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

C59H43N2O6S2+ — CID 91052472

IUPAC1,1-dioxo-2-[3-phenyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate;1-(naphthalen-1-ylmethyl)-4-[1-(naphthalen-1-ylmethyl)pyridin-1-ium-4-yl]pyridin-1-ium
SMILESO=C1C(=CC=C(C=CC2=C([O-])c3ccccc3S2(=O)=O)c2ccccc2)S(=O)(=O)c2ccccc21.c1ccc2c(C[n+]3ccc(-c4cc[n+](Cc5cccc6ccccc56)cc4)cc3)cccc2c1
InChIInChI=1S/C32H26N2.C27H18O6S2/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;28-26-20-10-4-6-12-22(20)34(30,31)24(26)16-14-19(18-8-2-1-3-9-18)15-17-25-27(29)21-11-5-7-13-23(21)35(25,32)33/h1-22H,23-24H2;1-17,28H/q+2;/p-1
InChIKeyYXQPPNZBLYYXDP-UHFFFAOYSA-M
MW940.14 g/mol
LogP10.03
Rot. Bonds9

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

1,1-dioxo-2-[3-phenyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate;1-(naphthalen-1-ylmethyl)-4-[1-(naphthalen-1-ylmethyl)pyridin-1-ium-4-yl]pyridin-1-ium (PubChem CID 91052472) has the molecular formula C59H43N2O6S2+ and a molecular weight of 940.14 g/mol. Its IUPAC name is 1,1-dioxo-2-[3-phenyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate;1-(naphthalen-1-ylmethyl)-4-[1-(naphthalen-1-ylmethyl)pyridin-1-ium-4-yl]pyridin-1-ium.

Molecular Properties

Compound Name1,1-dioxo-2-[3-phenyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate;1-(naphthalen-1-ylmethyl)-4-[1-(naphthalen-1-ylmethyl)pyridin-1-ium-4-yl]pyridin-1-ium
PubChem CID91052472
Molecular FormulaC59H43N2O6S2+
Molecular Weight940.14 g/mol
Exact Mass939.26
IUPAC Name1,1-dioxo-2-[3-phenyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate;1-(naphthalen-1-ylmethyl)-4-[1-(naphthalen-1-ylmethyl)pyridin-1-ium-4-yl]pyridin-1-ium
SMILESO=C1C(=CC=C(C=CC2=C([O-])c3ccccc3S2(=O)=O)c2ccccc2)S(=O)(=O)c2ccccc21.c1ccc2c(C[n+]3ccc(-c4cc[n+](Cc5cccc6ccccc56)cc4)cc3)cccc2c1
InChIInChI=1S/C32H26N2.C27H18O6S2/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;28-26-20-10-4-6-12-22(20)34(30,31)24(26)16-14-19(18-8-2-1-3-9-18)15-17-25-27(29)21-11-5-7-13-23(21)35(25,32)33/h1-22H,23-24H2;1-17,28H/q+2;/p-1
InChIKeyYXQPPNZBLYYXDP-UHFFFAOYSA-M
XLogP10.03
TPSA116.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500940.14
LogP ≤ 510.03
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 1,1-dioxo-2-[3-phenyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-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 1,1-dioxo-2-[3-phenyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate;1-(naphthalen-1-ylmethyl)-4-[1-(naphthalen-1-ylmethyl)pyridin-1-ium-4-yl]pyridin-1-ium (CID 91052472) is 1,1-dioxo-2-[3-phenyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-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 1,1-dioxo-2-[3-phenyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-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 1,1-dioxo-2-[3-phenyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate;1-(naphthalen-1-ylmethyl)-4-[1-(naphthalen-1-ylmethyl)pyridin-1-ium-4-yl]pyridin-1-ium is O=C1C(=CC=C(C=CC2=C([O-])c3ccccc3S2(=O)=O)c2ccccc2)S(=O)(=O)c2ccccc21.c1ccc2c(C[n+]3ccc(-c4cc[n+](Cc5cccc6ccccc56)cc4)cc3)cccc2c1.
What is the InChIKey of 1,1-dioxo-2-[3-phenyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate;1-(naphthalen-1-ylmethyl)-4-[1-(naphthalen-1-ylmethyl)pyridin-1-ium-4-yl]pyridin-1-ium?
The InChIKey is YXQPPNZBLYYXDP-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H26N2.C27H18O6S2/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;28-26-20-10-4-6-12-22(20)34(30,31)24(26)16-14-19(18-8-2-1-3-9-18)15-17-25-27(29)21-11-5-7-13-23(21)35(25,32)33/h1-22H,23-24H2;1-17,28H/q+2;/p-1.
What are the key properties of 1,1-dioxo-2-[3-phenyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-1-benzothiophen-3-olate;1-(naphthalen-1-ylmethyl)-4-[1-(naphthalen-1-ylmethyl)pyridin-1-ium-4-yl]pyridin-1-ium?
1,1-dioxo-2-[3-phenyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-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 940.14 g/mol, XLogP of 10.03, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-2-[3-phenyl-5-(1,1,3-trioxo-1-benzothiophen-2-ylidene)penta-1,3-dienyl]-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 91052472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).