49-2)57-36(56-40)32-24-15-7-11-19-28(24)34(29-20-12-8-16-25(29)32)38-60-44(52-5)46(62-38)54-23-55-47-45(53-6)61-39(63-47)35-30-21-13-9-17-26(30)33(27-18-10-14-22-31(27)35)37-58-42(50-3)43(51-4)59-37/h7-22H,23H2,1-6H3.
What are the key properties of 2-[10-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]anthracen-9-ylidene]-4-[[2-[10-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]anthracen-9-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-5-methylsulfanyl-1,3-dithiole?
2-[10-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]anthracen-9-ylidene]-4-[[2-[10-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]anthracen-9-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-5-methylsulfanyl-1,3-dithiole has a molecular weight of 1113.88 g/mol, XLogP of 17.29, 10 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[10-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]anthracen-9-ylidene]-4-[[2-[10-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]anthracen-9-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-5-methylsulfanyl-1,3-dithiole is sourced from PubChem (CID 102495228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).