13-naphthalen-2-yl-4,5-dithiophen-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

C34H17N3O3S2 — CID 71113732

IUPAC13-naphthalen-2-yl-4,5-dithiophen-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
SMILESO=C1c2ccc3c(=O)n4c(-c5cccs5)c(-c5cccs5)nc4c4ccc(c2c34)C(=O)N1c1ccc2ccccc2c1
InChIInChI=1S/C34H17N3O3S2/c38-32-23-12-11-21-27-22(34(40)37-30(26-8-4-16-42-26)29(35-31(21)37)25-7-3-15-41-25)13-14-24(28(23)27)33(39)36(32)20-10-9-18-5-1-2-6-19(18)17-20/h1-17H
InChIKeyIUZZCLQGULPTOX-UHFFFAOYSA-N
MW579.66 g/mol
LogP7.85
Rot. Bonds3

About 13-naphthalen-2-yl-4,5-dithiophen-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

13-naphthalen-2-yl-4,5-dithiophen-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 (PubChem CID 71113732) has the molecular formula C34H17N3O3S2 and a molecular weight of 579.66 g/mol. Its IUPAC name is 13-naphthalen-2-yl-4,5-dithiophen-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.

Molecular Properties

Compound Name13-naphthalen-2-yl-4,5-dithiophen-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
PubChem CID71113732
Molecular FormulaC34H17N3O3S2
Molecular Weight579.66 g/mol
Exact Mass579.07
IUPAC Name13-naphthalen-2-yl-4,5-dithiophen-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
SMILESO=C1c2ccc3c(=O)n4c(-c5cccs5)c(-c5cccs5)nc4c4ccc(c2c34)C(=O)N1c1ccc2ccccc2c1
InChIInChI=1S/C34H17N3O3S2/c38-32-23-12-11-21-27-22(34(40)37-30(26-8-4-16-42-26)29(35-31(21)37)25-7-3-15-41-25)13-14-24(28(23)27)33(39)36(32)20-10-9-18-5-1-2-6-19(18)17-20/h1-17H
InChIKeyIUZZCLQGULPTOX-UHFFFAOYSA-N
XLogP7.85
TPSA71.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.66
LogP ≤ 57.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 13-naphthalen-2-yl-4,5-dithiophen-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?
The IUPAC name of 13-naphthalen-2-yl-4,5-dithiophen-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 71113732) is 13-naphthalen-2-yl-4,5-dithiophen-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.
What is the SMILES notation for 13-naphthalen-2-yl-4,5-dithiophen-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?
The canonical SMILES for 13-naphthalen-2-yl-4,5-dithiophen-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 is O=C1c2ccc3c(=O)n4c(-c5cccs5)c(-c5cccs5)nc4c4ccc(c2c34)C(=O)N1c1ccc2ccccc2c1.
What is the InChIKey of 13-naphthalen-2-yl-4,5-dithiophen-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?
The InChIKey is IUZZCLQGULPTOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H17N3O3S2/c38-32-23-12-11-21-27-22(34(40)37-30(26-8-4-16-42-26)29(35-31(21)37)25-7-3-15-41-25)13-14-24(28(23)27)33(39)36(32)20-10-9-18-5-1-2-6-19(18)17-20/h1-17H.
What are the key properties of 13-naphthalen-2-yl-4,5-dithiophen-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?
13-naphthalen-2-yl-4,5-dithiophen-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 has a molecular weight of 579.66 g/mol, XLogP of 7.85, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 13-naphthalen-2-yl-4,5-dithiophen-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 is sourced from PubChem (CID 71113732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).