2-[3-[(E)-2-[5-[6-[(E)-2-[9,10-bis(dicyanomethylidene)anthracen-2-yl]ethenyl]-2-hydroxynaphthalen-1-yl]-6-hydroxynaphthalen-2-yl]ethenyl]-10-(dicyanomethylidene)anthracen-9-ylidene]propanedinitrile

C64H30N8O2 — CID 102343790

IUPAC2-[3-[(E)-2-[5-[6-[(E)-2-[9,10-bis(dicyanomethylidene)anthracen-2-yl]ethenyl]-2-hydroxynaphthalen-1-yl]-6-hydroxynaphthalen-2-yl]ethenyl]-10-(dicyanomethylidene)anthracen-9-ylidene]propanedinitrile
SMILESN#CC(C#N)=c1c2ccccc2c(=C(C#N)C#N)c2cc(/C=C/c3ccc4c(-c5c(O)ccc6cc(/C=C/c7ccc8c(=C(C#N)C#N)c9ccccc9c(=C(C#N)C#N)c8c7)ccc56)c(O)ccc4c3)ccc12
InChIInChI=1S/C64H30N8O2/c65-29-43(30-66)59-49-5-1-3-7-51(49)61(45(33-69)34-70)55-27-39(15-21-53(55)59)11-9-37-13-19-47-41(25-37)17-23-57(73)63(47)64-48-20-14-38(26-42(48)18-24-58(64)74)10-12-40-16-22-54-56(28-40)62(46(35-71)36-72)52-8-4-2-6-50(52)60(54)44(31-67)32-68/h1-28,73-74H/b11-9+,12-10+
InChIKeyGTAYKEBTZLEQGN-WGDLNXRISA-N
MW943.00 g/mol
LogP10.82
Rot. Bonds5

About 2-[3-[(E)-2-[5-[6-[(E)-2-[9,10-bis(dicyanomethylidene)anthracen-2-yl]ethenyl]-2-hydroxynaphthalen-1-yl]-6-hydroxynaphthalen-2-yl]ethenyl]-10-(dicyanomethylidene)anthracen-9-ylidene]propanedinitrile

2-[3-[(E)-2-[5-[6-[(E)-2-[9,10-bis(dicyanomethylidene)anthracen-2-yl]ethenyl]-2-hydroxynaphthalen-1-yl]-6-hydroxynaphthalen-2-yl]ethenyl]-10-(dicyanomethylidene)anthracen-9-ylidene]propanedinitrile (PubChem CID 102343790) has the molecular formula C64H30N8O2 and a molecular weight of 943.00 g/mol. Its IUPAC name is 2-[3-[(E)-2-[5-[6-[(E)-2-[9,10-bis(dicyanomethylidene)anthracen-2-yl]ethenyl]-2-hydroxynaphthalen-1-yl]-6-hydroxynaphthalen-2-yl]ethenyl]-10-(dicyanomethylidene)anthracen-9-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[3-[(E)-2-[5-[6-[(E)-2-[9,10-bis(dicyanomethylidene)anthracen-2-yl]ethenyl]-2-hydroxynaphthalen-1-yl]-6-hydroxynaphthalen-2-yl]ethenyl]-10-(dicyanomethylidene)anthracen-9-ylidene]propanedinitrile
PubChem CID102343790
Molecular FormulaC64H30N8O2
Molecular Weight943.00 g/mol
Exact Mass942.25
IUPAC Name2-[3-[(E)-2-[5-[6-[(E)-2-[9,10-bis(dicyanomethylidene)anthracen-2-yl]ethenyl]-2-hydroxynaphthalen-1-yl]-6-hydroxynaphthalen-2-yl]ethenyl]-10-(dicyanomethylidene)anthracen-9-ylidene]propanedinitrile
SMILESN#CC(C#N)=c1c2ccccc2c(=C(C#N)C#N)c2cc(/C=C/c3ccc4c(-c5c(O)ccc6cc(/C=C/c7ccc8c(=C(C#N)C#N)c9ccccc9c(=C(C#N)C#N)c8c7)ccc56)c(O)ccc4c3)ccc12
InChIInChI=1S/C64H30N8O2/c65-29-43(30-66)59-49-5-1-3-7-51(49)61(45(33-69)34-70)55-27-39(15-21-53(55)59)11-9-37-13-19-47-41(25-37)17-23-57(73)63(47)64-48-20-14-38(26-42(48)18-24-58(64)74)10-12-40-16-22-54-56(28-40)62(46(35-71)36-72)52-8-4-2-6-50(52)60(54)44(31-67)32-68/h1-28,73-74H/b11-9+,12-10+
InChIKeyGTAYKEBTZLEQGN-WGDLNXRISA-N
XLogP10.82
TPSA230.78 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500943.00
LogP ≤ 510.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(E)-2-[5-[6-[(E)-2-[9,10-bis(dicyanomethylidene)anthracen-2-yl]ethenyl]-2-hydroxynaphthalen-1-yl]-6-hydroxynaphthalen-2-yl]ethenyl]-10-(dicyanomethylidene)anthracen-9-ylidene]propanedinitrile?
The IUPAC name of 2-[3-[(E)-2-[5-[6-[(E)-2-[9,10-bis(dicyanomethylidene)anthracen-2-yl]ethenyl]-2-hydroxynaphthalen-1-yl]-6-hydroxynaphthalen-2-yl]ethenyl]-10-(dicyanomethylidene)anthracen-9-ylidene]propanedinitrile (CID 102343790) is 2-[3-[(E)-2-[5-[6-[(E)-2-[9,10-bis(dicyanomethylidene)anthracen-2-yl]ethenyl]-2-hydroxynaphthalen-1-yl]-6-hydroxynaphthalen-2-yl]ethenyl]-10-(dicyanomethylidene)anthracen-9-ylidene]propanedinitrile.
What is the SMILES notation for 2-[3-[(E)-2-[5-[6-[(E)-2-[9,10-bis(dicyanomethylidene)anthracen-2-yl]ethenyl]-2-hydroxynaphthalen-1-yl]-6-hydroxynaphthalen-2-yl]ethenyl]-10-(dicyanomethylidene)anthracen-9-ylidene]propanedinitrile?
The canonical SMILES for 2-[3-[(E)-2-[5-[6-[(E)-2-[9,10-bis(dicyanomethylidene)anthracen-2-yl]ethenyl]-2-hydroxynaphthalen-1-yl]-6-hydroxynaphthalen-2-yl]ethenyl]-10-(dicyanomethylidene)anthracen-9-ylidene]propanedinitrile is N#CC(C#N)=c1c2ccccc2c(=C(C#N)C#N)c2cc(/C=C/c3ccc4c(-c5c(O)ccc6cc(/C=C/c7ccc8c(=C(C#N)C#N)c9ccccc9c(=C(C#N)C#N)c8c7)ccc56)c(O)ccc4c3)ccc12.
What is the InChIKey of 2-[3-[(E)-2-[5-[6-[(E)-2-[9,10-bis(dicyanomethylidene)anthracen-2-yl]ethenyl]-2-hydroxynaphthalen-1-yl]-6-hydroxynaphthalen-2-yl]ethenyl]-10-(dicyanomethylidene)anthracen-9-ylidene]propanedinitrile?
The InChIKey is GTAYKEBTZLEQGN-WGDLNXRISA-N. The full InChI is InChI=1S/C64H30N8O2/c65-29-43(30-66)59-49-5-1-3-7-51(49)61(45(33-69)34-70)55-27-39(15-21-53(55)59)11-9-37-13-19-47-41(25-37)17-23-57(73)63(47)64-48-20-14-38(26-42(48)18-24-58(64)74)10-12-40-16-22-54-56(28-40)62(46(35-71)36-72)52-8-4-2-6-50(52)60(54)44(31-67)32-68/h1-28,73-74H/b11-9+,12-10+.
What are the key properties of 2-[3-[(E)-2-[5-[6-[(E)-2-[9,10-bis(dicyanomethylidene)anthracen-2-yl]ethenyl]-2-hydroxynaphthalen-1-yl]-6-hydroxynaphthalen-2-yl]ethenyl]-10-(dicyanomethylidene)anthracen-9-ylidene]propanedinitrile?
2-[3-[(E)-2-[5-[6-[(E)-2-[9,10-bis(dicyanomethylidene)anthracen-2-yl]ethenyl]-2-hydroxynaphthalen-1-yl]-6-hydroxynaphthalen-2-yl]ethenyl]-10-(dicyanomethylidene)anthracen-9-ylidene]propanedinitrile has a molecular weight of 943.00 g/mol, XLogP of 10.82, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(E)-2-[5-[6-[(E)-2-[9,10-bis(dicyanomethylidene)anthracen-2-yl]ethenyl]-2-hydroxynaphthalen-1-yl]-6-hydroxynaphthalen-2-yl]ethenyl]-10-(dicyanomethylidene)anthracen-9-ylidene]propanedinitrile is sourced from PubChem (CID 102343790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).