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

C34H32F2N2 — CID 59615528

IUPAC3-[4-(3,5-ditert-butylphenyl)-6-(3,4-difluorophenyl)-2-pyridinyl]isoquinoline
SMILESCC(C)(C)c1cc(-c2cc(-c3ccc(F)c(F)c3)nc(-c3cc4ccccc4cn3)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C34H32F2N2/c1-33(2,3)26-13-24(14-27(19-26)34(4,5)6)25-17-30(22-11-12-28(35)29(36)15-22)38-32(18-25)31-16-21-9-7-8-10-23(21)20-37-31/h7-20H,1-6H3
InChIKeyJAAMQLZGVYYXLE-UHFFFAOYSA-N
MW506.64 g/mol
LogP9.50
Rot. Bonds3

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

3-[4-(3,5-ditert-butylphenyl)-6-(3,4-difluorophenyl)-2-pyridinyl]isoquinoline (PubChem CID 59615528) has the molecular formula C34H32F2N2 and a molecular weight of 506.64 g/mol. Its IUPAC name is 3-[4-(3,5-ditert-butylphenyl)-6-(3,4-difluorophenyl)-2-pyridinyl]isoquinoline.

Molecular Properties

Compound Name3-[4-(3,5-ditert-butylphenyl)-6-(3,4-difluorophenyl)-2-pyridinyl]isoquinoline
PubChem CID59615528
Molecular FormulaC34H32F2N2
Molecular Weight506.64 g/mol
Exact Mass506.25
IUPAC Name3-[4-(3,5-ditert-butylphenyl)-6-(3,4-difluorophenyl)-2-pyridinyl]isoquinoline
SMILESCC(C)(C)c1cc(-c2cc(-c3ccc(F)c(F)c3)nc(-c3cc4ccccc4cn3)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C34H32F2N2/c1-33(2,3)26-13-24(14-27(19-26)34(4,5)6)25-17-30(22-11-12-28(35)29(36)15-22)38-32(18-25)31-16-21-9-7-8-10-23(21)20-37-31/h7-20H,1-6H3
InChIKeyJAAMQLZGVYYXLE-UHFFFAOYSA-N
XLogP9.50
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.64
LogP ≤ 59.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,5-ditert-butylphenyl)-6-(3,4-difluorophenyl)-2-pyridinyl]isoquinoline?
The IUPAC name of 3-[4-(3,5-ditert-butylphenyl)-6-(3,4-difluorophenyl)-2-pyridinyl]isoquinoline (CID 59615528) is 3-[4-(3,5-ditert-butylphenyl)-6-(3,4-difluorophenyl)-2-pyridinyl]isoquinoline.
What is the SMILES notation for 3-[4-(3,5-ditert-butylphenyl)-6-(3,4-difluorophenyl)-2-pyridinyl]isoquinoline?
The canonical SMILES for 3-[4-(3,5-ditert-butylphenyl)-6-(3,4-difluorophenyl)-2-pyridinyl]isoquinoline is CC(C)(C)c1cc(-c2cc(-c3ccc(F)c(F)c3)nc(-c3cc4ccccc4cn3)c2)cc(C(C)(C)C)c1.
What is the InChIKey of 3-[4-(3,5-ditert-butylphenyl)-6-(3,4-difluorophenyl)-2-pyridinyl]isoquinoline?
The InChIKey is JAAMQLZGVYYXLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32F2N2/c1-33(2,3)26-13-24(14-27(19-26)34(4,5)6)25-17-30(22-11-12-28(35)29(36)15-22)38-32(18-25)31-16-21-9-7-8-10-23(21)20-37-31/h7-20H,1-6H3.
What are the key properties of 3-[4-(3,5-ditert-butylphenyl)-6-(3,4-difluorophenyl)-2-pyridinyl]isoquinoline?
3-[4-(3,5-ditert-butylphenyl)-6-(3,4-difluorophenyl)-2-pyridinyl]isoquinoline has a molecular weight of 506.64 g/mol, XLogP of 9.50, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,5-ditert-butylphenyl)-6-(3,4-difluorophenyl)-2-pyridinyl]isoquinoline is sourced from PubChem (CID 59615528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).