3-[4,6-bis(4-tert-butylphenyl)-1,2-dihydropyrimidin-2-yl]-6,10b-dihydropyrido[2,1-a]isoindole

C36H39N3 — CID 126627143

IUPAC3-[4,6-bis(4-tert-butylphenyl)-1,2-dihydropyrimidin-2-yl]-6,10b-dihydropyrido[2,1-a]isoindole
SMILESCC(C)(C)c1ccc(C2=CC(c3ccc(C(C)(C)C)cc3)=NC(C3=CN4Cc5ccccc5C4C=C3)N2)cc1
InChIInChI=1S/C36H39N3/c1-35(2,3)28-16-11-24(12-17-28)31-21-32(25-13-18-29(19-14-25)36(4,5)6)38-34(37-31)27-15-20-33-30-10-8-7-9-26(30)22-39(33)23-27/h7-21,23,33-34,37H,22H2,1-6H3
InChIKeyQZBZHTSJHLVZCD-UHFFFAOYSA-N
MW513.73 g/mol
LogP8.05
Rot. Bonds3

About 3-[4,6-bis(4-tert-butylphenyl)-1,2-dihydropyrimidin-2-yl]-6,10b-dihydropyrido[2,1-a]isoindole

3-[4,6-bis(4-tert-butylphenyl)-1,2-dihydropyrimidin-2-yl]-6,10b-dihydropyrido[2,1-a]isoindole (PubChem CID 126627143) has the molecular formula C36H39N3 and a molecular weight of 513.73 g/mol. Its IUPAC name is 3-[4,6-bis(4-tert-butylphenyl)-1,2-dihydropyrimidin-2-yl]-6,10b-dihydropyrido[2,1-a]isoindole.

Molecular Properties

Compound Name3-[4,6-bis(4-tert-butylphenyl)-1,2-dihydropyrimidin-2-yl]-6,10b-dihydropyrido[2,1-a]isoindole
PubChem CID126627143
Molecular FormulaC36H39N3
Molecular Weight513.73 g/mol
Exact Mass513.31
IUPAC Name3-[4,6-bis(4-tert-butylphenyl)-1,2-dihydropyrimidin-2-yl]-6,10b-dihydropyrido[2,1-a]isoindole
SMILESCC(C)(C)c1ccc(C2=CC(c3ccc(C(C)(C)C)cc3)=NC(C3=CN4Cc5ccccc5C4C=C3)N2)cc1
InChIInChI=1S/C36H39N3/c1-35(2,3)28-16-11-24(12-17-28)31-21-32(25-13-18-29(19-14-25)36(4,5)6)38-34(37-31)27-15-20-33-30-10-8-7-9-26(30)22-39(33)23-27/h7-21,23,33-34,37H,22H2,1-6H3
InChIKeyQZBZHTSJHLVZCD-UHFFFAOYSA-N
XLogP8.05
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.73
LogP ≤ 58.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4,6-bis(4-tert-butylphenyl)-1,2-dihydropyrimidin-2-yl]-6,10b-dihydropyrido[2,1-a]isoindole?
The IUPAC name of 3-[4,6-bis(4-tert-butylphenyl)-1,2-dihydropyrimidin-2-yl]-6,10b-dihydropyrido[2,1-a]isoindole (CID 126627143) is 3-[4,6-bis(4-tert-butylphenyl)-1,2-dihydropyrimidin-2-yl]-6,10b-dihydropyrido[2,1-a]isoindole.
What is the SMILES notation for 3-[4,6-bis(4-tert-butylphenyl)-1,2-dihydropyrimidin-2-yl]-6,10b-dihydropyrido[2,1-a]isoindole?
The canonical SMILES for 3-[4,6-bis(4-tert-butylphenyl)-1,2-dihydropyrimidin-2-yl]-6,10b-dihydropyrido[2,1-a]isoindole is CC(C)(C)c1ccc(C2=CC(c3ccc(C(C)(C)C)cc3)=NC(C3=CN4Cc5ccccc5C4C=C3)N2)cc1.
What is the InChIKey of 3-[4,6-bis(4-tert-butylphenyl)-1,2-dihydropyrimidin-2-yl]-6,10b-dihydropyrido[2,1-a]isoindole?
The InChIKey is QZBZHTSJHLVZCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N3/c1-35(2,3)28-16-11-24(12-17-28)31-21-32(25-13-18-29(19-14-25)36(4,5)6)38-34(37-31)27-15-20-33-30-10-8-7-9-26(30)22-39(33)23-27/h7-21,23,33-34,37H,22H2,1-6H3.
What are the key properties of 3-[4,6-bis(4-tert-butylphenyl)-1,2-dihydropyrimidin-2-yl]-6,10b-dihydropyrido[2,1-a]isoindole?
3-[4,6-bis(4-tert-butylphenyl)-1,2-dihydropyrimidin-2-yl]-6,10b-dihydropyrido[2,1-a]isoindole has a molecular weight of 513.73 g/mol, XLogP of 8.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,6-bis(4-tert-butylphenyl)-1,2-dihydropyrimidin-2-yl]-6,10b-dihydropyrido[2,1-a]isoindole is sourced from PubChem (CID 126627143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).