2,6-dimethyl-7-oxo-3,9a-diphenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile

C26H23N3O — CID 118291588

IUPAC2,6-dimethyl-7-oxo-3,9a-diphenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
SMILESCC1C(=O)C(C#N)=CC2(c3ccccc3)c3nn(C)c(-c4ccccc4)c3CCC12
InChIInChI=1S/C26H23N3O/c1-17-22-14-13-21-23(18-9-5-3-6-10-18)29(2)28-25(21)26(22,15-19(16-27)24(17)30)20-11-7-4-8-12-20/h3-12,15,17,22H,13-14H2,1-2H3
InChIKeyRAWIZVKDCOKRFG-UHFFFAOYSA-N
MW393.49 g/mol
LogP4.60
Rot. Bonds2

About 2,6-dimethyl-7-oxo-3,9a-diphenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile

2,6-dimethyl-7-oxo-3,9a-diphenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile (PubChem CID 118291588) has the molecular formula C26H23N3O and a molecular weight of 393.49 g/mol. Its IUPAC name is 2,6-dimethyl-7-oxo-3,9a-diphenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile.

Molecular Properties

Compound Name2,6-dimethyl-7-oxo-3,9a-diphenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
PubChem CID118291588
Molecular FormulaC26H23N3O
Molecular Weight393.49 g/mol
Exact Mass393.18
IUPAC Name2,6-dimethyl-7-oxo-3,9a-diphenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
SMILESCC1C(=O)C(C#N)=CC2(c3ccccc3)c3nn(C)c(-c4ccccc4)c3CCC12
InChIInChI=1S/C26H23N3O/c1-17-22-14-13-21-23(18-9-5-3-6-10-18)29(2)28-25(21)26(22,15-19(16-27)24(17)30)20-11-7-4-8-12-20/h3-12,15,17,22H,13-14H2,1-2H3
InChIKeyRAWIZVKDCOKRFG-UHFFFAOYSA-N
XLogP4.60
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-7-oxo-3,9a-diphenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?
The IUPAC name of 2,6-dimethyl-7-oxo-3,9a-diphenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile (CID 118291588) is 2,6-dimethyl-7-oxo-3,9a-diphenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile.
What is the SMILES notation for 2,6-dimethyl-7-oxo-3,9a-diphenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?
The canonical SMILES for 2,6-dimethyl-7-oxo-3,9a-diphenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile is CC1C(=O)C(C#N)=CC2(c3ccccc3)c3nn(C)c(-c4ccccc4)c3CCC12.
What is the InChIKey of 2,6-dimethyl-7-oxo-3,9a-diphenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?
The InChIKey is RAWIZVKDCOKRFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O/c1-17-22-14-13-21-23(18-9-5-3-6-10-18)29(2)28-25(21)26(22,15-19(16-27)24(17)30)20-11-7-4-8-12-20/h3-12,15,17,22H,13-14H2,1-2H3.
What are the key properties of 2,6-dimethyl-7-oxo-3,9a-diphenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?
2,6-dimethyl-7-oxo-3,9a-diphenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile has a molecular weight of 393.49 g/mol, XLogP of 4.60, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-7-oxo-3,9a-diphenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile is sourced from PubChem (CID 118291588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).