5-(2,4-dimethyl-3-propan-2-ylpentan-3-yl)-7-naphthalen-1-yl-[1]benzoborolo[3,2-b]pyridine

C31H34BN — CID 59661615

IUPAC5-(2,4-dimethyl-3-propan-2-ylpentan-3-yl)-7-naphthalen-1-yl-[1]benzoborolo[3,2-b]pyridine
SMILESCC(C)C(B1c2cc(-c3cccc4ccccc34)ccc2-c2ncccc21)(C(C)C)C(C)C
InChIInChI=1S/C31H34BN/c1-20(2)31(21(3)4,22(5)6)32-28-15-10-18-33-30(28)27-17-16-24(19-29(27)32)26-14-9-12-23-11-7-8-13-25(23)26/h7-22H,1-6H3
InChIKeySJQVCSZNZPNHHN-UHFFFAOYSA-N
MW431.43 g/mol
LogP7.20
Rot. Bonds5

About 5-(2,4-dimethyl-3-propan-2-ylpentan-3-yl)-7-naphthalen-1-yl-[1]benzoborolo[3,2-b]pyridine

5-(2,4-dimethyl-3-propan-2-ylpentan-3-yl)-7-naphthalen-1-yl-[1]benzoborolo[3,2-b]pyridine (PubChem CID 59661615) has the molecular formula C31H34BN and a molecular weight of 431.43 g/mol. Its IUPAC name is 5-(2,4-dimethyl-3-propan-2-ylpentan-3-yl)-7-naphthalen-1-yl-[1]benzoborolo[3,2-b]pyridine.

Molecular Properties

Compound Name5-(2,4-dimethyl-3-propan-2-ylpentan-3-yl)-7-naphthalen-1-yl-[1]benzoborolo[3,2-b]pyridine
PubChem CID59661615
Molecular FormulaC31H34BN
Molecular Weight431.43 g/mol
Exact Mass431.28
IUPAC Name5-(2,4-dimethyl-3-propan-2-ylpentan-3-yl)-7-naphthalen-1-yl-[1]benzoborolo[3,2-b]pyridine
SMILESCC(C)C(B1c2cc(-c3cccc4ccccc34)ccc2-c2ncccc21)(C(C)C)C(C)C
InChIInChI=1S/C31H34BN/c1-20(2)31(21(3)4,22(5)6)32-28-15-10-18-33-30(28)27-17-16-24(19-29(27)32)26-14-9-12-23-11-7-8-13-25(23)26/h7-22H,1-6H3
InChIKeySJQVCSZNZPNHHN-UHFFFAOYSA-N
XLogP7.20
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.43
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

7-naphthalen-1-yl-5-(2-phenylphenyl)-[1]benzoborolo[3,2-b]pyridine
CID 59661661
7-methyl-5-naphthalen-1-yl-[1]benzoborolo[3,2-b]pyridine
CID 58401873
2,4-dinaphthalen-1-yl-6-(4-pyrimidin-2-ylphenyl)-1,3,5-triazine
CID 122426450
1-(3-naphthalen-1-ylphenyl)-4-[4-(3-naphthalen-1-ylphenyl)naphthalen-1-yl]naphthalene
CID 123841203
1,4-bis[4-(3-naphthalen-1-ylphenyl)naphthalen-1-yl]naphthalene
CID 123399401
1-(2-methyl-4-naphthalen-1-ylphenyl)naphthalene
CID 145377660
5,10-bis(6-naphthalen-1-ylnaphthalen-2-yl)benzo[g]quinoline
CID 59183508
5,6-dimethyl-2-[4-(3-naphthalen-1-ylphenyl)phenyl]-1,10-phenanthroline
CID 175634950
ethane;7-(3-methylphenyl)-6-(4-naphthalen-1-ylphenyl)quinoline
CID 142621816
2-naphthalen-1-yl-4-(4-phenylphenyl)-6-(3-pyrimidin-2-ylphenyl)-1,3,5-triazine
CID 146586993
5-[4-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)phenyl]quinoline
CID 122416200
2-naphthalen-1-ylanthracene
CID 2748705

Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dimethyl-3-propan-2-ylpentan-3-yl)-7-naphthalen-1-yl-[1]benzoborolo[3,2-b]pyridine?
The IUPAC name of 5-(2,4-dimethyl-3-propan-2-ylpentan-3-yl)-7-naphthalen-1-yl-[1]benzoborolo[3,2-b]pyridine (CID 59661615) is 5-(2,4-dimethyl-3-propan-2-ylpentan-3-yl)-7-naphthalen-1-yl-[1]benzoborolo[3,2-b]pyridine.
What is the SMILES notation for 5-(2,4-dimethyl-3-propan-2-ylpentan-3-yl)-7-naphthalen-1-yl-[1]benzoborolo[3,2-b]pyridine?
The canonical SMILES for 5-(2,4-dimethyl-3-propan-2-ylpentan-3-yl)-7-naphthalen-1-yl-[1]benzoborolo[3,2-b]pyridine is CC(C)C(B1c2cc(-c3cccc4ccccc34)ccc2-c2ncccc21)(C(C)C)C(C)C.
What is the InChIKey of 5-(2,4-dimethyl-3-propan-2-ylpentan-3-yl)-7-naphthalen-1-yl-[1]benzoborolo[3,2-b]pyridine?
The InChIKey is SJQVCSZNZPNHHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34BN/c1-20(2)31(21(3)4,22(5)6)32-28-15-10-18-33-30(28)27-17-16-24(19-29(27)32)26-14-9-12-23-11-7-8-13-25(23)26/h7-22H,1-6H3.
What are the key properties of 5-(2,4-dimethyl-3-propan-2-ylpentan-3-yl)-7-naphthalen-1-yl-[1]benzoborolo[3,2-b]pyridine?
5-(2,4-dimethyl-3-propan-2-ylpentan-3-yl)-7-naphthalen-1-yl-[1]benzoborolo[3,2-b]pyridine has a molecular weight of 431.43 g/mol, XLogP of 7.20, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dimethyl-3-propan-2-ylpentan-3-yl)-7-naphthalen-1-yl-[1]benzoborolo[3,2-b]pyridine is sourced from PubChem (CID 59661615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).