9-[(4-bromophenyl)methylidene]-2,4,5,7-tetranitrofluorene

C20H9BrN4O8 — CID 2775540

IUPAC9-[(4-bromophenyl)methylidene]-2,4,5,7-tetranitrofluorene
SMILESO=[N+]([O-])c1cc2c(c([N+](=O)[O-])c1)-c1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])C2=Cc1ccc(Br)cc1
InChIInChI=1S/C20H9BrN4O8/c21-11-3-1-10(2-4-11)5-14-15-6-12(22(26)27)8-17(24(30)31)19(15)20-16(14)7-13(23(28)29)9-18(20)25(32)33/h1-9H
InChIKeyHBPWIUKYCWZADM-UHFFFAOYSA-N
MW513.22 g/mol
LogP5.65
Rot. Bonds5

About 9-[(4-bromophenyl)methylidene]-2,4,5,7-tetranitrofluorene

9-[(4-bromophenyl)methylidene]-2,4,5,7-tetranitrofluorene (PubChem CID 2775540) has the molecular formula C20H9BrN4O8 and a molecular weight of 513.22 g/mol. Its IUPAC name is 9-[(4-bromophenyl)methylidene]-2,4,5,7-tetranitrofluorene.

Molecular Properties

Compound Name9-[(4-bromophenyl)methylidene]-2,4,5,7-tetranitrofluorene
PubChem CID2775540
Molecular FormulaC20H9BrN4O8
Molecular Weight513.22 g/mol
Exact Mass511.96
IUPAC Name9-[(4-bromophenyl)methylidene]-2,4,5,7-tetranitrofluorene
SMILESO=[N+]([O-])c1cc2c(c([N+](=O)[O-])c1)-c1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])C2=Cc1ccc(Br)cc1
InChIInChI=1S/C20H9BrN4O8/c21-11-3-1-10(2-4-11)5-14-15-6-12(22(26)27)8-17(24(30)31)19(15)20-16(14)7-13(23(28)29)9-18(20)25(32)33/h1-9H
InChIKeyHBPWIUKYCWZADM-UHFFFAOYSA-N
XLogP5.65
TPSA172.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.22
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

9-[(4-methoxyphenyl)methylidene]-2,4,5,7-tetranitrofluorene
CID 2775527
(9E)-9-[(4-chlorophenyl)methylidene]-2,4,7-trinitrofluorene
CID 5285985
9-[(4-methoxyphenyl)methylidene]-2,5,7-trinitrofluorene-4-carboxylic acid
CID 3114970
1,5-bis(2,4,6-trinitrophenyl)naphthalene
CID 102507077
2-[(E)-(2,4,7-trinitrofluoren-9-ylidene)methyl]furan
CID 6510728
9-(cyclopenta-2,4-dien-1-ylmethylidene)-2,4,5,7-tetranitrofluorene;cyclopentane;iron
CID 11985029
N-[(4-bromophenyl)methylideneamino]-2,4-dinitroaniline
CID 632518
1,3,7-trinitrofluoren-9-one
CID 3117442
CID 10908090
CID 10908090
4-[(4-bromophenyl)methylidene]-2-(2-nitrophenyl)-1,3-oxazol-5-one
CID 1326352
1-bromo-4-nitrobenzene;ethane
CID 91498714
(4-formylphenyl) 2,5,7-trinitro-9-oxofluorene-4-carboxylate
CID 101368303

Frequently Asked Questions

What is the IUPAC name of 9-[(4-bromophenyl)methylidene]-2,4,5,7-tetranitrofluorene?
The IUPAC name of 9-[(4-bromophenyl)methylidene]-2,4,5,7-tetranitrofluorene (CID 2775540) is 9-[(4-bromophenyl)methylidene]-2,4,5,7-tetranitrofluorene.
What is the SMILES notation for 9-[(4-bromophenyl)methylidene]-2,4,5,7-tetranitrofluorene?
The canonical SMILES for 9-[(4-bromophenyl)methylidene]-2,4,5,7-tetranitrofluorene is O=[N+]([O-])c1cc2c(c([N+](=O)[O-])c1)-c1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])C2=Cc1ccc(Br)cc1.
What is the InChIKey of 9-[(4-bromophenyl)methylidene]-2,4,5,7-tetranitrofluorene?
The InChIKey is HBPWIUKYCWZADM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H9BrN4O8/c21-11-3-1-10(2-4-11)5-14-15-6-12(22(26)27)8-17(24(30)31)19(15)20-16(14)7-13(23(28)29)9-18(20)25(32)33/h1-9H.
What are the key properties of 9-[(4-bromophenyl)methylidene]-2,4,5,7-tetranitrofluorene?
9-[(4-bromophenyl)methylidene]-2,4,5,7-tetranitrofluorene has a molecular weight of 513.22 g/mol, XLogP of 5.65, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(4-bromophenyl)methylidene]-2,4,5,7-tetranitrofluorene is sourced from PubChem (CID 2775540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).