5-[1-(8-tert-butylquinolin-5-yl)-2-methylpropan-2-yl]-8-(2-methyl-2-quinolin-4-ylpropyl)quinoline

C39H41N3 — CID 138750048

IUPAC5-[1-(8-tert-butylquinolin-5-yl)-2-methylpropan-2-yl]-8-(2-methyl-2-quinolin-4-ylpropyl)quinoline
SMILESCC(C)(C)c1ccc(CC(C)(C)c2ccc(CC(C)(C)c3ccnc4ccccc34)c3ncccc23)c2cccnc12
InChIInChI=1S/C39H41N3/c1-37(2,3)33-19-16-26(28-13-10-22-42-36(28)33)24-38(4,5)31-18-17-27(35-30(31)14-11-21-41-35)25-39(6,7)32-20-23-40-34-15-9-8-12-29(32)34/h8-23H,24-25H2,1-7H3
InChIKeyKDWABSCETFBKII-UHFFFAOYSA-N
MW551.78 g/mol
LogP9.67
Rot. Bonds6

About 5-[1-(8-tert-butylquinolin-5-yl)-2-methylpropan-2-yl]-8-(2-methyl-2-quinolin-4-ylpropyl)quinoline

5-[1-(8-tert-butylquinolin-5-yl)-2-methylpropan-2-yl]-8-(2-methyl-2-quinolin-4-ylpropyl)quinoline (PubChem CID 138750048) has the molecular formula C39H41N3 and a molecular weight of 551.78 g/mol. Its IUPAC name is 5-[1-(8-tert-butylquinolin-5-yl)-2-methylpropan-2-yl]-8-(2-methyl-2-quinolin-4-ylpropyl)quinoline.

Molecular Properties

Compound Name5-[1-(8-tert-butylquinolin-5-yl)-2-methylpropan-2-yl]-8-(2-methyl-2-quinolin-4-ylpropyl)quinoline
PubChem CID138750048
Molecular FormulaC39H41N3
Molecular Weight551.78 g/mol
Exact Mass551.33
IUPAC Name5-[1-(8-tert-butylquinolin-5-yl)-2-methylpropan-2-yl]-8-(2-methyl-2-quinolin-4-ylpropyl)quinoline
SMILESCC(C)(C)c1ccc(CC(C)(C)c2ccc(CC(C)(C)c3ccnc4ccccc34)c3ncccc23)c2cccnc12
InChIInChI=1S/C39H41N3/c1-37(2,3)33-19-16-26(28-13-10-22-42-36(28)33)24-38(4,5)31-18-17-27(35-30(31)14-11-21-41-35)25-39(6,7)32-20-23-40-34-15-9-8-12-29(32)34/h8-23H,24-25H2,1-7H3
InChIKeyKDWABSCETFBKII-UHFFFAOYSA-N
XLogP9.67
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.78
LogP ≤ 59.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5-[1-(8-tert-butylquinolin-5-yl)-2-methylpropan-2-yl]-8-(2-methyl-2-quinolin-4-ylpropyl)quinoline with MolForge

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Related Compounds

5,8-ditert-butylquinoline;ethane
CID 142102448
bis(4-tert-butylquinoline);ethane;methane
CID 158221775
9-tert-butylacridine;4-tert-butylquinoline;ethane
CID 167564366
4-(2-methyl-13-quinolin-4-yltridecan-2-yl)quinoline
CID 67368274
1-phenyl-2-quinolin-5-ylbutan-2-ol
CID 81196790
3,3-dimethyl-4-quinolin-4-ylbutan-1-amine
CID 81014335
3-quinolin-4-ylheptan-3-ol
CID 174586649
2,4-dimethyl-3-quinolin-5-ylpentan-3-ol
CID 112743447
1,1,1-trifluoro-4-(1-methoxynaphthalen-2-yl)-4-methyl-2-(quinolin-4-ylmethyl)pentan-2-ol
CID 22398612
N-ethyl-4-methyl-4-quinolin-5-ylpentan-2-amine
CID 81221548
1-(2-methoxyphenyl)-1-quinolin-5-ylethanol
CID 81198597
3-(quinolin-4-ylmethyl)hexan-3-ol
CID 114079980

Frequently Asked Questions

What is the IUPAC name of 5-[1-(8-tert-butylquinolin-5-yl)-2-methylpropan-2-yl]-8-(2-methyl-2-quinolin-4-ylpropyl)quinoline?
The IUPAC name of 5-[1-(8-tert-butylquinolin-5-yl)-2-methylpropan-2-yl]-8-(2-methyl-2-quinolin-4-ylpropyl)quinoline (CID 138750048) is 5-[1-(8-tert-butylquinolin-5-yl)-2-methylpropan-2-yl]-8-(2-methyl-2-quinolin-4-ylpropyl)quinoline.
What is the SMILES notation for 5-[1-(8-tert-butylquinolin-5-yl)-2-methylpropan-2-yl]-8-(2-methyl-2-quinolin-4-ylpropyl)quinoline?
The canonical SMILES for 5-[1-(8-tert-butylquinolin-5-yl)-2-methylpropan-2-yl]-8-(2-methyl-2-quinolin-4-ylpropyl)quinoline is CC(C)(C)c1ccc(CC(C)(C)c2ccc(CC(C)(C)c3ccnc4ccccc34)c3ncccc23)c2cccnc12.
What is the InChIKey of 5-[1-(8-tert-butylquinolin-5-yl)-2-methylpropan-2-yl]-8-(2-methyl-2-quinolin-4-ylpropyl)quinoline?
The InChIKey is KDWABSCETFBKII-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41N3/c1-37(2,3)33-19-16-26(28-13-10-22-42-36(28)33)24-38(4,5)31-18-17-27(35-30(31)14-11-21-41-35)25-39(6,7)32-20-23-40-34-15-9-8-12-29(32)34/h8-23H,24-25H2,1-7H3.
What are the key properties of 5-[1-(8-tert-butylquinolin-5-yl)-2-methylpropan-2-yl]-8-(2-methyl-2-quinolin-4-ylpropyl)quinoline?
5-[1-(8-tert-butylquinolin-5-yl)-2-methylpropan-2-yl]-8-(2-methyl-2-quinolin-4-ylpropyl)quinoline has a molecular weight of 551.78 g/mol, XLogP of 9.67, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(8-tert-butylquinolin-5-yl)-2-methylpropan-2-yl]-8-(2-methyl-2-quinolin-4-ylpropyl)quinoline is sourced from PubChem (CID 138750048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).