2-[3,6-di(isoquinolin-1-yl)-2,7-bis(trifluoromethoxy)fluoren-9-ylidene]propanedinitrile

C36H16F6N4O2 — CID 146535364

IUPAC2-[3,6-di(isoquinolin-1-yl)-2,7-bis(trifluoromethoxy)fluoren-9-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1c2cc(OC(F)(F)F)c(-c3nccc4ccccc34)cc2-c2cc(-c3nccc4ccccc34)c(OC(F)(F)F)cc21
InChIInChI=1S/C36H16F6N4O2/c37-35(38,39)47-30-15-26-24(13-28(30)33-22-7-3-1-5-19(22)9-11-45-33)25-14-29(34-23-8-4-2-6-20(23)10-12-46-34)31(48-36(40,41)42)16-27(25)32(26)21(17-43)18-44/h1-16H
InChIKeyCYIOWPCWIBBDIT-UHFFFAOYSA-N
MW650.54 g/mol
LogP9.74
Rot. Bonds4

About 2-[3,6-di(isoquinolin-1-yl)-2,7-bis(trifluoromethoxy)fluoren-9-ylidene]propanedinitrile

2-[3,6-di(isoquinolin-1-yl)-2,7-bis(trifluoromethoxy)fluoren-9-ylidene]propanedinitrile (PubChem CID 146535364) has the molecular formula C36H16F6N4O2 and a molecular weight of 650.54 g/mol. Its IUPAC name is 2-[3,6-di(isoquinolin-1-yl)-2,7-bis(trifluoromethoxy)fluoren-9-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[3,6-di(isoquinolin-1-yl)-2,7-bis(trifluoromethoxy)fluoren-9-ylidene]propanedinitrile
PubChem CID146535364
Molecular FormulaC36H16F6N4O2
Molecular Weight650.54 g/mol
Exact Mass650.12
IUPAC Name2-[3,6-di(isoquinolin-1-yl)-2,7-bis(trifluoromethoxy)fluoren-9-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1c2cc(OC(F)(F)F)c(-c3nccc4ccccc34)cc2-c2cc(-c3nccc4ccccc34)c(OC(F)(F)F)cc21
InChIInChI=1S/C36H16F6N4O2/c37-35(38,39)47-30-15-26-24(13-28(30)33-22-7-3-1-5-19(22)9-11-45-33)25-14-29(34-23-8-4-2-6-20(23)10-12-46-34)31(48-36(40,41)42)16-27(25)32(26)21(17-43)18-44/h1-16H
InChIKeyCYIOWPCWIBBDIT-UHFFFAOYSA-N
XLogP9.74
TPSA91.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.54
LogP ≤ 59.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3,6-di(isoquinolin-1-yl)-2,7-bis(trifluoromethoxy)fluoren-9-ylidene]propanedinitrile?
The IUPAC name of 2-[3,6-di(isoquinolin-1-yl)-2,7-bis(trifluoromethoxy)fluoren-9-ylidene]propanedinitrile (CID 146535364) is 2-[3,6-di(isoquinolin-1-yl)-2,7-bis(trifluoromethoxy)fluoren-9-ylidene]propanedinitrile.
What is the SMILES notation for 2-[3,6-di(isoquinolin-1-yl)-2,7-bis(trifluoromethoxy)fluoren-9-ylidene]propanedinitrile?
The canonical SMILES for 2-[3,6-di(isoquinolin-1-yl)-2,7-bis(trifluoromethoxy)fluoren-9-ylidene]propanedinitrile is N#CC(C#N)=C1c2cc(OC(F)(F)F)c(-c3nccc4ccccc34)cc2-c2cc(-c3nccc4ccccc34)c(OC(F)(F)F)cc21.
What is the InChIKey of 2-[3,6-di(isoquinolin-1-yl)-2,7-bis(trifluoromethoxy)fluoren-9-ylidene]propanedinitrile?
The InChIKey is CYIOWPCWIBBDIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H16F6N4O2/c37-35(38,39)47-30-15-26-24(13-28(30)33-22-7-3-1-5-19(22)9-11-45-33)25-14-29(34-23-8-4-2-6-20(23)10-12-46-34)31(48-36(40,41)42)16-27(25)32(26)21(17-43)18-44/h1-16H.
What are the key properties of 2-[3,6-di(isoquinolin-1-yl)-2,7-bis(trifluoromethoxy)fluoren-9-ylidene]propanedinitrile?
2-[3,6-di(isoquinolin-1-yl)-2,7-bis(trifluoromethoxy)fluoren-9-ylidene]propanedinitrile has a molecular weight of 650.54 g/mol, XLogP of 9.74, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,6-di(isoquinolin-1-yl)-2,7-bis(trifluoromethoxy)fluoren-9-ylidene]propanedinitrile is sourced from PubChem (CID 146535364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).