3-(4-nitrophenyl)-2-[[3-(4-nitrophenyl)-1,8-naphthyridin-2-yl]sulfanyl]-1,8-naphthyridine

C28H16N6O4S — CID 134693588

IUPAC3-(4-nitrophenyl)-2-[[3-(4-nitrophenyl)-1,8-naphthyridin-2-yl]sulfanyl]-1,8-naphthyridine
SMILESO=[N+]([O-])c1ccc(-c2cc3cccnc3nc2Sc2nc3ncccc3cc2-c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C28H16N6O4S/c35-33(36)21-9-5-17(6-10-21)23-15-19-3-1-13-29-25(19)31-27(23)39-28-24(16-20-4-2-14-30-26(20)32-28)18-7-11-22(12-8-18)34(37)38/h1-16H
InChIKeyRXCLGPJOFPWCDM-UHFFFAOYSA-N
MW532.54 g/mol
LogP6.87
Rot. Bonds6

About 3-(4-nitrophenyl)-2-[[3-(4-nitrophenyl)-1,8-naphthyridin-2-yl]sulfanyl]-1,8-naphthyridine

3-(4-nitrophenyl)-2-[[3-(4-nitrophenyl)-1,8-naphthyridin-2-yl]sulfanyl]-1,8-naphthyridine (PubChem CID 134693588) has the molecular formula C28H16N6O4S and a molecular weight of 532.54 g/mol. Its IUPAC name is 3-(4-nitrophenyl)-2-[[3-(4-nitrophenyl)-1,8-naphthyridin-2-yl]sulfanyl]-1,8-naphthyridine.

Molecular Properties

Compound Name3-(4-nitrophenyl)-2-[[3-(4-nitrophenyl)-1,8-naphthyridin-2-yl]sulfanyl]-1,8-naphthyridine
PubChem CID134693588
Molecular FormulaC28H16N6O4S
Molecular Weight532.54 g/mol
Exact Mass532.10
IUPAC Name3-(4-nitrophenyl)-2-[[3-(4-nitrophenyl)-1,8-naphthyridin-2-yl]sulfanyl]-1,8-naphthyridine
SMILESO=[N+]([O-])c1ccc(-c2cc3cccnc3nc2Sc2nc3ncccc3cc2-c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C28H16N6O4S/c35-33(36)21-9-5-17(6-10-21)23-15-19-3-1-13-29-25(19)31-27(23)39-28-24(16-20-4-2-14-30-26(20)32-28)18-7-11-22(12-8-18)34(37)38/h1-16H
InChIKeyRXCLGPJOFPWCDM-UHFFFAOYSA-N
XLogP6.87
TPSA137.84 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.54
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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CID 15478309
2-ethoxy-3-nitro-1,8-naphthyridine
CID 12857736
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Frequently Asked Questions

What is the IUPAC name of 3-(4-nitrophenyl)-2-[[3-(4-nitrophenyl)-1,8-naphthyridin-2-yl]sulfanyl]-1,8-naphthyridine?
The IUPAC name of 3-(4-nitrophenyl)-2-[[3-(4-nitrophenyl)-1,8-naphthyridin-2-yl]sulfanyl]-1,8-naphthyridine (CID 134693588) is 3-(4-nitrophenyl)-2-[[3-(4-nitrophenyl)-1,8-naphthyridin-2-yl]sulfanyl]-1,8-naphthyridine.
What is the SMILES notation for 3-(4-nitrophenyl)-2-[[3-(4-nitrophenyl)-1,8-naphthyridin-2-yl]sulfanyl]-1,8-naphthyridine?
The canonical SMILES for 3-(4-nitrophenyl)-2-[[3-(4-nitrophenyl)-1,8-naphthyridin-2-yl]sulfanyl]-1,8-naphthyridine is O=[N+]([O-])c1ccc(-c2cc3cccnc3nc2Sc2nc3ncccc3cc2-c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 3-(4-nitrophenyl)-2-[[3-(4-nitrophenyl)-1,8-naphthyridin-2-yl]sulfanyl]-1,8-naphthyridine?
The InChIKey is RXCLGPJOFPWCDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16N6O4S/c35-33(36)21-9-5-17(6-10-21)23-15-19-3-1-13-29-25(19)31-27(23)39-28-24(16-20-4-2-14-30-26(20)32-28)18-7-11-22(12-8-18)34(37)38/h1-16H.
What are the key properties of 3-(4-nitrophenyl)-2-[[3-(4-nitrophenyl)-1,8-naphthyridin-2-yl]sulfanyl]-1,8-naphthyridine?
3-(4-nitrophenyl)-2-[[3-(4-nitrophenyl)-1,8-naphthyridin-2-yl]sulfanyl]-1,8-naphthyridine has a molecular weight of 532.54 g/mol, XLogP of 6.87, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitrophenyl)-2-[[3-(4-nitrophenyl)-1,8-naphthyridin-2-yl]sulfanyl]-1,8-naphthyridine is sourced from PubChem (CID 134693588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).