[2,7-dicyano-3,6-bis(2,3-dicyanoquinoxalin-6-yl)fluoren-9-ylidene]cyanamide

C36H10N12 — CID 154028898

IUPAC[2,7-dicyano-3,6-bis(2,3-dicyanoquinoxalin-6-yl)fluoren-9-ylidene]cyanamide
SMILESN#CN=C1c2cc(C#N)c(-c3ccc4nc(C#N)c(C#N)nc4c3)cc2-c2cc(-c3ccc4nc(C#N)c(C#N)nc4c3)c(C#N)cc21
InChIInChI=1S/C36H10N12/c37-11-20-5-26-24(9-22(20)18-1-3-28-30(7-18)47-34(15-41)32(13-39)45-28)25-10-23(21(12-38)6-27(25)36(26)44-17-43)19-2-4-29-31(8-19)48-35(16-42)33(14-40)46-29/h1-10H
InChIKeyNMXZFYMFQZIXBO-UHFFFAOYSA-N
MW610.56 g/mol
LogP5.44
Rot. Bonds2

About [2,7-dicyano-3,6-bis(2,3-dicyanoquinoxalin-6-yl)fluoren-9-ylidene]cyanamide

[2,7-dicyano-3,6-bis(2,3-dicyanoquinoxalin-6-yl)fluoren-9-ylidene]cyanamide (PubChem CID 154028898) has the molecular formula C36H10N12 and a molecular weight of 610.56 g/mol. Its IUPAC name is [2,7-dicyano-3,6-bis(2,3-dicyanoquinoxalin-6-yl)fluoren-9-ylidene]cyanamide.

Molecular Properties

Compound Name[2,7-dicyano-3,6-bis(2,3-dicyanoquinoxalin-6-yl)fluoren-9-ylidene]cyanamide
PubChem CID154028898
Molecular FormulaC36H10N12
Molecular Weight610.56 g/mol
Exact Mass610.12
IUPAC Name[2,7-dicyano-3,6-bis(2,3-dicyanoquinoxalin-6-yl)fluoren-9-ylidene]cyanamide
SMILESN#CN=C1c2cc(C#N)c(-c3ccc4nc(C#N)c(C#N)nc4c3)cc2-c2cc(-c3ccc4nc(C#N)c(C#N)nc4c3)c(C#N)cc21
InChIInChI=1S/C36H10N12/c37-11-20-5-26-24(9-22(20)18-1-3-28-30(7-18)47-34(15-41)32(13-39)45-28)25-10-23(21(12-38)6-27(25)36(26)44-17-43)19-2-4-29-31(8-19)48-35(16-42)33(14-40)46-29/h1-10H
InChIKeyNMXZFYMFQZIXBO-UHFFFAOYSA-N
XLogP5.44
TPSA230.45 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500610.56
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2,7-dicyano-3,6-bis(2,3-dicyanoquinoxalin-6-yl)fluoren-9-ylidene]cyanamide?
The IUPAC name of [2,7-dicyano-3,6-bis(2,3-dicyanoquinoxalin-6-yl)fluoren-9-ylidene]cyanamide (CID 154028898) is [2,7-dicyano-3,6-bis(2,3-dicyanoquinoxalin-6-yl)fluoren-9-ylidene]cyanamide.
What is the SMILES notation for [2,7-dicyano-3,6-bis(2,3-dicyanoquinoxalin-6-yl)fluoren-9-ylidene]cyanamide?
The canonical SMILES for [2,7-dicyano-3,6-bis(2,3-dicyanoquinoxalin-6-yl)fluoren-9-ylidene]cyanamide is N#CN=C1c2cc(C#N)c(-c3ccc4nc(C#N)c(C#N)nc4c3)cc2-c2cc(-c3ccc4nc(C#N)c(C#N)nc4c3)c(C#N)cc21.
What is the InChIKey of [2,7-dicyano-3,6-bis(2,3-dicyanoquinoxalin-6-yl)fluoren-9-ylidene]cyanamide?
The InChIKey is NMXZFYMFQZIXBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H10N12/c37-11-20-5-26-24(9-22(20)18-1-3-28-30(7-18)47-34(15-41)32(13-39)45-28)25-10-23(21(12-38)6-27(25)36(26)44-17-43)19-2-4-29-31(8-19)48-35(16-42)33(14-40)46-29/h1-10H.
What are the key properties of [2,7-dicyano-3,6-bis(2,3-dicyanoquinoxalin-6-yl)fluoren-9-ylidene]cyanamide?
[2,7-dicyano-3,6-bis(2,3-dicyanoquinoxalin-6-yl)fluoren-9-ylidene]cyanamide has a molecular weight of 610.56 g/mol, XLogP of 5.44, 2 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2,7-dicyano-3,6-bis(2,3-dicyanoquinoxalin-6-yl)fluoren-9-ylidene]cyanamide is sourced from PubChem (CID 154028898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).