1-naphthalen-1-yl-2,5-bis(2-nitrophenyl)pyrrole

C26H17N3O4 — CID 141232861

IUPAC1-naphthalen-1-yl-2,5-bis(2-nitrophenyl)pyrrole
SMILESO=[N+]([O-])c1ccccc1-c1ccc(-c2ccccc2[N+](=O)[O-])n1-c1cccc2ccccc12
InChIInChI=1S/C26H17N3O4/c30-28(31)25-13-5-3-11-20(25)23-16-17-24(21-12-4-6-14-26(21)29(32)33)27(23)22-15-7-9-18-8-1-2-10-19(18)22/h1-17H
InChIKeyJFSHVIMZGKSISZ-UHFFFAOYSA-N
MW435.44 g/mol
LogP6.78
Rot. Bonds5

About 1-naphthalen-1-yl-2,5-bis(2-nitrophenyl)pyrrole

1-naphthalen-1-yl-2,5-bis(2-nitrophenyl)pyrrole (PubChem CID 141232861) has the molecular formula C26H17N3O4 and a molecular weight of 435.44 g/mol. Its IUPAC name is 1-naphthalen-1-yl-2,5-bis(2-nitrophenyl)pyrrole.

Molecular Properties

Compound Name1-naphthalen-1-yl-2,5-bis(2-nitrophenyl)pyrrole
PubChem CID141232861
Molecular FormulaC26H17N3O4
Molecular Weight435.44 g/mol
Exact Mass435.12
IUPAC Name1-naphthalen-1-yl-2,5-bis(2-nitrophenyl)pyrrole
SMILESO=[N+]([O-])c1ccccc1-c1ccc(-c2ccccc2[N+](=O)[O-])n1-c1cccc2ccccc12
InChIInChI=1S/C26H17N3O4/c30-28(31)25-13-5-3-11-20(25)23-16-17-24(21-12-4-6-14-26(21)29(32)33)27(23)22-15-7-9-18-8-1-2-10-19(18)22/h1-17H
InChIKeyJFSHVIMZGKSISZ-UHFFFAOYSA-N
XLogP6.78
TPSA91.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.44
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

1-nitronaphthalene;hydrate
CID 174470741
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CID 154597914
9-(3-naphthalen-1-yl-4-nitrophenyl)carbazole
CID 121299787
1-benzyl-2,5-bis(2-nitrophenyl)pyrrole
CID 141232872
2-(2-nitrophenyl)naphthalene-1-carbaldehyde
CID 10778882
formonitrile;1-nitronaphthalene
CID 174387830
2-(2-nitrophenyl)naphthalen-1-amine
CID 91493820
azanylidyneazanium;1-nitronaphthalene;chloride
CID 23454944
1,1'-biphenyl;1-nitronaphthalene
CID 174805071
4-nitrophenanthrene
CID 139058403
4-(8-nitronaphthalen-1-yl)-9-phenylcarbazole
CID 142725520
3-naphthalen-1-yl-4-nitrophenol
CID 57178069

Frequently Asked Questions

What is the IUPAC name of 1-naphthalen-1-yl-2,5-bis(2-nitrophenyl)pyrrole?
The IUPAC name of 1-naphthalen-1-yl-2,5-bis(2-nitrophenyl)pyrrole (CID 141232861) is 1-naphthalen-1-yl-2,5-bis(2-nitrophenyl)pyrrole.
What is the SMILES notation for 1-naphthalen-1-yl-2,5-bis(2-nitrophenyl)pyrrole?
The canonical SMILES for 1-naphthalen-1-yl-2,5-bis(2-nitrophenyl)pyrrole is O=[N+]([O-])c1ccccc1-c1ccc(-c2ccccc2[N+](=O)[O-])n1-c1cccc2ccccc12.
What is the InChIKey of 1-naphthalen-1-yl-2,5-bis(2-nitrophenyl)pyrrole?
The InChIKey is JFSHVIMZGKSISZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17N3O4/c30-28(31)25-13-5-3-11-20(25)23-16-17-24(21-12-4-6-14-26(21)29(32)33)27(23)22-15-7-9-18-8-1-2-10-19(18)22/h1-17H.
What are the key properties of 1-naphthalen-1-yl-2,5-bis(2-nitrophenyl)pyrrole?
1-naphthalen-1-yl-2,5-bis(2-nitrophenyl)pyrrole has a molecular weight of 435.44 g/mol, XLogP of 6.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-naphthalen-1-yl-2,5-bis(2-nitrophenyl)pyrrole is sourced from PubChem (CID 141232861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).