3-phenyl-1-[3-[6-(4-phenylphenyl)dibenzothiophen-4-yl]benzene-6-id-1-yl]-2H-indol-2-ide;yttrium

C44H27NSY-2 — CID 153422270

IUPAC3-phenyl-1-[3-[6-(4-phenylphenyl)dibenzothiophen-4-yl]benzene-6-id-1-yl]-2H-indol-2-ide;yttrium
SMILES[Y].[c-]1ccc(-c2cccc3c2sc2c(-c4ccc(-c5ccccc5)cc4)cccc23)cc1-n1[c-]c(-c2ccccc2)c2ccccc21
InChIInChI=1S/C44H27NS.Y/c1-3-12-30(13-4-1)31-24-26-33(27-25-31)36-19-10-21-39-40-22-11-20-37(44(40)46-43(36)39)34-16-9-17-35(28-34)45-29-41(32-14-5-2-6-15-32)38-18-7-8-23-42(38)45;/h1-16,18-28H;/q-2;
InChIKeyAJSLTBBSRSYWCU-UHFFFAOYSA-N
MW690.68 g/mol
LogP12.26
Rot. Bonds5

About 3-phenyl-1-[3-[6-(4-phenylphenyl)dibenzothiophen-4-yl]benzene-6-id-1-yl]-2H-indol-2-ide;yttrium

3-phenyl-1-[3-[6-(4-phenylphenyl)dibenzothiophen-4-yl]benzene-6-id-1-yl]-2H-indol-2-ide;yttrium (PubChem CID 153422270) has the molecular formula C44H27NSY-2 and a molecular weight of 690.68 g/mol. Its IUPAC name is 3-phenyl-1-[3-[6-(4-phenylphenyl)dibenzothiophen-4-yl]benzene-6-id-1-yl]-2H-indol-2-ide;yttrium.

Molecular Properties

Compound Name3-phenyl-1-[3-[6-(4-phenylphenyl)dibenzothiophen-4-yl]benzene-6-id-1-yl]-2H-indol-2-ide;yttrium
PubChem CID153422270
Molecular FormulaC44H27NSY-2
Molecular Weight690.68 g/mol
Exact Mass690.09
IUPAC Name3-phenyl-1-[3-[6-(4-phenylphenyl)dibenzothiophen-4-yl]benzene-6-id-1-yl]-2H-indol-2-ide;yttrium
SMILES[Y].[c-]1ccc(-c2cccc3c2sc2c(-c4ccc(-c5ccccc5)cc4)cccc23)cc1-n1[c-]c(-c2ccccc2)c2ccccc21
InChIInChI=1S/C44H27NS.Y/c1-3-12-30(13-4-1)31-24-26-33(27-25-31)36-19-10-21-39-40-22-11-20-37(44(40)46-43(36)39)34-16-9-17-35(28-34)45-29-41(32-14-5-2-6-15-32)38-18-7-8-23-42(38)45;/h1-16,18-28H;/q-2;
InChIKeyAJSLTBBSRSYWCU-UHFFFAOYSA-N
XLogP12.26
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.68
LogP ≤ 512.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-phenyl-3-(6-phenyldibenzothiophen-4-yl)-2H-indol-2-ide;yttrium
CID 153422201
1-phenyl-3-(6-triphenylen-2-yldibenzothiophen-4-yl)-2H-indol-2-ide;yttrium
CID 153422236
4-[2-(4-phenylphenyl)phenyl]-6-triphenylen-2-yldibenzothiophene
CID 118349952
2-phenyl-4-(3-phenylphenyl)-6-[3-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine
CID 118650922
4-[4-(4-phenylphenyl)phenyl]dibenzothiophene
CID 118398729
4-(9H-fluoren-3-yl)-6-(4-phenylphenyl)dibenzothiophene
CID 157122579
3-(6-phenyldibenzothiophen-4-yl)-9-triphenylen-2-ylcarbazole
CID 87156299
4-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]dibenzothiophene
CID 118439378
9-[4-[6-(4-carbazol-9-ylphenyl)dibenzothiophen-4-yl]phenyl]carbazole
CID 118595129
methane;9-[4-(10-phenylanthracen-9-yl)phenyl]-3-(6-phenyldibenzothiophen-4-yl)carbazole
CID 158753053
9-[4-(10-phenylanthracen-9-yl)phenyl]-2,7-bis(6-phenyldibenzothiophen-4-yl)carbazole
CID 87156483
2,4-diphenyl-6-[3-(6-phenyldibenzothiophen-4-yl)phenyl]-1,3,5-triazine
CID 118650954

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-1-[3-[6-(4-phenylphenyl)dibenzothiophen-4-yl]benzene-6-id-1-yl]-2H-indol-2-ide;yttrium?
The IUPAC name of 3-phenyl-1-[3-[6-(4-phenylphenyl)dibenzothiophen-4-yl]benzene-6-id-1-yl]-2H-indol-2-ide;yttrium (CID 153422270) is 3-phenyl-1-[3-[6-(4-phenylphenyl)dibenzothiophen-4-yl]benzene-6-id-1-yl]-2H-indol-2-ide;yttrium.
What is the SMILES notation for 3-phenyl-1-[3-[6-(4-phenylphenyl)dibenzothiophen-4-yl]benzene-6-id-1-yl]-2H-indol-2-ide;yttrium?
The canonical SMILES for 3-phenyl-1-[3-[6-(4-phenylphenyl)dibenzothiophen-4-yl]benzene-6-id-1-yl]-2H-indol-2-ide;yttrium is [Y].[c-]1ccc(-c2cccc3c2sc2c(-c4ccc(-c5ccccc5)cc4)cccc23)cc1-n1[c-]c(-c2ccccc2)c2ccccc21.
What is the InChIKey of 3-phenyl-1-[3-[6-(4-phenylphenyl)dibenzothiophen-4-yl]benzene-6-id-1-yl]-2H-indol-2-ide;yttrium?
The InChIKey is AJSLTBBSRSYWCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27NS.Y/c1-3-12-30(13-4-1)31-24-26-33(27-25-31)36-19-10-21-39-40-22-11-20-37(44(40)46-43(36)39)34-16-9-17-35(28-34)45-29-41(32-14-5-2-6-15-32)38-18-7-8-23-42(38)45;/h1-16,18-28H;/q-2;.
What are the key properties of 3-phenyl-1-[3-[6-(4-phenylphenyl)dibenzothiophen-4-yl]benzene-6-id-1-yl]-2H-indol-2-ide;yttrium?
3-phenyl-1-[3-[6-(4-phenylphenyl)dibenzothiophen-4-yl]benzene-6-id-1-yl]-2H-indol-2-ide;yttrium has a molecular weight of 690.68 g/mol, XLogP of 12.26, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1-[3-[6-(4-phenylphenyl)dibenzothiophen-4-yl]benzene-6-id-1-yl]-2H-indol-2-ide;yttrium is sourced from PubChem (CID 153422270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).