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

C30H14N4O5 — CID 58301289

IUPAC17-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
SMILESO=C1c2ccc3c(=O)n4c5ccc([N+](=O)[O-])cc5nc4c4ccc(c2c34)C(=O)N1c1cccc2ccccc12
InChIInChI=1S/C30H14N4O5/c35-28-19-11-12-21-26-20(29(36)33(30(21)37)23-7-3-5-15-4-1-2-6-17(15)23)10-9-18(25(19)26)27-31-22-14-16(34(38)39)8-13-24(22)32(27)28/h1-14H
InChIKeyRDBMHMMEBHZHTM-UHFFFAOYSA-N
MW510.47 g/mol
LogP5.45
Rot. Bonds2

About 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

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 (PubChem CID 58301289) has the molecular formula C30H14N4O5 and a molecular weight of 510.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name17-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
PubChem CID58301289
Molecular FormulaC30H14N4O5
Molecular Weight510.47 g/mol
Exact Mass510.10
IUPAC Name17-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
SMILESO=C1c2ccc3c(=O)n4c5ccc([N+](=O)[O-])cc5nc4c4ccc(c2c34)C(=O)N1c1cccc2ccccc12
InChIInChI=1S/C30H14N4O5/c35-28-19-11-12-21-26-20(29(36)33(30(21)37)23-7-3-5-15-4-1-2-6-17(15)23)10-9-18(25(19)26)27-31-22-14-16(34(38)39)8-13-24(22)32(27)28/h1-14H
InChIKeyRDBMHMMEBHZHTM-UHFFFAOYSA-N
XLogP5.45
TPSA114.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.47
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1c2ccc3c(=O)n4c5ccc([N+](=O)[O-])cc5nc4c4ccc(c2c34)C(=O)N1c1cccc2ccccc12.
What is the InChIKey of 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?
The InChIKey is RDBMHMMEBHZHTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H14N4O5/c35-28-19-11-12-21-26-20(29(36)33(30(21)37)23-7-3-5-15-4-1-2-6-17(15)23)10-9-18(25(19)26)27-31-22-14-16(34(38)39)8-13-24(22)32(27)28/h1-14H.
What are the key properties of 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?
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 has a molecular weight of 510.47 g/mol, XLogP of 5.45, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58301289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).