3-[5-tert-butyl-2-(4-tert-butyl-2-isoquinolin-3-ylphenyl)phenyl]isoquinoline

C38H36N2 — CID 155908966

IUPAC3-[5-tert-butyl-2-(4-tert-butyl-2-isoquinolin-3-ylphenyl)phenyl]isoquinoline
SMILESCC(C)(C)c1ccc(-c2ccc(C(C)(C)C)cc2-c2cc3ccccc3cn2)c(-c2cc3ccccc3cn2)c1
InChIInChI=1S/C38H36N2/c1-37(2,3)29-15-17-31(33(21-29)35-19-25-11-7-9-13-27(25)23-39-35)32-18-16-30(38(4,5)6)22-34(32)36-20-26-12-8-10-14-28(26)24-40-36/h7-24H,1-6H3
InChIKeyGKOKAKLSVFBBPM-UHFFFAOYSA-N
MW520.72 g/mol
LogP10.38
Rot. Bonds3

About 3-[5-tert-butyl-2-(4-tert-butyl-2-isoquinolin-3-ylphenyl)phenyl]isoquinoline

3-[5-tert-butyl-2-(4-tert-butyl-2-isoquinolin-3-ylphenyl)phenyl]isoquinoline (PubChem CID 155908966) has the molecular formula C38H36N2 and a molecular weight of 520.72 g/mol. Its IUPAC name is 3-[5-tert-butyl-2-(4-tert-butyl-2-isoquinolin-3-ylphenyl)phenyl]isoquinoline.

Molecular Properties

Compound Name3-[5-tert-butyl-2-(4-tert-butyl-2-isoquinolin-3-ylphenyl)phenyl]isoquinoline
PubChem CID155908966
Molecular FormulaC38H36N2
Molecular Weight520.72 g/mol
Exact Mass520.29
IUPAC Name3-[5-tert-butyl-2-(4-tert-butyl-2-isoquinolin-3-ylphenyl)phenyl]isoquinoline
SMILESCC(C)(C)c1ccc(-c2ccc(C(C)(C)C)cc2-c2cc3ccccc3cn2)c(-c2cc3ccccc3cn2)c1
InChIInChI=1S/C38H36N2/c1-37(2,3)29-15-17-31(33(21-29)35-19-25-11-7-9-13-27(25)23-39-35)32-18-16-30(38(4,5)6)22-34(32)36-20-26-12-8-10-14-28(26)24-40-36/h7-24H,1-6H3
InChIKeyGKOKAKLSVFBBPM-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-[5-tert-butyl-2-(4-tert-butyl-2-isoquinolin-3-ylphenyl)phenyl]isoquinoline?
The IUPAC name of 3-[5-tert-butyl-2-(4-tert-butyl-2-isoquinolin-3-ylphenyl)phenyl]isoquinoline (CID 155908966) is 3-[5-tert-butyl-2-(4-tert-butyl-2-isoquinolin-3-ylphenyl)phenyl]isoquinoline.
What is the SMILES notation for 3-[5-tert-butyl-2-(4-tert-butyl-2-isoquinolin-3-ylphenyl)phenyl]isoquinoline?
The canonical SMILES for 3-[5-tert-butyl-2-(4-tert-butyl-2-isoquinolin-3-ylphenyl)phenyl]isoquinoline is CC(C)(C)c1ccc(-c2ccc(C(C)(C)C)cc2-c2cc3ccccc3cn2)c(-c2cc3ccccc3cn2)c1.
What is the InChIKey of 3-[5-tert-butyl-2-(4-tert-butyl-2-isoquinolin-3-ylphenyl)phenyl]isoquinoline?
The InChIKey is GKOKAKLSVFBBPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36N2/c1-37(2,3)29-15-17-31(33(21-29)35-19-25-11-7-9-13-27(25)23-39-35)32-18-16-30(38(4,5)6)22-34(32)36-20-26-12-8-10-14-28(26)24-40-36/h7-24H,1-6H3.
What are the key properties of 3-[5-tert-butyl-2-(4-tert-butyl-2-isoquinolin-3-ylphenyl)phenyl]isoquinoline?
3-[5-tert-butyl-2-(4-tert-butyl-2-isoquinolin-3-ylphenyl)phenyl]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-[5-tert-butyl-2-(4-tert-butyl-2-isoquinolin-3-ylphenyl)phenyl]isoquinoline is sourced from PubChem (CID 155908966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).