2-[10-(3a,5,6,7a-tetrahydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-2-[9,10-bis(3a,5,6,7a-tetrahydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)anthracen-2-yl]oxyanthracen-9-ylidene]-3a,5,6,7a-tetrahydro-[1,3]dithiolo[4,5-b][1,4]dithiine

C48H38OS16 — CID 10534298

IUPAC2-[10-(3a,5,6,7a-tetrahydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-2-[9,10-bis(3a,5,6,7a-tetrahydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)anthracen-2-yl]oxyanthracen-9-ylidene]-3a,5,6,7a-tetrahydro-[1,3]dithiolo[4,5-b][1,4]dithiine
SMILESc1ccc2c(=C3SC4SCCSC4S3)c3cc(Oc4ccc5c(=C6SC7SCCSC7S6)c6ccccc6c(=C6SC7SCCSC7S6)c5c4)ccc3c(=C3SC4SCCSC4S3)c2c1
InChIInChI=1S/C48H38OS16/c1-3-7-27-25(5-1)33(37-58-41-42(59-37)51-14-13-50-41)29-11-9-23(21-31(29)35(27)39-62-45-46(63-39)55-18-17-54-45)49-24-10-12-30-32(22-24)36(40-64-47-48(65-40)57-20-19-56-47)28-8-4-2-6-26(28)34(30)38-60-43-44(61-38)53-16-15-52-43/h1-12,21-22,41-48H,13-20H2
InChIKeyHCZDWOTUVHKRMO-UHFFFAOYSA-N
MW1143.90 g/mol
LogP14.80
Rot. Bonds2

About 2-[10-(3a,5,6,7a-tetrahydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-2-[9,10-bis(3a,5,6,7a-tetrahydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)anthracen-2-yl]oxyanthracen-9-ylidene]-3a,5,6,7a-tetrahydro-[1,3]dithiolo[4,5-b][1,4]dithiine

2-[10-(3a,5,6,7a-tetrahydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-2-[9,10-bis(3a,5,6,7a-tetrahydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)anthracen-2-yl]oxyanthracen-9-ylidene]-3a,5,6,7a-tetrahydro-[1,3]dithiolo[4,5-b][1,4]dithiine (PubChem CID 10534298) has the molecular formula C48H38OS16 and a molecular weight of 1143.90 g/mol. Its IUPAC name is 2-[10-(3a,5,6,7a-tetrahydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-2-[9,10-bis(3a,5,6,7a-tetrahydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)anthracen-2-yl]oxyanthracen-9-ylidene]-3a,5,6,7a-tetrahydro-[1,3]dithiolo[4,5-b][1,4]dithiine.

Molecular Properties

Compound Name2-[10-(3a,5,6,7a-tetrahydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-2-[9,10-bis(3a,5,6,7a-tetrahydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)anthracen-2-yl]oxyanthracen-9-ylidene]-3a,5,6,7a-tetrahydro-[1,3]dithiolo[4,5-b][1,4]dithiine
PubChem CID10534298
Molecular FormulaC48H38OS16
Molecular Weight1143.90 g/mol
Exact Mass1141.85
IUPAC Name2-[10-(3a,5,6,7a-tetrahydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-2-[9,10-bis(3a,5,6,7a-tetrahydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)anthracen-2-yl]oxyanthracen-9-ylidene]-3a,5,6,7a-tetrahydro-[1,3]dithiolo[4,5-b][1,4]dithiine
SMILESc1ccc2c(=C3SC4SCCSC4S3)c3cc(Oc4ccc5c(=C6SC7SCCSC7S6)c6ccccc6c(=C6SC7SCCSC7S6)c5c4)ccc3c(=C3SC4SCCSC4S3)c2c1
InChIInChI=1S/C48H38OS16/c1-3-7-27-25(5-1)33(37-58-41-42(59-37)51-14-13-50-41)29-11-9-23(21-31(29)35(27)39-62-45-46(63-39)55-18-17-54-45)49-24-10-12-30-32(22-24)36(40-64-47-48(65-40)57-20-19-56-47)28-8-4-2-6-26(28)34(30)38-60-43-44(61-38)53-16-15-52-43/h1-12,21-22,41-48H,13-20H2
InChIKeyHCZDWOTUVHKRMO-UHFFFAOYSA-N
XLogP14.80
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds2
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001143.90
LogP ≤ 514.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 2-[10-(3a,5,6,7a-tetrahydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-2-[9,10-bis(3a,5,6,7a-tetrahydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)anthracen-2-yl]oxyanthracen-9-ylidene]-3a,5,6,7a-tetrahydro-[1,3]dithiolo[4,5-b][1,4]dithiine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[10-(3a,5,6,7a-tetrahydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-2-[9,10-bis(3a,5,6,7a-tetrahydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)anthracen-2-yl]oxyanthracen-9-ylidene]-3a,5,6,7a-tetrahydro-[1,3]dithiolo[4,5-b][1,4]dithiine?
The IUPAC name of 2-[10-(3a,5,6,7a-tetrahydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-2-[9,10-bis(3a,5,6,7a-tetrahydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)anthracen-2-yl]oxyanthracen-9-ylidene]-3a,5,6,7a-tetrahydro-[1,3]dithiolo[4,5-b][1,4]dithiine (CID 10534298) is 2-[10-(3a,5,6,7a-tetrahydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-2-[9,10-bis(3a,5,6,7a-tetrahydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)anthracen-2-yl]oxyanthracen-9-ylidene]-3a,5,6,7a-tetrahydro-[1,3]dithiolo[4,5-b][1,4]dithiine.
What is the SMILES notation for 2-[10-(3a,5,6,7a-tetrahydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-2-[9,10-bis(3a,5,6,7a-tetrahydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)anthracen-2-yl]oxyanthracen-9-ylidene]-3a,5,6,7a-tetrahydro-[1,3]dithiolo[4,5-b][1,4]dithiine?
The canonical SMILES for 2-[10-(3a,5,6,7a-tetrahydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-2-[9,10-bis(3a,5,6,7a-tetrahydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)anthracen-2-yl]oxyanthracen-9-ylidene]-3a,5,6,7a-tetrahydro-[1,3]dithiolo[4,5-b][1,4]dithiine is c1ccc2c(=C3SC4SCCSC4S3)c3cc(Oc4ccc5c(=C6SC7SCCSC7S6)c6ccccc6c(=C6SC7SCCSC7S6)c5c4)ccc3c(=C3SC4SCCSC4S3)c2c1.
What is the InChIKey of 2-[10-(3a,5,6,7a-tetrahydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-2-[9,10-bis(3a,5,6,7a-tetrahydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)anthracen-2-yl]oxyanthracen-9-ylidene]-3a,5,6,7a-tetrahydro-[1,3]dithiolo[4,5-b][1,4]dithiine?
The InChIKey is HCZDWOTUVHKRMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H38OS16/c1-3-7-27-25(5-1)33(37-58-41-42(59-37)51-14-13-50-41)29-11-9-23(21-31(29)35(27)39-62-45-46(63-39)55-18-17-54-45)49-24-10-12-30-32(22-24)36(40-64-47-48(65-40)57-20-19-56-47)28-8-4-2-6-26(28)34(30)38-60-43-44(61-38)53-16-15-52-43/h1-12,21-22,41-48H,13-20H2.
What are the key properties of 2-[10-(3a,5,6,7a-tetrahydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-2-[9,10-bis(3a,5,6,7a-tetrahydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)anthracen-2-yl]oxyanthracen-9-ylidene]-3a,5,6,7a-tetrahydro-[1,3]dithiolo[4,5-b][1,4]dithiine?
2-[10-(3a,5,6,7a-tetrahydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-2-[9,10-bis(3a,5,6,7a-tetrahydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)anthracen-2-yl]oxyanthracen-9-ylidene]-3a,5,6,7a-tetrahydro-[1,3]dithiolo[4,5-b][1,4]dithiine has a molecular weight of 1143.90 g/mol, XLogP of 14.80, 2 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[10-(3a,5,6,7a-tetrahydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)-2-[9,10-bis(3a,5,6,7a-tetrahydro-[1,3]dithiolo[4,5-b][1,4]dithiin-2-ylidene)anthracen-2-yl]oxyanthracen-9-ylidene]-3a,5,6,7a-tetrahydro-[1,3]dithiolo[4,5-b][1,4]dithiine is sourced from PubChem (CID 10534298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).