3-(1-benzothiophen-2-yl)-6-methoxy-1-tritylindazole-5-carbonitrile

C36H25N3OS — CID 22260658

IUPAC3-(1-benzothiophen-2-yl)-6-methoxy-1-tritylindazole-5-carbonitrile
SMILESCOc1cc2c(cc1C#N)c(-c1cc3ccccc3s1)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H25N3OS/c1-40-32-23-31-30(21-26(32)24-37)35(34-22-25-13-11-12-20-33(25)41-34)38-39(31)36(27-14-5-2-6-15-27,28-16-7-3-8-17-28)29-18-9-4-10-19-29/h2-23H,1H3
InChIKeyRDSFCSMYFGVPRE-UHFFFAOYSA-N
MW547.68 g/mol
LogP8.64
Rot. Bonds6

About 3-(1-benzothiophen-2-yl)-6-methoxy-1-tritylindazole-5-carbonitrile

3-(1-benzothiophen-2-yl)-6-methoxy-1-tritylindazole-5-carbonitrile (PubChem CID 22260658) has the molecular formula C36H25N3OS and a molecular weight of 547.68 g/mol. Its IUPAC name is 3-(1-benzothiophen-2-yl)-6-methoxy-1-tritylindazole-5-carbonitrile.

Molecular Properties

Compound Name3-(1-benzothiophen-2-yl)-6-methoxy-1-tritylindazole-5-carbonitrile
PubChem CID22260658
Molecular FormulaC36H25N3OS
Molecular Weight547.68 g/mol
Exact Mass547.17
IUPAC Name3-(1-benzothiophen-2-yl)-6-methoxy-1-tritylindazole-5-carbonitrile
SMILESCOc1cc2c(cc1C#N)c(-c1cc3ccccc3s1)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H25N3OS/c1-40-32-23-31-30(21-26(32)24-37)35(34-22-25-13-11-12-20-33(25)41-34)38-39(31)36(27-14-5-2-6-15-27,28-16-7-3-8-17-28)29-18-9-4-10-19-29/h2-23H,1H3
InChIKeyRDSFCSMYFGVPRE-UHFFFAOYSA-N
XLogP8.64
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.68
LogP ≤ 58.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

6-Methoxy-3-naphthalen-2-yl-1-tritylindazole-5-carbonitrile
CID 22260653
3-Benzo[b]thiophen-2-yl-4-methoxy-1-trityl-1H-indazol-5-ylamine
CID 22260815
3-vinyl-4-methoxy-1-trityl-1H-indazole-5-carbonitrile
CID 23070127
3-Iodo-4-methoxy-1-tritylindazole-5-carbonitrile
CID 23070242
2-Dibenzothiophen-4-yl-1-ethyl-6-methoxyindole-3-carbonitrile
CID 58694182
4-[8-[2-(1-Benzothiophen-2-yl)ethyl]-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-1-yl]benzonitrile
CID 68633120
9-(4-Dibenzothiophen-4-ylphenyl)-6-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-2-methoxycarbazole
CID 118149551
3-(1-Benzothiophen-2-yl)-6-methoxy-1-tritylindazole
CID 141058510
3-(1-Benzothiophen-2-yl)-6-methoxy-1-tritylindazole-5-carboxylic acid
CID 141058523
4-[8-[(Z)-3-(1-benzothiophen-2-yl)prop-1-enyl]-7-methoxy-3-methylpyrazolo[3,4-c]quinolin-1-yl]benzonitrile
CID 144304055
2-Dibenzothiophen-2-yloxy-4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile
CID 146374101

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzothiophen-2-yl)-6-methoxy-1-tritylindazole-5-carbonitrile?
The IUPAC name of 3-(1-benzothiophen-2-yl)-6-methoxy-1-tritylindazole-5-carbonitrile (CID 22260658) is 3-(1-benzothiophen-2-yl)-6-methoxy-1-tritylindazole-5-carbonitrile.
What is the SMILES notation for 3-(1-benzothiophen-2-yl)-6-methoxy-1-tritylindazole-5-carbonitrile?
The canonical SMILES for 3-(1-benzothiophen-2-yl)-6-methoxy-1-tritylindazole-5-carbonitrile is COc1cc2c(cc1C#N)c(-c1cc3ccccc3s1)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-(1-benzothiophen-2-yl)-6-methoxy-1-tritylindazole-5-carbonitrile?
The InChIKey is RDSFCSMYFGVPRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H25N3OS/c1-40-32-23-31-30(21-26(32)24-37)35(34-22-25-13-11-12-20-33(25)41-34)38-39(31)36(27-14-5-2-6-15-27,28-16-7-3-8-17-28)29-18-9-4-10-19-29/h2-23H,1H3.
What are the key properties of 3-(1-benzothiophen-2-yl)-6-methoxy-1-tritylindazole-5-carbonitrile?
3-(1-benzothiophen-2-yl)-6-methoxy-1-tritylindazole-5-carbonitrile has a molecular weight of 547.68 g/mol, XLogP of 8.64, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzothiophen-2-yl)-6-methoxy-1-tritylindazole-5-carbonitrile is sourced from PubChem (CID 22260658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).