1,5-bis(2,4,6-trinitrophenyl)naphthalene

C22H10N6O12 — CID 102507077

IUPAC1,5-bis(2,4,6-trinitrophenyl)naphthalene
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(-c2cccc3c(-c4c([N+](=O)[O-])cc([N+](=O)[O-])cc4[N+](=O)[O-])cccc23)c([N+](=O)[O-])c1
InChIInChI=1S/C22H10N6O12/c29-23(30)11-7-17(25(33)34)21(18(8-11)26(35)36)15-5-1-3-13-14(15)4-2-6-16(13)22-19(27(37)38)9-12(24(31)32)10-20(22)28(39)40/h1-10H
InChIKeyDLUHVCHMQSIWJC-UHFFFAOYSA-N
MW550.35 g/mol
LogP5.62
Rot. Bonds8

About 1,5-bis(2,4,6-trinitrophenyl)naphthalene

1,5-bis(2,4,6-trinitrophenyl)naphthalene (PubChem CID 102507077) has the molecular formula C22H10N6O12 and a molecular weight of 550.35 g/mol. Its IUPAC name is 1,5-bis(2,4,6-trinitrophenyl)naphthalene.

Molecular Properties

Compound Name1,5-bis(2,4,6-trinitrophenyl)naphthalene
PubChem CID102507077
Molecular FormulaC22H10N6O12
Molecular Weight550.35 g/mol
Exact Mass550.04
IUPAC Name1,5-bis(2,4,6-trinitrophenyl)naphthalene
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(-c2cccc3c(-c4c([N+](=O)[O-])cc([N+](=O)[O-])cc4[N+](=O)[O-])cccc23)c([N+](=O)[O-])c1
InChIInChI=1S/C22H10N6O12/c29-23(30)11-7-17(25(33)34)21(18(8-11)26(35)36)15-5-1-3-13-14(15)4-2-6-16(13)22-19(27(37)38)9-12(24(31)32)10-20(22)28(39)40/h1-10H
InChIKeyDLUHVCHMQSIWJC-UHFFFAOYSA-N
XLogP5.62
TPSA258.84 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500550.35
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 1,5-bis(2,4,6-trinitrophenyl)naphthalene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-methylphenyl)-1,3,5-trinitrobenzene
CID 22342000
1,2-diphenyl-1-[2-(2,4,6-trinitrophenyl)phenyl]hydrazine
CID 54248221
1,3,7-trinitrofluoren-9-one
CID 3117442
benzene;2-chloro-1,3,5-trinitrobenzene
CID 160949015
9-[(4-bromophenyl)methylidene]-2,4,5,7-tetranitrofluorene
CID 2775540
1,3,7-trinitrodibenzothiophene 5-oxide
CID 139879502
copper;2,4,7-trinitro-9H-fluorene
CID 174761143
2-methyl-1,3,5-trinitrobenzene
CID 87172748
1,5,9-trinitrotriphenylene
CID 86227277
calcium bis(2,4,6-trinitrophenolate)
CID 517024
strontium bis(2,4,6-trinitrophenolate)
CID 90471623
9-methyl-2,4,5,7-tetranitro-9H-fluorene
CID 88919207

Frequently Asked Questions

What is the IUPAC name of 1,5-bis(2,4,6-trinitrophenyl)naphthalene?
The IUPAC name of 1,5-bis(2,4,6-trinitrophenyl)naphthalene (CID 102507077) is 1,5-bis(2,4,6-trinitrophenyl)naphthalene.
What is the SMILES notation for 1,5-bis(2,4,6-trinitrophenyl)naphthalene?
The canonical SMILES for 1,5-bis(2,4,6-trinitrophenyl)naphthalene is O=[N+]([O-])c1cc([N+](=O)[O-])c(-c2cccc3c(-c4c([N+](=O)[O-])cc([N+](=O)[O-])cc4[N+](=O)[O-])cccc23)c([N+](=O)[O-])c1.
What is the InChIKey of 1,5-bis(2,4,6-trinitrophenyl)naphthalene?
The InChIKey is DLUHVCHMQSIWJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H10N6O12/c29-23(30)11-7-17(25(33)34)21(18(8-11)26(35)36)15-5-1-3-13-14(15)4-2-6-16(13)22-19(27(37)38)9-12(24(31)32)10-20(22)28(39)40/h1-10H.
What are the key properties of 1,5-bis(2,4,6-trinitrophenyl)naphthalene?
1,5-bis(2,4,6-trinitrophenyl)naphthalene has a molecular weight of 550.35 g/mol, XLogP of 5.62, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis(2,4,6-trinitrophenyl)naphthalene is sourced from PubChem (CID 102507077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).