5-(4-tert-butylnaphthalen-2-yl)-1,3-dimethyl-2-(2,4,6-trimethylphenyl)-[1,3,2]diazaborolo[4,5-g]isoquinoline

C34H36BN3 — CID 166020268

IUPAC5-(4-tert-butylnaphthalen-2-yl)-1,3-dimethyl-2-(2,4,6-trimethylphenyl)-[1,3,2]diazaborolo[4,5-g]isoquinoline
SMILESCc1cc(C)c(B2N(C)c3cc4ccnc(-c5cc(C(C)(C)C)c6ccccc6c5)c4cc3N2C)c(C)c1
InChIInChI=1S/C34H36BN3/c1-21-15-22(2)32(23(3)16-21)35-37(7)30-19-25-13-14-36-33(28(25)20-31(30)38(35)8)26-17-24-11-9-10-12-27(24)29(18-26)34(4,5)6/h9-20H,1-8H3
InChIKeyXZAXFVJLVAFTLE-UHFFFAOYSA-N
MW497.50 g/mol
LogP7.56
Rot. Bonds2

About 5-(4-tert-butylnaphthalen-2-yl)-1,3-dimethyl-2-(2,4,6-trimethylphenyl)-[1,3,2]diazaborolo[4,5-g]isoquinoline

5-(4-tert-butylnaphthalen-2-yl)-1,3-dimethyl-2-(2,4,6-trimethylphenyl)-[1,3,2]diazaborolo[4,5-g]isoquinoline (PubChem CID 166020268) has the molecular formula C34H36BN3 and a molecular weight of 497.50 g/mol. Its IUPAC name is 5-(4-tert-butylnaphthalen-2-yl)-1,3-dimethyl-2-(2,4,6-trimethylphenyl)-[1,3,2]diazaborolo[4,5-g]isoquinoline.

Molecular Properties

Compound Name5-(4-tert-butylnaphthalen-2-yl)-1,3-dimethyl-2-(2,4,6-trimethylphenyl)-[1,3,2]diazaborolo[4,5-g]isoquinoline
PubChem CID166020268
Molecular FormulaC34H36BN3
Molecular Weight497.50 g/mol
Exact Mass497.30
IUPAC Name5-(4-tert-butylnaphthalen-2-yl)-1,3-dimethyl-2-(2,4,6-trimethylphenyl)-[1,3,2]diazaborolo[4,5-g]isoquinoline
SMILESCc1cc(C)c(B2N(C)c3cc4ccnc(-c5cc(C(C)(C)C)c6ccccc6c5)c4cc3N2C)c(C)c1
InChIInChI=1S/C34H36BN3/c1-21-15-22(2)32(23(3)16-21)35-37(7)30-19-25-13-14-36-33(28(25)20-31(30)38(35)8)26-17-24-11-9-10-12-27(24)29(18-26)34(4,5)6/h9-20H,1-8H3
InChIKeyXZAXFVJLVAFTLE-UHFFFAOYSA-N
XLogP7.56
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.50
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-(4-tert-butylnaphthalen-2-yl)-1,3-dimethyl-2-(2,4,6-trimethylphenyl)-[1,3,2]diazaborolo[4,5-g]isoquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-tert-butylnaphthalen-2-yl)-6-(2,4-dimethyl-3-propan-2-ylpentan-3-yl)isoquinoline
CID 172542924
7-(4-tert-butylnaphthalen-2-yl)-2,3-dimethylthieno[2,3-c]pyridine
CID 168852963
7-(4-tert-butylnaphthalen-2-yl)-2-iodofuro[2,3-c]pyridine
CID 170660676
1-(4-tert-butylnaphthalen-2-yl)-7-methyl-[1]benzothiolo[2,3-c]pyridine
CID 168852902
1-(4-tert-butylnaphthalen-2-yl)-7-methyl-[1]benzothiolo[3,2-c]pyridine
CID 171764358
1-(4-tert-butylnaphthalen-2-yl)-8-fluoro-7-(2,4,6-trimethylphenyl)-[1]benzothiolo[2,3-c]pyridine
CID 168736875
[2-(4-tert-butylnaphthalen-2-yl)-5-methyl-4-pyridinyl]-trimethylgermane
CID 177122651
7-(4-tert-butylnaphthalen-2-yl)-2-(2-methyl-1-benzofuran-3-yl)furo[2,3-c]pyridine
CID 171718045
7-[4-(4-tert-butylnaphthalen-2-yl)thieno[3,2-c]pyridin-2-yl]furo[2,3-c]pyridine
CID 171718726
4-(4-tert-butylnaphthalen-2-yl)-2-thieno[2,3-c]pyridin-7-ylthieno[3,2-c]pyridine
CID 171717994
7-(4-tert-butylnaphthalen-2-yl)-2-(3-methyl-1-benzofuran-2-yl)furo[2,3-c]pyridine
CID 170660593
7-(4-tert-butylnaphthalen-2-yl)-2-iodo-3-methylfuro[2,3-c]pyridine
CID 170660648

Frequently Asked Questions

What is the IUPAC name of 5-(4-tert-butylnaphthalen-2-yl)-1,3-dimethyl-2-(2,4,6-trimethylphenyl)-[1,3,2]diazaborolo[4,5-g]isoquinoline?
The IUPAC name of 5-(4-tert-butylnaphthalen-2-yl)-1,3-dimethyl-2-(2,4,6-trimethylphenyl)-[1,3,2]diazaborolo[4,5-g]isoquinoline (CID 166020268) is 5-(4-tert-butylnaphthalen-2-yl)-1,3-dimethyl-2-(2,4,6-trimethylphenyl)-[1,3,2]diazaborolo[4,5-g]isoquinoline.
What is the SMILES notation for 5-(4-tert-butylnaphthalen-2-yl)-1,3-dimethyl-2-(2,4,6-trimethylphenyl)-[1,3,2]diazaborolo[4,5-g]isoquinoline?
The canonical SMILES for 5-(4-tert-butylnaphthalen-2-yl)-1,3-dimethyl-2-(2,4,6-trimethylphenyl)-[1,3,2]diazaborolo[4,5-g]isoquinoline is Cc1cc(C)c(B2N(C)c3cc4ccnc(-c5cc(C(C)(C)C)c6ccccc6c5)c4cc3N2C)c(C)c1.
What is the InChIKey of 5-(4-tert-butylnaphthalen-2-yl)-1,3-dimethyl-2-(2,4,6-trimethylphenyl)-[1,3,2]diazaborolo[4,5-g]isoquinoline?
The InChIKey is XZAXFVJLVAFTLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36BN3/c1-21-15-22(2)32(23(3)16-21)35-37(7)30-19-25-13-14-36-33(28(25)20-31(30)38(35)8)26-17-24-11-9-10-12-27(24)29(18-26)34(4,5)6/h9-20H,1-8H3.
What are the key properties of 5-(4-tert-butylnaphthalen-2-yl)-1,3-dimethyl-2-(2,4,6-trimethylphenyl)-[1,3,2]diazaborolo[4,5-g]isoquinoline?
5-(4-tert-butylnaphthalen-2-yl)-1,3-dimethyl-2-(2,4,6-trimethylphenyl)-[1,3,2]diazaborolo[4,5-g]isoquinoline has a molecular weight of 497.50 g/mol, XLogP of 7.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-tert-butylnaphthalen-2-yl)-1,3-dimethyl-2-(2,4,6-trimethylphenyl)-[1,3,2]diazaborolo[4,5-g]isoquinoline is sourced from PubChem (CID 166020268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).