1-[8-(2-dibenzothiophen-4-ylphenyl)-10H-indeno[1,2-b][1]benzofuran-10-yl]pyridin-1-ium

C38H24NOS+ — CID 164827871

IUPAC1-[8-(2-dibenzothiophen-4-ylphenyl)-10H-indeno[1,2-b][1]benzofuran-10-yl]pyridin-1-ium
SMILESc1cc[n+](C2c3ccccc3-c3oc4ccc(-c5ccccc5-c5cccc6c5sc5ccccc56)cc4c32)cc1
InChIInChI=1S/C38H24NOS/c1-8-21-39(22-9-1)36-28-14-4-5-15-29(28)37-35(36)32-23-24(19-20-33(32)40-37)25-11-2-3-12-26(25)30-16-10-17-31-27-13-6-7-18-34(27)41-38(30)31/h1-23,36H/q+1
InChIKeyCTNSQXWZVQGVGD-UHFFFAOYSA-N
MW542.68 g/mol
LogP10.04
Rot. Bonds3

About 1-[8-(2-dibenzothiophen-4-ylphenyl)-10H-indeno[1,2-b][1]benzofuran-10-yl]pyridin-1-ium

1-[8-(2-dibenzothiophen-4-ylphenyl)-10H-indeno[1,2-b][1]benzofuran-10-yl]pyridin-1-ium (PubChem CID 164827871) has the molecular formula C38H24NOS+ and a molecular weight of 542.68 g/mol. Its IUPAC name is 1-[8-(2-dibenzothiophen-4-ylphenyl)-10H-indeno[1,2-b][1]benzofuran-10-yl]pyridin-1-ium.

Molecular Properties

Compound Name1-[8-(2-dibenzothiophen-4-ylphenyl)-10H-indeno[1,2-b][1]benzofuran-10-yl]pyridin-1-ium
PubChem CID164827871
Molecular FormulaC38H24NOS+
Molecular Weight542.68 g/mol
Exact Mass542.16
IUPAC Name1-[8-(2-dibenzothiophen-4-ylphenyl)-10H-indeno[1,2-b][1]benzofuran-10-yl]pyridin-1-ium
SMILESc1cc[n+](C2c3ccccc3-c3oc4ccc(-c5ccccc5-c5cccc6c5sc5ccccc56)cc4c32)cc1
InChIInChI=1S/C38H24NOS/c1-8-21-39(22-9-1)36-28-14-4-5-15-29(28)37-35(36)32-23-24(19-20-33(32)40-37)25-11-2-3-12-26(25)30-16-10-17-31-27-13-6-7-18-34(27)41-38(30)31/h1-23,36H/q+1
InChIKeyCTNSQXWZVQGVGD-UHFFFAOYSA-N
XLogP10.04
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.68
LogP ≤ 510.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[8-(2-dibenzothiophen-4-ylphenyl)-10H-indeno[1,2-b][1]benzofuran-10-yl]pyridin-1-ium?
The IUPAC name of 1-[8-(2-dibenzothiophen-4-ylphenyl)-10H-indeno[1,2-b][1]benzofuran-10-yl]pyridin-1-ium (CID 164827871) is 1-[8-(2-dibenzothiophen-4-ylphenyl)-10H-indeno[1,2-b][1]benzofuran-10-yl]pyridin-1-ium.
What is the SMILES notation for 1-[8-(2-dibenzothiophen-4-ylphenyl)-10H-indeno[1,2-b][1]benzofuran-10-yl]pyridin-1-ium?
The canonical SMILES for 1-[8-(2-dibenzothiophen-4-ylphenyl)-10H-indeno[1,2-b][1]benzofuran-10-yl]pyridin-1-ium is c1cc[n+](C2c3ccccc3-c3oc4ccc(-c5ccccc5-c5cccc6c5sc5ccccc56)cc4c32)cc1.
What is the InChIKey of 1-[8-(2-dibenzothiophen-4-ylphenyl)-10H-indeno[1,2-b][1]benzofuran-10-yl]pyridin-1-ium?
The InChIKey is CTNSQXWZVQGVGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H24NOS/c1-8-21-39(22-9-1)36-28-14-4-5-15-29(28)37-35(36)32-23-24(19-20-33(32)40-37)25-11-2-3-12-26(25)30-16-10-17-31-27-13-6-7-18-34(27)41-38(30)31/h1-23,36H/q+1.
What are the key properties of 1-[8-(2-dibenzothiophen-4-ylphenyl)-10H-indeno[1,2-b][1]benzofuran-10-yl]pyridin-1-ium?
1-[8-(2-dibenzothiophen-4-ylphenyl)-10H-indeno[1,2-b][1]benzofuran-10-yl]pyridin-1-ium has a molecular weight of 542.68 g/mol, XLogP of 10.04, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-(2-dibenzothiophen-4-ylphenyl)-10H-indeno[1,2-b][1]benzofuran-10-yl]pyridin-1-ium is sourced from PubChem (CID 164827871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).