17-naphthalen-1-yl-6,7-dinitro-3,5,8,10,17-pentazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-11,16,18-trione

C28H11N7O7 — CID 89286100

IUPAC17-naphthalen-1-yl-6,7-dinitro-3,5,8,10,17-pentazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-11,16,18-trione
SMILESO=C1c2ccc3c(=O)n4c5nc([N+](=O)[O-])c([N+](=O)[O-])nc5nc4c4ccc(c2c34)C(=O)N1c1cccc2ccccc12
InChIInChI=1S/C28H11N7O7/c36-26-16-9-8-14-19-15(28(38)33-22(14)29-21-23(33)31-25(35(41)42)24(30-21)34(39)40)10-11-17(20(16)19)27(37)32(26)18-7-3-5-12-4-1-2-6-13(12)18/h1-11H
InChIKeyBOCUJXZMOMLHCY-UHFFFAOYSA-N
MW557.44 g/mol
LogP4.15
Rot. Bonds3

About 17-naphthalen-1-yl-6,7-dinitro-3,5,8,10,17-pentazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-11,16,18-trione

17-naphthalen-1-yl-6,7-dinitro-3,5,8,10,17-pentazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-11,16,18-trione (PubChem CID 89286100) has the molecular formula C28H11N7O7 and a molecular weight of 557.44 g/mol. Its IUPAC name is 17-naphthalen-1-yl-6,7-dinitro-3,5,8,10,17-pentazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-11,16,18-trione.

Molecular Properties

Compound Name17-naphthalen-1-yl-6,7-dinitro-3,5,8,10,17-pentazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-11,16,18-trione
PubChem CID89286100
Molecular FormulaC28H11N7O7
Molecular Weight557.44 g/mol
Exact Mass557.07
IUPAC Name17-naphthalen-1-yl-6,7-dinitro-3,5,8,10,17-pentazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-11,16,18-trione
SMILESO=C1c2ccc3c(=O)n4c5nc([N+](=O)[O-])c([N+](=O)[O-])nc5nc4c4ccc(c2c34)C(=O)N1c1cccc2ccccc12
InChIInChI=1S/C28H11N7O7/c36-26-16-9-8-14-19-15(28(38)33-22(14)29-21-23(33)31-25(35(41)42)24(30-21)34(39)40)10-11-17(20(16)19)27(37)32(26)18-7-3-5-12-4-1-2-6-13(12)18/h1-11H
InChIKeyBOCUJXZMOMLHCY-UHFFFAOYSA-N
XLogP4.15
TPSA183.81 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.44
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 17-naphthalen-1-yl-6,7-dinitro-3,5,8,10,17-pentazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-11,16,18-trione with MolForge

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Related Compounds

17-naphthalen-1-yl-6-nitro-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-11,16,18-trione
CID 58301289
6,13-dinaphthalen-1-yl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 101065257
21-pyridin-2-yl-3,5,12,14,21-pentazaheptacyclo[17.6.2.02,14.04,13.06,11.016,26.023,27]heptacosa-1(26),2,4,6,8,10,12,16,18,23(27),24-undecaene-15,20,22-trione
CID 71114107
11,16,18-trioxo-17-phenyl-3,5,8,10,17-pentazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-6,7-dicarbonitrile
CID 71113739
6,7-dinitro-17-phenyl-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-11,16,18-trione
CID 89286189
6-chloro-2-naphthalen-1-ylbenzo[de]isoquinoline-1,3-dione
CID 1016063
17-thiophen-2-yl-3,5,8,10,17-pentazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-11,16,18-trione
CID 71113741
2-(2-hydroxyphenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 898212
5,8-diphenyl-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12,14,16(20),17-nonaen-11-one
CID 71113635
4,5,13-tripyridin-2-yl-3,6,13-triazapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2,4,8,10,15(19),16-heptaene-7,12,14-trione
CID 71113731
2-naphthalen-1-yl-6-(N-phenylanilino)benzo[de]isoquinoline-1,3-dione
CID 102164301
15,17-dinitro-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one
CID 625090

Frequently Asked Questions

What is the IUPAC name of 17-naphthalen-1-yl-6,7-dinitro-3,5,8,10,17-pentazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-11,16,18-trione?
The IUPAC name of 17-naphthalen-1-yl-6,7-dinitro-3,5,8,10,17-pentazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-11,16,18-trione (CID 89286100) is 17-naphthalen-1-yl-6,7-dinitro-3,5,8,10,17-pentazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-11,16,18-trione.
What is the SMILES notation for 17-naphthalen-1-yl-6,7-dinitro-3,5,8,10,17-pentazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-11,16,18-trione?
The canonical SMILES for 17-naphthalen-1-yl-6,7-dinitro-3,5,8,10,17-pentazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-11,16,18-trione is O=C1c2ccc3c(=O)n4c5nc([N+](=O)[O-])c([N+](=O)[O-])nc5nc4c4ccc(c2c34)C(=O)N1c1cccc2ccccc12.
What is the InChIKey of 17-naphthalen-1-yl-6,7-dinitro-3,5,8,10,17-pentazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-11,16,18-trione?
The InChIKey is BOCUJXZMOMLHCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H11N7O7/c36-26-16-9-8-14-19-15(28(38)33-22(14)29-21-23(33)31-25(35(41)42)24(30-21)34(39)40)10-11-17(20(16)19)27(37)32(26)18-7-3-5-12-4-1-2-6-13(12)18/h1-11H.
What are the key properties of 17-naphthalen-1-yl-6,7-dinitro-3,5,8,10,17-pentazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-11,16,18-trione?
17-naphthalen-1-yl-6,7-dinitro-3,5,8,10,17-pentazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-11,16,18-trione has a molecular weight of 557.44 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 17-naphthalen-1-yl-6,7-dinitro-3,5,8,10,17-pentazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-11,16,18-trione is sourced from PubChem (CID 89286100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).