6-methoxy-3-naphthalen-2-yl-1-tritylindazole-5-carbonitrile

C38H27N3O — CID 22260653

IUPAC6-methoxy-3-naphthalen-2-yl-1-tritylindazole-5-carbonitrile
SMILESCOc1cc2c(cc1C#N)c(-c1ccc3ccccc3c1)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H27N3O/c1-42-36-25-35-34(24-30(36)26-39)37(29-22-21-27-13-11-12-14-28(27)23-29)40-41(35)38(31-15-5-2-6-16-31,32-17-7-3-8-18-32)33-19-9-4-10-20-33/h2-25H,1H3
InChIKeyAGOGTRGYTMHJGL-UHFFFAOYSA-N
MW541.65 g/mol
LogP8.58
Rot. Bonds6

About 6-methoxy-3-naphthalen-2-yl-1-tritylindazole-5-carbonitrile

6-methoxy-3-naphthalen-2-yl-1-tritylindazole-5-carbonitrile (PubChem CID 22260653) has the molecular formula C38H27N3O and a molecular weight of 541.65 g/mol. Its IUPAC name is 6-methoxy-3-naphthalen-2-yl-1-tritylindazole-5-carbonitrile.

Molecular Properties

Compound Name6-methoxy-3-naphthalen-2-yl-1-tritylindazole-5-carbonitrile
PubChem CID22260653
Molecular FormulaC38H27N3O
Molecular Weight541.65 g/mol
Exact Mass541.22
IUPAC Name6-methoxy-3-naphthalen-2-yl-1-tritylindazole-5-carbonitrile
SMILESCOc1cc2c(cc1C#N)c(-c1ccc3ccccc3c1)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H27N3O/c1-42-36-25-35-34(24-30(36)26-39)37(29-22-21-27-13-11-12-14-28(27)23-29)40-41(35)38(31-15-5-2-6-16-31,32-17-7-3-8-18-32)33-19-9-4-10-20-33/h2-25H,1H3
InChIKeyAGOGTRGYTMHJGL-UHFFFAOYSA-N
XLogP8.58
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.65
LogP ≤ 58.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-Methoxy-1-(4-methylphenyl)-3-(trifluoromethyl)benzo[g]indazole
CID 22965623
3-[4-[2-[(2,4-dimethylphenyl)methyl]-7-(trifluoromethyl)indazol-3-yl]phenoxy]-N,N-dimethylaniline
CID 67023535
2-Benzyl-3-[4-[(2-methylnaphthalen-1-yl)methoxy]phenyl]-7-(trifluoromethyl)indazole
CID 67023697
3-(6-Difluoromethoxynaphthalen-2-yl)-1-(tetrahydropyran-2-yl)-1H-indazole-5-carbonitrile
CID 68907479
6-Methoxy-3-(4-methoxyphenyl)-1-phenylindazole
CID 71561020
6-Methoxy-1,3-diphenylindazole
CID 71561024
2-[3-[3-(4-Methoxyphenyl)naphthalen-2-yl]-1-phenylpyrazol-5-yl]phenol
CID 135436724
3-(4-Methoxyphenyl)-1-propan-2-ylbenzo[f]indazole
CID 21418368
3-(4-Methoxyphenyl)-1-methylbenzo[f]indazole
CID 21418374
1-Ethyl-3-(4-methoxyphenyl)benzo[f]indazole
CID 21418378
3-(1-Benzothiophen-2-yl)-6-methoxy-1-tritylindazole-5-carbonitrile
CID 22260658
3-Bromo-6-methoxy-1-tritylindazole-5-carbonitrile
CID 22260959

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-3-naphthalen-2-yl-1-tritylindazole-5-carbonitrile?
The IUPAC name of 6-methoxy-3-naphthalen-2-yl-1-tritylindazole-5-carbonitrile (CID 22260653) is 6-methoxy-3-naphthalen-2-yl-1-tritylindazole-5-carbonitrile.
What is the SMILES notation for 6-methoxy-3-naphthalen-2-yl-1-tritylindazole-5-carbonitrile?
The canonical SMILES for 6-methoxy-3-naphthalen-2-yl-1-tritylindazole-5-carbonitrile is COc1cc2c(cc1C#N)c(-c1ccc3ccccc3c1)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 6-methoxy-3-naphthalen-2-yl-1-tritylindazole-5-carbonitrile?
The InChIKey is AGOGTRGYTMHJGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H27N3O/c1-42-36-25-35-34(24-30(36)26-39)37(29-22-21-27-13-11-12-14-28(27)23-29)40-41(35)38(31-15-5-2-6-16-31,32-17-7-3-8-18-32)33-19-9-4-10-20-33/h2-25H,1H3.
What are the key properties of 6-methoxy-3-naphthalen-2-yl-1-tritylindazole-5-carbonitrile?
6-methoxy-3-naphthalen-2-yl-1-tritylindazole-5-carbonitrile has a molecular weight of 541.65 g/mol, XLogP of 8.58, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-3-naphthalen-2-yl-1-tritylindazole-5-carbonitrile is sourced from PubChem (CID 22260653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).