1,2,3,4,5-pentanitro-6-(2,3,4,5,6-pentanitrophenyl)benzene

C12N10O20 — CID 13070457

IUPAC1,2,3,4,5-pentanitro-6-(2,3,4,5,6-pentanitrophenyl)benzene
SMILESO=[N+]([O-])c1c(-c2c([N+](=O)[O-])c([N+](=O)[O-])c([N+](=O)[O-])c([N+](=O)[O-])c2[N+](=O)[O-])c([N+](=O)[O-])c([N+](=O)[O-])c([N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C12N10O20/c23-13(24)3-1(4(14(25)26)8(18(33)34)11(21(39)40)7(3)17(31)32)2-5(15(27)28)9(19(35)36)12(22(41)42)10(20(37)38)6(2)16(29)30
InChIKeyBOLMRKSMYRIFKC-UHFFFAOYSA-N
MW604.18 g/mol
LogP2.44
Rot. Bonds11

About 1,2,3,4,5-pentanitro-6-(2,3,4,5,6-pentanitrophenyl)benzene

1,2,3,4,5-pentanitro-6-(2,3,4,5,6-pentanitrophenyl)benzene (PubChem CID 13070457) has the molecular formula C12N10O20 and a molecular weight of 604.18 g/mol. Its IUPAC name is 1,2,3,4,5-pentanitro-6-(2,3,4,5,6-pentanitrophenyl)benzene.

Molecular Properties

Compound Name1,2,3,4,5-pentanitro-6-(2,3,4,5,6-pentanitrophenyl)benzene
PubChem CID13070457
Molecular FormulaC12N10O20
Molecular Weight604.18 g/mol
Exact Mass603.93
IUPAC Name1,2,3,4,5-pentanitro-6-(2,3,4,5,6-pentanitrophenyl)benzene
SMILESO=[N+]([O-])c1c(-c2c([N+](=O)[O-])c([N+](=O)[O-])c([N+](=O)[O-])c([N+](=O)[O-])c2[N+](=O)[O-])c([N+](=O)[O-])c([N+](=O)[O-])c([N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C12N10O20/c23-13(24)3-1(4(14(25)26)8(18(33)34)11(21(39)40)7(3)17(31)32)2-5(15(27)28)9(19(35)36)12(22(41)42)10(20(37)38)6(2)16(29)30
InChIKeyBOLMRKSMYRIFKC-UHFFFAOYSA-N
XLogP2.44
TPSA431.40 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.18
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

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Related Compounds

1,2,3,4-tetranitro-5-(2,3,4,5,6-pentanitrophenyl)-6-phenylbenzene
CID 22253780
1,2,3-trimethoxy-4,5,6-trinitrobenzene
CID 15386969
2,3,5,6-tetranitrobenzene-1,4-diamine
CID 14921108
1,5-dichloro-2,3,4-trinitrobenzene
CID 172863590
3-nitro-6-(2,3,4,5,6-pentanitrophenyl)benzene-1,2-diamine
CID 57376603
1,4-dimethyl-2,3-dinitrobenzene
CID 3916406
CID 89322153
CID 89322153
3,5-dimethoxy-2,4,6-trinitrophenol
CID 87251966
2-methoxy-4-(3-methoxy-2,4,6-trinitrophenyl)-1,3,5-trinitrobenzene
CID 14927168
5-methoxy-3-methyl-4-nitro-1,2-oxazole
CID 12794616
1,3-difluoro-5-methoxy-2,4,6-trinitrobenzene
CID 156781036
1,2,4,5-tetrafluoro-3-methoxy-6-nitrobenzene
CID 4261372

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5-pentanitro-6-(2,3,4,5,6-pentanitrophenyl)benzene?
The IUPAC name of 1,2,3,4,5-pentanitro-6-(2,3,4,5,6-pentanitrophenyl)benzene (CID 13070457) is 1,2,3,4,5-pentanitro-6-(2,3,4,5,6-pentanitrophenyl)benzene.
What is the SMILES notation for 1,2,3,4,5-pentanitro-6-(2,3,4,5,6-pentanitrophenyl)benzene?
The canonical SMILES for 1,2,3,4,5-pentanitro-6-(2,3,4,5,6-pentanitrophenyl)benzene is O=[N+]([O-])c1c(-c2c([N+](=O)[O-])c([N+](=O)[O-])c([N+](=O)[O-])c([N+](=O)[O-])c2[N+](=O)[O-])c([N+](=O)[O-])c([N+](=O)[O-])c([N+](=O)[O-])c1[N+](=O)[O-].
What is the InChIKey of 1,2,3,4,5-pentanitro-6-(2,3,4,5,6-pentanitrophenyl)benzene?
The InChIKey is BOLMRKSMYRIFKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12N10O20/c23-13(24)3-1(4(14(25)26)8(18(33)34)11(21(39)40)7(3)17(31)32)2-5(15(27)28)9(19(35)36)12(22(41)42)10(20(37)38)6(2)16(29)30.
What are the key properties of 1,2,3,4,5-pentanitro-6-(2,3,4,5,6-pentanitrophenyl)benzene?
1,2,3,4,5-pentanitro-6-(2,3,4,5,6-pentanitrophenyl)benzene has a molecular weight of 604.18 g/mol, XLogP of 2.44, 11 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5-pentanitro-6-(2,3,4,5,6-pentanitrophenyl)benzene is sourced from PubChem (CID 13070457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).