2-[3-methyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate;1-(naphthalen-1-ylmethyl)-4-[1-(naphthalen-1-ylmethyl)pyridin-1-ium-4-yl]pyridin-1-ium

C54H41N2O6S2+ — CID 90708162

IUPAC2-[3-methyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate;1-(naphthalen-1-ylmethyl)-4-[1-(naphthalen-1-ylmethyl)pyridin-1-ium-4-yl]pyridin-1-ium
SMILESCC(C=CC1=C([O-])c2ccccc2S1(=O)=O)=CC=C1C(=O)c2ccccc2S1(=O)=O.c1ccc2c(C[n+]3ccc(-c4cc[n+](Cc5cccc6ccccc56)cc4)cc3)cccc2c1
InChIInChI=1S/C32H26N2.C22H16O6S2/c1-3-13-31-27(7-1)9-5-11-29(31)23-33-19-15-25(16-20-33)26-17-21-34(22-18-26)24-30-12-6-10-28-8-2-4-14-32(28)30;1-14(10-12-19-21(23)15-6-2-4-8-17(15)29(19,25)26)11-13-20-22(24)16-7-3-5-9-18(16)30(20,27)28/h1-22H,23-24H2;2-13,23H,1H3/q+2;/p-1
InChIKeyRWCFPSRTGYOTID-UHFFFAOYSA-M
MW878.06 g/mol
LogP8.89
Rot. Bonds8

About 2-[3-methyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate;1-(naphthalen-1-ylmethyl)-4-[1-(naphthalen-1-ylmethyl)pyridin-1-ium-4-yl]pyridin-1-ium

2-[3-methyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate;1-(naphthalen-1-ylmethyl)-4-[1-(naphthalen-1-ylmethyl)pyridin-1-ium-4-yl]pyridin-1-ium (PubChem CID 90708162) has the molecular formula C54H41N2O6S2+ and a molecular weight of 878.06 g/mol. Its IUPAC name is 2-[3-methyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate;1-(naphthalen-1-ylmethyl)-4-[1-(naphthalen-1-ylmethyl)pyridin-1-ium-4-yl]pyridin-1-ium.

Molecular Properties

Compound Name2-[3-methyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate;1-(naphthalen-1-ylmethyl)-4-[1-(naphthalen-1-ylmethyl)pyridin-1-ium-4-yl]pyridin-1-ium
PubChem CID90708162
Molecular FormulaC54H41N2O6S2+
Molecular Weight878.06 g/mol
Exact Mass877.24
IUPAC Name2-[3-methyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate;1-(naphthalen-1-ylmethyl)-4-[1-(naphthalen-1-ylmethyl)pyridin-1-ium-4-yl]pyridin-1-ium
SMILESCC(C=CC1=C([O-])c2ccccc2S1(=O)=O)=CC=C1C(=O)c2ccccc2S1(=O)=O.c1ccc2c(C[n+]3ccc(-c4cc[n+](Cc5cccc6ccccc56)cc4)cc3)cccc2c1
InChIInChI=1S/C32H26N2.C22H16O6S2/c1-3-13-31-27(7-1)9-5-11-29(31)23-33-19-15-25(16-20-33)26-17-21-34(22-18-26)24-30-12-6-10-28-8-2-4-14-32(28)30;1-14(10-12-19-21(23)15-6-2-4-8-17(15)29(19,25)26)11-13-20-22(24)16-7-3-5-9-18(16)30(20,27)28/h1-22H,23-24H2;2-13,23H,1H3/q+2;/p-1
InChIKeyRWCFPSRTGYOTID-UHFFFAOYSA-M
XLogP8.89
TPSA116.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500878.06
LogP ≤ 58.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate;1-(naphthalen-1-ylmethyl)-4-[1-(naphthalen-1-ylmethyl)pyridin-1-ium-4-yl]pyridin-1-ium?
The IUPAC name of 2-[3-methyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate;1-(naphthalen-1-ylmethyl)-4-[1-(naphthalen-1-ylmethyl)pyridin-1-ium-4-yl]pyridin-1-ium (CID 90708162) is 2-[3-methyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate;1-(naphthalen-1-ylmethyl)-4-[1-(naphthalen-1-ylmethyl)pyridin-1-ium-4-yl]pyridin-1-ium.
What is the SMILES notation for 2-[3-methyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate;1-(naphthalen-1-ylmethyl)-4-[1-(naphthalen-1-ylmethyl)pyridin-1-ium-4-yl]pyridin-1-ium?
The canonical SMILES for 2-[3-methyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate;1-(naphthalen-1-ylmethyl)-4-[1-(naphthalen-1-ylmethyl)pyridin-1-ium-4-yl]pyridin-1-ium is CC(C=CC1=C([O-])c2ccccc2S1(=O)=O)=CC=C1C(=O)c2ccccc2S1(=O)=O.c1ccc2c(C[n+]3ccc(-c4cc[n+](Cc5cccc6ccccc56)cc4)cc3)cccc2c1.
What is the InChIKey of 2-[3-methyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate;1-(naphthalen-1-ylmethyl)-4-[1-(naphthalen-1-ylmethyl)pyridin-1-ium-4-yl]pyridin-1-ium?
The InChIKey is RWCFPSRTGYOTID-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H26N2.C22H16O6S2/c1-3-13-31-27(7-1)9-5-11-29(31)23-33-19-15-25(16-20-33)26-17-21-34(22-18-26)24-30-12-6-10-28-8-2-4-14-32(28)30;1-14(10-12-19-21(23)15-6-2-4-8-17(15)29(19,25)26)11-13-20-22(24)16-7-3-5-9-18(16)30(20,27)28/h1-22H,23-24H2;2-13,23H,1H3/q+2;/p-1.
What are the key properties of 2-[3-methyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate;1-(naphthalen-1-ylmethyl)-4-[1-(naphthalen-1-ylmethyl)pyridin-1-ium-4-yl]pyridin-1-ium?
2-[3-methyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate;1-(naphthalen-1-ylmethyl)-4-[1-(naphthalen-1-ylmethyl)pyridin-1-ium-4-yl]pyridin-1-ium has a molecular weight of 878.06 g/mol, XLogP of 8.89, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1,1-dioxo-1-benzothiophen-3-olate;1-(naphthalen-1-ylmethyl)-4-[1-(naphthalen-1-ylmethyl)pyridin-1-ium-4-yl]pyridin-1-ium is sourced from PubChem (CID 90708162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).