bis(1-benzothiophene);10-(6-nitronaphthalen-2-yl)anthracene-9-sulfinate

C40H26NO4S3- — CID 174679537

IUPACbis(1-benzothiophene);10-(6-nitronaphthalen-2-yl)anthracene-9-sulfinate
SMILESO=[N+]([O-])c1ccc2cc(-c3c4ccccc4c(S(=O)[O-])c4ccccc34)ccc2c1.c1ccc2sccc2c1.c1ccc2sccc2c1
InChIInChI=1S/C24H15NO4S.2C8H6S/c26-25(27)18-12-11-15-13-17(10-9-16(15)14-18)23-19-5-1-3-7-21(19)24(30(28)29)22-8-4-2-6-20(22)23;2*1-2-4-8-7(3-1)5-6-9-8/h1-14H,(H,28,29);2*1-6H/p-1
InChIKeyNFSHUPHMCYNHJW-UHFFFAOYSA-M
MW680.85 g/mol
LogP11.76
Rot. Bonds3

About bis(1-benzothiophene);10-(6-nitronaphthalen-2-yl)anthracene-9-sulfinate

bis(1-benzothiophene);10-(6-nitronaphthalen-2-yl)anthracene-9-sulfinate (PubChem CID 174679537) has the molecular formula C40H26NO4S3- and a molecular weight of 680.85 g/mol. Its IUPAC name is bis(1-benzothiophene);10-(6-nitronaphthalen-2-yl)anthracene-9-sulfinate.

Molecular Properties

Compound Namebis(1-benzothiophene);10-(6-nitronaphthalen-2-yl)anthracene-9-sulfinate
PubChem CID174679537
Molecular FormulaC40H26NO4S3-
Molecular Weight680.85 g/mol
Exact Mass680.10
IUPAC Namebis(1-benzothiophene);10-(6-nitronaphthalen-2-yl)anthracene-9-sulfinate
SMILESO=[N+]([O-])c1ccc2cc(-c3c4ccccc4c(S(=O)[O-])c4ccccc34)ccc2c1.c1ccc2sccc2c1.c1ccc2sccc2c1
InChIInChI=1S/C24H15NO4S.2C8H6S/c26-25(27)18-12-11-15-13-17(10-9-16(15)14-18)23-19-5-1-3-7-21(19)24(30(28)29)22-8-4-2-6-20(22)23;2*1-2-4-8-7(3-1)5-6-9-8/h1-14H,(H,28,29);2*1-6H/p-1
InChIKeyNFSHUPHMCYNHJW-UHFFFAOYSA-M
XLogP11.76
TPSA83.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.85
LogP ≤ 511.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

9-(6-nitronaphthalen-2-yl)anthracene
CID 174679539
5-naphthalen-2-yl-1-benzothiophene
CID 101067943
2-nitro-7-phenylanthracene
CID 54232737
5-(10-naphthalen-2-ylanthracen-9-yl)-[1]benzothiolo[5,6-b][1]benzothiole
CID 176745123
9-(6-naphthalen-2-ylnaphthalen-2-yl)-10-phenanthren-3-ylanthracene
CID 58194365
9-naphthalen-2-yl-10-(4-naphthalen-2-ylphenyl)anthracene
CID 21022512
9-naphthalen-2-yl-10-[7-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-2-yl]anthracene
CID 153438358
2-nitrothioxanthen-9-one
CID 12754955
1-benzothiophene
CID 7221
1-benzothiophene
CID 175697738
9-(4-naphthalen-2-ylphenyl)-10-[7-(4-naphthalen-2-ylphenyl)naphthalen-2-yl]anthracene
CID 123965396
9,10-dinaphthalen-2-ylanthracene;9-naphthalen-2-yl-10-(6-phenylnaphthalen-2-yl)anthracene
CID 143848431

Frequently Asked Questions

What is the IUPAC name of bis(1-benzothiophene);10-(6-nitronaphthalen-2-yl)anthracene-9-sulfinate?
The IUPAC name of bis(1-benzothiophene);10-(6-nitronaphthalen-2-yl)anthracene-9-sulfinate (CID 174679537) is bis(1-benzothiophene);10-(6-nitronaphthalen-2-yl)anthracene-9-sulfinate.
What is the SMILES notation for bis(1-benzothiophene);10-(6-nitronaphthalen-2-yl)anthracene-9-sulfinate?
The canonical SMILES for bis(1-benzothiophene);10-(6-nitronaphthalen-2-yl)anthracene-9-sulfinate is O=[N+]([O-])c1ccc2cc(-c3c4ccccc4c(S(=O)[O-])c4ccccc34)ccc2c1.c1ccc2sccc2c1.c1ccc2sccc2c1.
What is the InChIKey of bis(1-benzothiophene);10-(6-nitronaphthalen-2-yl)anthracene-9-sulfinate?
The InChIKey is NFSHUPHMCYNHJW-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H15NO4S.2C8H6S/c26-25(27)18-12-11-15-13-17(10-9-16(15)14-18)23-19-5-1-3-7-21(19)24(30(28)29)22-8-4-2-6-20(22)23;2*1-2-4-8-7(3-1)5-6-9-8/h1-14H,(H,28,29);2*1-6H/p-1.
What are the key properties of bis(1-benzothiophene);10-(6-nitronaphthalen-2-yl)anthracene-9-sulfinate?
bis(1-benzothiophene);10-(6-nitronaphthalen-2-yl)anthracene-9-sulfinate has a molecular weight of 680.85 g/mol, XLogP of 11.76, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-benzothiophene);10-(6-nitronaphthalen-2-yl)anthracene-9-sulfinate is sourced from PubChem (CID 174679537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).