2-ethyl-3,5,7-trinitro-N-(2-propan-2-ylphenyl)fluoren-9-imine

C24H20N4O6 — CID 54489624

IUPAC2-ethyl-3,5,7-trinitro-N-(2-propan-2-ylphenyl)fluoren-9-imine
SMILESCCc1cc2c(cc1[N+](=O)[O-])-c1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])/C2=N/c1ccccc1C(C)C
InChIInChI=1S/C24H20N4O6/c1-4-14-9-18-17(12-21(14)27(31)32)23-19(10-15(26(29)30)11-22(23)28(33)34)24(18)25-20-8-6-5-7-16(20)13(2)3/h5-13H,4H2,1-3H3/b25-24+
InChIKeyXUULYXOKVCUTIZ-OCOZRVBESA-N
MW460.45 g/mol
LogP6.25
Rot. Bonds6

About 2-ethyl-3,5,7-trinitro-N-(2-propan-2-ylphenyl)fluoren-9-imine

2-ethyl-3,5,7-trinitro-N-(2-propan-2-ylphenyl)fluoren-9-imine (PubChem CID 54489624) has the molecular formula C24H20N4O6 and a molecular weight of 460.45 g/mol. Its IUPAC name is 2-ethyl-3,5,7-trinitro-N-(2-propan-2-ylphenyl)fluoren-9-imine.

Molecular Properties

Compound Name2-ethyl-3,5,7-trinitro-N-(2-propan-2-ylphenyl)fluoren-9-imine
PubChem CID54489624
Molecular FormulaC24H20N4O6
Molecular Weight460.45 g/mol
Exact Mass460.14
IUPAC Name2-ethyl-3,5,7-trinitro-N-(2-propan-2-ylphenyl)fluoren-9-imine
SMILESCCc1cc2c(cc1[N+](=O)[O-])-c1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])/C2=N/c1ccccc1C(C)C
InChIInChI=1S/C24H20N4O6/c1-4-14-9-18-17(12-21(14)27(31)32)23-19(10-15(26(29)30)11-22(23)28(33)34)24(18)25-20-8-6-5-7-16(20)13(2)3/h5-13H,4H2,1-3H3/b25-24+
InChIKeyXUULYXOKVCUTIZ-OCOZRVBESA-N
XLogP6.25
TPSA141.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.45
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

N-(2-ethylphenyl)-2,4,7-trinitrofluoren-9-imine
CID 10047609
N-(2-methoxyphenyl)-2,4,5,7-tetranitrofluoren-9-imine
CID 59920571
N-(2,6-dimethylphenyl)-7-methyl-2,4-dinitrofluoren-9-imine
CID 59944953
2-methyl-4,5,7-trinitro-N-(2-phenoxyphenyl)fluoren-9-imine
CID 59944936
(2R)-2-[(E)-(2,4,7-trinitrofluoren-9-ylidene)amino]oxypropanoic acid
CID 98538931
(3R)-3-[(2,4,5,7-tetranitrofluoren-9-ylidene)amino]oxybutan-2-one
CID 89366286
2,4,7-trinitro-N-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]fluoren-9-imine
CID 22899739
3-[(7-methyl-2,4-dinitrofluoren-9-ylidene)amino]benzonitrile
CID 59944968
2-nitro-N-(2-propan-2-ylphenyl)fluoren-1-imine
CID 139668082
(9Z)-9-hydroxyimino-2,5,7-trinitro-N-(1-phenylethyl)fluorene-4-carboxamide
CID 6051228
4-nitro-2-phenyl-1-propan-2-ylbenzene
CID 71283713
1,5-bis(2,4,6-trinitrophenyl)naphthalene
CID 102507077

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3,5,7-trinitro-N-(2-propan-2-ylphenyl)fluoren-9-imine?
The IUPAC name of 2-ethyl-3,5,7-trinitro-N-(2-propan-2-ylphenyl)fluoren-9-imine (CID 54489624) is 2-ethyl-3,5,7-trinitro-N-(2-propan-2-ylphenyl)fluoren-9-imine.
What is the SMILES notation for 2-ethyl-3,5,7-trinitro-N-(2-propan-2-ylphenyl)fluoren-9-imine?
The canonical SMILES for 2-ethyl-3,5,7-trinitro-N-(2-propan-2-ylphenyl)fluoren-9-imine is CCc1cc2c(cc1[N+](=O)[O-])-c1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])/C2=N/c1ccccc1C(C)C.
What is the InChIKey of 2-ethyl-3,5,7-trinitro-N-(2-propan-2-ylphenyl)fluoren-9-imine?
The InChIKey is XUULYXOKVCUTIZ-OCOZRVBESA-N. The full InChI is InChI=1S/C24H20N4O6/c1-4-14-9-18-17(12-21(14)27(31)32)23-19(10-15(26(29)30)11-22(23)28(33)34)24(18)25-20-8-6-5-7-16(20)13(2)3/h5-13H,4H2,1-3H3/b25-24+.
What are the key properties of 2-ethyl-3,5,7-trinitro-N-(2-propan-2-ylphenyl)fluoren-9-imine?
2-ethyl-3,5,7-trinitro-N-(2-propan-2-ylphenyl)fluoren-9-imine has a molecular weight of 460.45 g/mol, XLogP of 6.25, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3,5,7-trinitro-N-(2-propan-2-ylphenyl)fluoren-9-imine is sourced from PubChem (CID 54489624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).