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

C38H36N2 — CID 59863406

IUPAC3-[4-(3,5-ditert-butylphenyl)-6-naphthalen-2-yl-2-pyridinyl]isoquinoline
SMILESCC(C)(C)c1cc(-c2cc(-c3ccc4ccccc4c3)nc(-c3cc4ccccc4cn3)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C38H36N2/c1-37(2,3)32-18-30(19-33(23-32)38(4,5)6)31-21-34(28-16-15-25-11-7-8-12-26(25)17-28)40-36(22-31)35-20-27-13-9-10-14-29(27)24-39-35/h7-24H,1-6H3
InChIKeyYUNKJBJRMNXGPW-UHFFFAOYSA-N
MW520.72 g/mol
LogP10.38
Rot. Bonds3

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

3-[4-(3,5-ditert-butylphenyl)-6-naphthalen-2-yl-2-pyridinyl]isoquinoline (PubChem CID 59863406) has the molecular formula C38H36N2 and a molecular weight of 520.72 g/mol. Its IUPAC name is 3-[4-(3,5-ditert-butylphenyl)-6-naphthalen-2-yl-2-pyridinyl]isoquinoline.

Molecular Properties

Compound Name3-[4-(3,5-ditert-butylphenyl)-6-naphthalen-2-yl-2-pyridinyl]isoquinoline
PubChem CID59863406
Molecular FormulaC38H36N2
Molecular Weight520.72 g/mol
Exact Mass520.29
IUPAC Name3-[4-(3,5-ditert-butylphenyl)-6-naphthalen-2-yl-2-pyridinyl]isoquinoline
SMILESCC(C)(C)c1cc(-c2cc(-c3ccc4ccccc4c3)nc(-c3cc4ccccc4cn3)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C38H36N2/c1-37(2,3)32-18-30(19-33(23-32)38(4,5)6)31-21-34(28-16-15-25-11-7-8-12-26(25)17-28)40-36(22-31)35-20-27-13-9-10-14-29(27)24-39-35/h7-24H,1-6H3
InChIKeyYUNKJBJRMNXGPW-UHFFFAOYSA-N
XLogP10.38
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.72
LogP ≤ 510.38
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-naphthalen-2-yl-2-pyridinyl]isoquinoline?
The IUPAC name of 3-[4-(3,5-ditert-butylphenyl)-6-naphthalen-2-yl-2-pyridinyl]isoquinoline (CID 59863406) is 3-[4-(3,5-ditert-butylphenyl)-6-naphthalen-2-yl-2-pyridinyl]isoquinoline.
What is the SMILES notation for 3-[4-(3,5-ditert-butylphenyl)-6-naphthalen-2-yl-2-pyridinyl]isoquinoline?
The canonical SMILES for 3-[4-(3,5-ditert-butylphenyl)-6-naphthalen-2-yl-2-pyridinyl]isoquinoline is CC(C)(C)c1cc(-c2cc(-c3ccc4ccccc4c3)nc(-c3cc4ccccc4cn3)c2)cc(C(C)(C)C)c1.
What is the InChIKey of 3-[4-(3,5-ditert-butylphenyl)-6-naphthalen-2-yl-2-pyridinyl]isoquinoline?
The InChIKey is YUNKJBJRMNXGPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36N2/c1-37(2,3)32-18-30(19-33(23-32)38(4,5)6)31-21-34(28-16-15-25-11-7-8-12-26(25)17-28)40-36(22-31)35-20-27-13-9-10-14-29(27)24-39-35/h7-24H,1-6H3.
What are the key properties of 3-[4-(3,5-ditert-butylphenyl)-6-naphthalen-2-yl-2-pyridinyl]isoquinoline?
3-[4-(3,5-ditert-butylphenyl)-6-naphthalen-2-yl-2-pyridinyl]isoquinoline has a molecular weight of 520.72 g/mol, XLogP of 10.38, 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-naphthalen-2-yl-2-pyridinyl]isoquinoline is sourced from PubChem (CID 59863406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).