2-[2-[6,15-bis(2-methylidenesulfonioethynyl)hexacen-2-yl]-13-(2-methylidenesulfonioethynyl)pentacen-6-yl]ethynyl-methylidenesulfanium

C60H32S4+4 — CID 145107600

IUPAC2-[2-[6,15-bis(2-methylidenesulfonioethynyl)hexacen-2-yl]-13-(2-methylidenesulfonioethynyl)pentacen-6-yl]ethynyl-methylidenesulfanium
SMILESC=[S+]C#Cc1c2cc3ccccc3cc2c(C#C[S+]=C)c2cc3cc(-c4ccc5cc6c(C#C[S+]=C)c7cc8cc9ccccc9cc8cc7c(C#C[S+]=C)c6cc5c4)ccc3cc12
InChIInChI=1S/C60H32S4/c1-61-21-17-49-53-29-39-11-7-8-12-40(39)30-54(53)50(18-22-62-2)57-33-45-27-41(13-15-43(45)31-55(49)57)42-14-16-44-32-56-51(19-23-63-3)59-35-47-25-37-9-5-6-10-38(37)26-48(47)36-60(59)52(20-24-64-4)58(56)34-46(44)28-42/h5-16,25-36H,1-4H2/q+4
InChIKeyUCBXZAYLLFFTLX-UHFFFAOYSA-N
MW881.18 g/mol
LogP13.03
Rot. Bonds1

About 2-[2-[6,15-bis(2-methylidenesulfonioethynyl)hexacen-2-yl]-13-(2-methylidenesulfonioethynyl)pentacen-6-yl]ethynyl-methylidenesulfanium

2-[2-[6,15-bis(2-methylidenesulfonioethynyl)hexacen-2-yl]-13-(2-methylidenesulfonioethynyl)pentacen-6-yl]ethynyl-methylidenesulfanium (PubChem CID 145107600) has the molecular formula C60H32S4+4 and a molecular weight of 881.18 g/mol. Its IUPAC name is 2-[2-[6,15-bis(2-methylidenesulfonioethynyl)hexacen-2-yl]-13-(2-methylidenesulfonioethynyl)pentacen-6-yl]ethynyl-methylidenesulfanium.

Molecular Properties

Compound Name2-[2-[6,15-bis(2-methylidenesulfonioethynyl)hexacen-2-yl]-13-(2-methylidenesulfonioethynyl)pentacen-6-yl]ethynyl-methylidenesulfanium
PubChem CID145107600
Molecular FormulaC60H32S4+4
Molecular Weight881.18 g/mol
Exact Mass880.14
IUPAC Name2-[2-[6,15-bis(2-methylidenesulfonioethynyl)hexacen-2-yl]-13-(2-methylidenesulfonioethynyl)pentacen-6-yl]ethynyl-methylidenesulfanium
SMILESC=[S+]C#Cc1c2cc3ccccc3cc2c(C#C[S+]=C)c2cc3cc(-c4ccc5cc6c(C#C[S+]=C)c7cc8cc9ccccc9cc8cc7c(C#C[S+]=C)c6cc5c4)ccc3cc12
InChIInChI=1S/C60H32S4/c1-61-21-17-49-53-29-39-11-7-8-12-40(39)30-54(53)50(18-22-62-2)57-33-45-27-41(13-15-43(45)31-55(49)57)42-14-16-44-32-56-51(19-23-63-3)59-35-47-25-37-9-5-6-10-38(37)26-48(47)36-60(59)52(20-24-64-4)58(56)34-46(44)28-42/h5-16,25-36H,1-4H2/q+4
InChIKeyUCBXZAYLLFFTLX-UHFFFAOYSA-N
XLogP13.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500881.18
LogP ≤ 513.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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CID 59779458
9-benzo[a]anthracen-9-ylbenzo[a]anthracene
CID 123664298
2,7-diphenylanthracene
CID 154020316
6,13-bis(prop-1-ynyl)pentacene
CID 15530601
9-(7-naphthalen-2-ylnaphthalen-2-yl)anthracene
CID 86701353
3-phenylbenzo[a]anthracene
CID 59412661
2-naphthalen-2-yl-6-(3-naphthalen-2-yl-5-phenylphenyl)anthracene
CID 143886275
4-(6-anthracen-2-ylanthracen-2-yl)tetracyclo[6.6.2.02,7.09,14]hexadeca-1(15),2(7),3,5,8(16),9,11,13-octaene-15,16-diol
CID 91087276
dodecacyclo[24.24.0.03,24.05,22.07,20.09,18.011,16.028,49.030,47.032,45.034,43.036,41]pentaconta-1(50),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48-pentacosaene
CID 54171203
benzo[f]azulene
CID 13065869
octacyclo[16.16.0.02,15.04,13.06,11.019,32.021,30.023,28]tetratriaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29,31,33-heptadecaene
CID 12657600

Frequently Asked Questions

What is the IUPAC name of 2-[2-[6,15-bis(2-methylidenesulfonioethynyl)hexacen-2-yl]-13-(2-methylidenesulfonioethynyl)pentacen-6-yl]ethynyl-methylidenesulfanium?
The IUPAC name of 2-[2-[6,15-bis(2-methylidenesulfonioethynyl)hexacen-2-yl]-13-(2-methylidenesulfonioethynyl)pentacen-6-yl]ethynyl-methylidenesulfanium (CID 145107600) is 2-[2-[6,15-bis(2-methylidenesulfonioethynyl)hexacen-2-yl]-13-(2-methylidenesulfonioethynyl)pentacen-6-yl]ethynyl-methylidenesulfanium.
What is the SMILES notation for 2-[2-[6,15-bis(2-methylidenesulfonioethynyl)hexacen-2-yl]-13-(2-methylidenesulfonioethynyl)pentacen-6-yl]ethynyl-methylidenesulfanium?
The canonical SMILES for 2-[2-[6,15-bis(2-methylidenesulfonioethynyl)hexacen-2-yl]-13-(2-methylidenesulfonioethynyl)pentacen-6-yl]ethynyl-methylidenesulfanium is C=[S+]C#Cc1c2cc3ccccc3cc2c(C#C[S+]=C)c2cc3cc(-c4ccc5cc6c(C#C[S+]=C)c7cc8cc9ccccc9cc8cc7c(C#C[S+]=C)c6cc5c4)ccc3cc12.
What is the InChIKey of 2-[2-[6,15-bis(2-methylidenesulfonioethynyl)hexacen-2-yl]-13-(2-methylidenesulfonioethynyl)pentacen-6-yl]ethynyl-methylidenesulfanium?
The InChIKey is UCBXZAYLLFFTLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H32S4/c1-61-21-17-49-53-29-39-11-7-8-12-40(39)30-54(53)50(18-22-62-2)57-33-45-27-41(13-15-43(45)31-55(49)57)42-14-16-44-32-56-51(19-23-63-3)59-35-47-25-37-9-5-6-10-38(37)26-48(47)36-60(59)52(20-24-64-4)58(56)34-46(44)28-42/h5-16,25-36H,1-4H2/q+4.
What are the key properties of 2-[2-[6,15-bis(2-methylidenesulfonioethynyl)hexacen-2-yl]-13-(2-methylidenesulfonioethynyl)pentacen-6-yl]ethynyl-methylidenesulfanium?
2-[2-[6,15-bis(2-methylidenesulfonioethynyl)hexacen-2-yl]-13-(2-methylidenesulfonioethynyl)pentacen-6-yl]ethynyl-methylidenesulfanium has a molecular weight of 881.18 g/mol, XLogP of 13.03, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[6,15-bis(2-methylidenesulfonioethynyl)hexacen-2-yl]-13-(2-methylidenesulfonioethynyl)pentacen-6-yl]ethynyl-methylidenesulfanium is sourced from PubChem (CID 145107600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).