2-[1-(2,4,5,7-tetranitro-9H-fluoren-9-yl)fluoren-9-ylidene]propanedinitrile

C29H12N6O8 — CID 90708886

IUPAC2-[1-(2,4,5,7-tetranitro-9H-fluoren-9-yl)fluoren-9-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1c2ccccc2-c2cccc(C3c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4-c4c3cc([N+](=O)[O-])cc4[N+](=O)[O-])c21
InChIInChI=1S/C29H12N6O8/c30-12-14(13-31)25-18-5-2-1-4-17(18)19-6-3-7-20(27(19)25)26-21-8-15(32(36)37)10-23(34(40)41)28(21)29-22(26)9-16(33(38)39)11-24(29)35(42)43/h1-11,26H
InChIKeyIXJAJXRLMAXQFF-UHFFFAOYSA-N
MW572.45 g/mol
LogP6.31
Rot. Bonds5

About 2-[1-(2,4,5,7-tetranitro-9H-fluoren-9-yl)fluoren-9-ylidene]propanedinitrile

2-[1-(2,4,5,7-tetranitro-9H-fluoren-9-yl)fluoren-9-ylidene]propanedinitrile (PubChem CID 90708886) has the molecular formula C29H12N6O8 and a molecular weight of 572.45 g/mol. Its IUPAC name is 2-[1-(2,4,5,7-tetranitro-9H-fluoren-9-yl)fluoren-9-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[1-(2,4,5,7-tetranitro-9H-fluoren-9-yl)fluoren-9-ylidene]propanedinitrile
PubChem CID90708886
Molecular FormulaC29H12N6O8
Molecular Weight572.45 g/mol
Exact Mass572.07
IUPAC Name2-[1-(2,4,5,7-tetranitro-9H-fluoren-9-yl)fluoren-9-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1c2ccccc2-c2cccc(C3c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4-c4c3cc([N+](=O)[O-])cc4[N+](=O)[O-])c21
InChIInChI=1S/C29H12N6O8/c30-12-14(13-31)25-18-5-2-1-4-17(18)19-6-3-7-20(27(19)25)26-21-8-15(32(36)37)10-23(34(40)41)28(21)29-22(26)9-16(33(38)39)11-24(29)35(42)43/h1-11,26H
InChIKeyIXJAJXRLMAXQFF-UHFFFAOYSA-N
XLogP6.31
TPSA220.14 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.45
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

1,5-bis(2,4,6-trinitrophenyl)naphthalene
CID 102507077
9-methyl-2,4,5,7-tetranitro-9H-fluorene
CID 88919207
3,11,18-trinitropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene
CID 23660787
2-[(1-nitrofluoren-9-ylidene)methylidene]propanedinitrile
CID 87216084
9-(dicyanomethylidene)-N,N-diethyl-2,5,7-trinitrofluorene-4-carboxamide
CID 2775737
2,5,7-trinitro-9-(4-phenyl-1,3-dithiol-1-ium-2-yl)-9H-fluorene-4-carboxylic acid
CID 10699083
2-(5-nitro-2-oxo-1H-indol-3-ylidene)propanedinitrile
CID 3374314
5-phenyl-2-(2,4,7-trinitro-9H-fluoren-9-yl)-1,3-thiaselenol-1-ium
CID 10770198
1,3,7-trinitrofluoren-9-one
CID 3117442
2-(2,4-dinitrophenyl)acetonitrile
CID 5129344
2-(3-aminophenyl)acetonitrile;2-(3-nitrophenyl)acetonitrile
CID 158393114
9-(dicyanomethylidene)-2,5,7-trinitro-N-octadecylfluorene-4-carboxamide
CID 4121159

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,4,5,7-tetranitro-9H-fluoren-9-yl)fluoren-9-ylidene]propanedinitrile?
The IUPAC name of 2-[1-(2,4,5,7-tetranitro-9H-fluoren-9-yl)fluoren-9-ylidene]propanedinitrile (CID 90708886) is 2-[1-(2,4,5,7-tetranitro-9H-fluoren-9-yl)fluoren-9-ylidene]propanedinitrile.
What is the SMILES notation for 2-[1-(2,4,5,7-tetranitro-9H-fluoren-9-yl)fluoren-9-ylidene]propanedinitrile?
The canonical SMILES for 2-[1-(2,4,5,7-tetranitro-9H-fluoren-9-yl)fluoren-9-ylidene]propanedinitrile is N#CC(C#N)=C1c2ccccc2-c2cccc(C3c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4-c4c3cc([N+](=O)[O-])cc4[N+](=O)[O-])c21.
What is the InChIKey of 2-[1-(2,4,5,7-tetranitro-9H-fluoren-9-yl)fluoren-9-ylidene]propanedinitrile?
The InChIKey is IXJAJXRLMAXQFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H12N6O8/c30-12-14(13-31)25-18-5-2-1-4-17(18)19-6-3-7-20(27(19)25)26-21-8-15(32(36)37)10-23(34(40)41)28(21)29-22(26)9-16(33(38)39)11-24(29)35(42)43/h1-11,26H.
What are the key properties of 2-[1-(2,4,5,7-tetranitro-9H-fluoren-9-yl)fluoren-9-ylidene]propanedinitrile?
2-[1-(2,4,5,7-tetranitro-9H-fluoren-9-yl)fluoren-9-ylidene]propanedinitrile has a molecular weight of 572.45 g/mol, XLogP of 6.31, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,4,5,7-tetranitro-9H-fluoren-9-yl)fluoren-9-ylidene]propanedinitrile is sourced from PubChem (CID 90708886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).