1,2,3,4-tetranitro-5-(2,3,4,5,6-pentanitrophenyl)-6-phenylbenzene

C18H5N9O18 — CID 22253780

IUPAC1,2,3,4-tetranitro-5-(2,3,4,5,6-pentanitrophenyl)-6-phenylbenzene
SMILESO=[N+]([O-])c1c(-c2ccccc2)c(-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-])c1[N+](=O)[O-]
InChIInChI=1S/C18H5N9O18/c28-19(29)10-7(6-4-2-1-3-5-6)8(11(20(30)31)15(24(38)39)14(10)23(36)37)9-12(21(32)33)16(25(40)41)18(27(44)45)17(26(42)43)13(9)22(34)35/h1-5H
InChIKeyLOWWCCYTZIZYDK-UHFFFAOYSA-N
MW635.28 g/mol
LogP4.19
Rot. Bonds11

About 1,2,3,4-tetranitro-5-(2,3,4,5,6-pentanitrophenyl)-6-phenylbenzene

1,2,3,4-tetranitro-5-(2,3,4,5,6-pentanitrophenyl)-6-phenylbenzene (PubChem CID 22253780) has the molecular formula C18H5N9O18 and a molecular weight of 635.28 g/mol. Its IUPAC name is 1,2,3,4-tetranitro-5-(2,3,4,5,6-pentanitrophenyl)-6-phenylbenzene.

Molecular Properties

Compound Name1,2,3,4-tetranitro-5-(2,3,4,5,6-pentanitrophenyl)-6-phenylbenzene
PubChem CID22253780
Molecular FormulaC18H5N9O18
Molecular Weight635.28 g/mol
Exact Mass634.98
IUPAC Name1,2,3,4-tetranitro-5-(2,3,4,5,6-pentanitrophenyl)-6-phenylbenzene
SMILESO=[N+]([O-])c1c(-c2ccccc2)c(-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-])c1[N+](=O)[O-]
InChIInChI=1S/C18H5N9O18/c28-19(29)10-7(6-4-2-1-3-5-6)8(11(20(30)31)15(24(38)39)14(10)23(36)37)9-12(21(32)33)16(25(40)41)18(27(44)45)17(26(42)43)13(9)22(34)35/h1-5H
InChIKeyLOWWCCYTZIZYDK-UHFFFAOYSA-N
XLogP4.19
TPSA388.26 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.28
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

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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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4-tetranitro-5-(2,3,4,5,6-pentanitrophenyl)-6-phenylbenzene?
The IUPAC name of 1,2,3,4-tetranitro-5-(2,3,4,5,6-pentanitrophenyl)-6-phenylbenzene (CID 22253780) is 1,2,3,4-tetranitro-5-(2,3,4,5,6-pentanitrophenyl)-6-phenylbenzene.
What is the SMILES notation for 1,2,3,4-tetranitro-5-(2,3,4,5,6-pentanitrophenyl)-6-phenylbenzene?
The canonical SMILES for 1,2,3,4-tetranitro-5-(2,3,4,5,6-pentanitrophenyl)-6-phenylbenzene is O=[N+]([O-])c1c(-c2ccccc2)c(-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-])c1[N+](=O)[O-].
What is the InChIKey of 1,2,3,4-tetranitro-5-(2,3,4,5,6-pentanitrophenyl)-6-phenylbenzene?
The InChIKey is LOWWCCYTZIZYDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H5N9O18/c28-19(29)10-7(6-4-2-1-3-5-6)8(11(20(30)31)15(24(38)39)14(10)23(36)37)9-12(21(32)33)16(25(40)41)18(27(44)45)17(26(42)43)13(9)22(34)35/h1-5H.
What are the key properties of 1,2,3,4-tetranitro-5-(2,3,4,5,6-pentanitrophenyl)-6-phenylbenzene?
1,2,3,4-tetranitro-5-(2,3,4,5,6-pentanitrophenyl)-6-phenylbenzene has a molecular weight of 635.28 g/mol, XLogP of 4.19, 11 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4-tetranitro-5-(2,3,4,5,6-pentanitrophenyl)-6-phenylbenzene is sourced from PubChem (CID 22253780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).