3-[4-(3,5-ditert-butylphenyl)-6-(2-methyl-5-nitrophenyl)-2-pyridinyl]isoquinoline

C35H35N3O2 — CID 58234792

IUPAC3-[4-(3,5-ditert-butylphenyl)-6-(2-methyl-5-nitrophenyl)-2-pyridinyl]isoquinoline
SMILESCc1ccc([N+](=O)[O-])cc1-c1cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc(-c2cc3ccccc3cn2)n1
InChIInChI=1S/C35H35N3O2/c1-22-12-13-29(38(39)40)20-30(22)31-17-26(25-14-27(34(2,3)4)19-28(15-25)35(5,6)7)18-33(37-31)32-16-23-10-8-9-11-24(23)21-36-32/h8-21H,1-7H3
InChIKeyCQMFKVWMYPUOSQ-UHFFFAOYSA-N
MW529.68 g/mol
LogP9.44
Rot. Bonds4

About 3-[4-(3,5-ditert-butylphenyl)-6-(2-methyl-5-nitrophenyl)-2-pyridinyl]isoquinoline

3-[4-(3,5-ditert-butylphenyl)-6-(2-methyl-5-nitrophenyl)-2-pyridinyl]isoquinoline (PubChem CID 58234792) has the molecular formula C35H35N3O2 and a molecular weight of 529.68 g/mol. Its IUPAC name is 3-[4-(3,5-ditert-butylphenyl)-6-(2-methyl-5-nitrophenyl)-2-pyridinyl]isoquinoline.

Molecular Properties

Compound Name3-[4-(3,5-ditert-butylphenyl)-6-(2-methyl-5-nitrophenyl)-2-pyridinyl]isoquinoline
PubChem CID58234792
Molecular FormulaC35H35N3O2
Molecular Weight529.68 g/mol
Exact Mass529.27
IUPAC Name3-[4-(3,5-ditert-butylphenyl)-6-(2-methyl-5-nitrophenyl)-2-pyridinyl]isoquinoline
SMILESCc1ccc([N+](=O)[O-])cc1-c1cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc(-c2cc3ccccc3cn2)n1
InChIInChI=1S/C35H35N3O2/c1-22-12-13-29(38(39)40)20-30(22)31-17-26(25-14-27(34(2,3)4)19-28(15-25)35(5,6)7)18-33(37-31)32-16-23-10-8-9-11-24(23)21-36-32/h8-21H,1-7H3
InChIKeyCQMFKVWMYPUOSQ-UHFFFAOYSA-N
XLogP9.44
TPSA68.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.68
LogP ≤ 59.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,5-ditert-butylphenyl)-6-(2-methyl-5-nitrophenyl)-2-pyridinyl]isoquinoline?
The IUPAC name of 3-[4-(3,5-ditert-butylphenyl)-6-(2-methyl-5-nitrophenyl)-2-pyridinyl]isoquinoline (CID 58234792) is 3-[4-(3,5-ditert-butylphenyl)-6-(2-methyl-5-nitrophenyl)-2-pyridinyl]isoquinoline.
What is the SMILES notation for 3-[4-(3,5-ditert-butylphenyl)-6-(2-methyl-5-nitrophenyl)-2-pyridinyl]isoquinoline?
The canonical SMILES for 3-[4-(3,5-ditert-butylphenyl)-6-(2-methyl-5-nitrophenyl)-2-pyridinyl]isoquinoline is Cc1ccc([N+](=O)[O-])cc1-c1cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc(-c2cc3ccccc3cn2)n1.
What is the InChIKey of 3-[4-(3,5-ditert-butylphenyl)-6-(2-methyl-5-nitrophenyl)-2-pyridinyl]isoquinoline?
The InChIKey is CQMFKVWMYPUOSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N3O2/c1-22-12-13-29(38(39)40)20-30(22)31-17-26(25-14-27(34(2,3)4)19-28(15-25)35(5,6)7)18-33(37-31)32-16-23-10-8-9-11-24(23)21-36-32/h8-21H,1-7H3.
What are the key properties of 3-[4-(3,5-ditert-butylphenyl)-6-(2-methyl-5-nitrophenyl)-2-pyridinyl]isoquinoline?
3-[4-(3,5-ditert-butylphenyl)-6-(2-methyl-5-nitrophenyl)-2-pyridinyl]isoquinoline has a molecular weight of 529.68 g/mol, XLogP of 9.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,5-ditert-butylphenyl)-6-(2-methyl-5-nitrophenyl)-2-pyridinyl]isoquinoline is sourced from PubChem (CID 58234792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).