3,8-ditert-butyl-4-cyclobutylquinoline;3,8-ditert-butyl-4-(cyclopenten-1-yl)quinoline;2,5-ditert-butyl-4-methoxyquinoline;3,8-ditert-butyl-2-methylcinnolin-2-ium-4-olate;3,8-ditert-butyl-4-propan-2-ylquinoline

C98H136N6O2 — CID 160787218

IUPAC3,8-ditert-butyl-4-cyclobutylquinoline;3,8-ditert-butyl-4-(cyclopenten-1-yl)quinoline;2,5-ditert-butyl-4-methoxyquinoline;3,8-ditert-butyl-2-methylcinnolin-2-ium-4-olate;3,8-ditert-butyl-4-propan-2-ylquinoline
SMILESCC(C)(C)c1cnc2c(C(C)(C)C)cccc2c1C1=CCCC1.CC(C)(C)c1cnc2c(C(C)(C)C)cccc2c1C1CCC1.CC(C)c1c(C(C)(C)C)cnc2c(C(C)(C)C)cccc12.COc1cc(C(C)(C)C)nc2cccc(C(C)(C)C)c12.C[n+]1nc2c(C(C)(C)C)cccc2c([O-])c1C(C)(C)C
InChIInChI=1S/C22H29N.C21H29N.C20H29N.C18H25NO.C17H24N2O/c1-21(2,3)17-13-9-12-16-19(15-10-7-8-11-15)18(22(4,5)6)14-23-20(16)17;1-20(2,3)16-12-8-11-15-18(14-9-7-10-14)17(21(4,5)6)13-22-19(15)16;1-13(2)17-14-10-9-11-15(19(3,4)5)18(14)21-12-16(17)20(6,7)8;1-17(2,3)12-9-8-10-13-16(12)14(20-7)11-15(19-13)18(4,5)6;1-16(2,3)12-10-8-9-11-13(12)18-19(7)15(14(11)20)17(4,5)6/h9-10,12-14H,7-8,11H2,1-6H3;8,11-14H,7,9-10H2,1-6H3;9-13H,1-8H3;8-11H,1-7H3;8-10H,1-7H3
InChIKeySBJCIXUXLFWUIS-UHFFFAOYSA-N
MW1430.21 g/mol
LogP26.01
Rot. Bonds4

About 3,8-ditert-butyl-4-cyclobutylquinoline;3,8-ditert-butyl-4-(cyclopenten-1-yl)quinoline;2,5-ditert-butyl-4-methoxyquinoline;3,8-ditert-butyl-2-methylcinnolin-2-ium-4-olate;3,8-ditert-butyl-4-propan-2-ylquinoline

3,8-ditert-butyl-4-cyclobutylquinoline;3,8-ditert-butyl-4-(cyclopenten-1-yl)quinoline;2,5-ditert-butyl-4-methoxyquinoline;3,8-ditert-butyl-2-methylcinnolin-2-ium-4-olate;3,8-ditert-butyl-4-propan-2-ylquinoline (PubChem CID 160787218) has the molecular formula C98H136N6O2 and a molecular weight of 1430.21 g/mol. Its IUPAC name is 3,8-ditert-butyl-4-cyclobutylquinoline;3,8-ditert-butyl-4-(cyclopenten-1-yl)quinoline;2,5-ditert-butyl-4-methoxyquinoline;3,8-ditert-butyl-2-methylcinnolin-2-ium-4-olate;3,8-ditert-butyl-4-propan-2-ylquinoline.

Molecular Properties

Compound Name3,8-ditert-butyl-4-cyclobutylquinoline;3,8-ditert-butyl-4-(cyclopenten-1-yl)quinoline;2,5-ditert-butyl-4-methoxyquinoline;3,8-ditert-butyl-2-methylcinnolin-2-ium-4-olate;3,8-ditert-butyl-4-propan-2-ylquinoline
PubChem CID160787218
Molecular FormulaC98H136N6O2
Molecular Weight1430.21 g/mol
Exact Mass1429.07
IUPAC Name3,8-ditert-butyl-4-cyclobutylquinoline;3,8-ditert-butyl-4-(cyclopenten-1-yl)quinoline;2,5-ditert-butyl-4-methoxyquinoline;3,8-ditert-butyl-2-methylcinnolin-2-ium-4-olate;3,8-ditert-butyl-4-propan-2-ylquinoline
SMILESCC(C)(C)c1cnc2c(C(C)(C)C)cccc2c1C1=CCCC1.CC(C)(C)c1cnc2c(C(C)(C)C)cccc2c1C1CCC1.CC(C)c1c(C(C)(C)C)cnc2c(C(C)(C)C)cccc12.COc1cc(C(C)(C)C)nc2cccc(C(C)(C)C)c12.C[n+]1nc2c(C(C)(C)C)cccc2c([O-])c1C(C)(C)C
InChIInChI=1S/C22H29N.C21H29N.C20H29N.C18H25NO.C17H24N2O/c1-21(2,3)17-13-9-12-16-19(15-10-7-8-11-15)18(22(4,5)6)14-23-20(16)17;1-20(2,3)16-12-8-11-15-18(14-9-7-10-14)17(21(4,5)6)13-22-19(15)16;1-13(2)17-14-10-9-11-15(19(3,4)5)18(14)21-12-16(17)20(6,7)8;1-17(2,3)12-9-8-10-13-16(12)14(20-7)11-15(19-13)18(4,5)6;1-16(2,3)12-10-8-9-11-13(12)18-19(7)15(14(11)20)17(4,5)6/h9-10,12-14H,7-8,11H2,1-6H3;8,11-14H,7,9-10H2,1-6H3;9-13H,1-8H3;8-11H,1-7H3;8-10H,1-7H3
InChIKeySBJCIXUXLFWUIS-UHFFFAOYSA-N
XLogP26.01
TPSA100.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms106
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001430.21
LogP ≤ 526.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3,8-ditert-butyl-4-cyclobutylquinoline;3,8-ditert-butyl-4-(cyclopenten-1-yl)quinoline;2,5-ditert-butyl-4-methoxyquinoline;3,8-ditert-butyl-2-methylcinnolin-2-ium-4-olate;3,8-ditert-butyl-4-propan-2-ylquinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,8-ditert-butyl-4-cyclobutylquinoline;3,8-ditert-butyl-4-(cyclopenten-1-yl)quinoline;2,5-ditert-butyl-4-methoxyquinoline;3,8-ditert-butyl-2-methylcinnolin-2-ium-4-olate;3,8-ditert-butyl-4-propan-2-ylquinoline?
The IUPAC name of 3,8-ditert-butyl-4-cyclobutylquinoline;3,8-ditert-butyl-4-(cyclopenten-1-yl)quinoline;2,5-ditert-butyl-4-methoxyquinoline;3,8-ditert-butyl-2-methylcinnolin-2-ium-4-olate;3,8-ditert-butyl-4-propan-2-ylquinoline (CID 160787218) is 3,8-ditert-butyl-4-cyclobutylquinoline;3,8-ditert-butyl-4-(cyclopenten-1-yl)quinoline;2,5-ditert-butyl-4-methoxyquinoline;3,8-ditert-butyl-2-methylcinnolin-2-ium-4-olate;3,8-ditert-butyl-4-propan-2-ylquinoline.
What is the SMILES notation for 3,8-ditert-butyl-4-cyclobutylquinoline;3,8-ditert-butyl-4-(cyclopenten-1-yl)quinoline;2,5-ditert-butyl-4-methoxyquinoline;3,8-ditert-butyl-2-methylcinnolin-2-ium-4-olate;3,8-ditert-butyl-4-propan-2-ylquinoline?
The canonical SMILES for 3,8-ditert-butyl-4-cyclobutylquinoline;3,8-ditert-butyl-4-(cyclopenten-1-yl)quinoline;2,5-ditert-butyl-4-methoxyquinoline;3,8-ditert-butyl-2-methylcinnolin-2-ium-4-olate;3,8-ditert-butyl-4-propan-2-ylquinoline is CC(C)(C)c1cnc2c(C(C)(C)C)cccc2c1C1=CCCC1.CC(C)(C)c1cnc2c(C(C)(C)C)cccc2c1C1CCC1.CC(C)c1c(C(C)(C)C)cnc2c(C(C)(C)C)cccc12.COc1cc(C(C)(C)C)nc2cccc(C(C)(C)C)c12.C[n+]1nc2c(C(C)(C)C)cccc2c([O-])c1C(C)(C)C.
What is the InChIKey of 3,8-ditert-butyl-4-cyclobutylquinoline;3,8-ditert-butyl-4-(cyclopenten-1-yl)quinoline;2,5-ditert-butyl-4-methoxyquinoline;3,8-ditert-butyl-2-methylcinnolin-2-ium-4-olate;3,8-ditert-butyl-4-propan-2-ylquinoline?
The InChIKey is SBJCIXUXLFWUIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N.C21H29N.C20H29N.C18H25NO.C17H24N2O/c1-21(2,3)17-13-9-12-16-19(15-10-7-8-11-15)18(22(4,5)6)14-23-20(16)17;1-20(2,3)16-12-8-11-15-18(14-9-7-10-14)17(21(4,5)6)13-22-19(15)16;1-13(2)17-14-10-9-11-15(19(3,4)5)18(14)21-12-16(17)20(6,7)8;1-17(2,3)12-9-8-10-13-16(12)14(20-7)11-15(19-13)18(4,5)6;1-16(2,3)12-10-8-9-11-13(12)18-19(7)15(14(11)20)17(4,5)6/h9-10,12-14H,7-8,11H2,1-6H3;8,11-14H,7,9-10H2,1-6H3;9-13H,1-8H3;8-11H,1-7H3;8-10H,1-7H3.
What are the key properties of 3,8-ditert-butyl-4-cyclobutylquinoline;3,8-ditert-butyl-4-(cyclopenten-1-yl)quinoline;2,5-ditert-butyl-4-methoxyquinoline;3,8-ditert-butyl-2-methylcinnolin-2-ium-4-olate;3,8-ditert-butyl-4-propan-2-ylquinoline?
3,8-ditert-butyl-4-cyclobutylquinoline;3,8-ditert-butyl-4-(cyclopenten-1-yl)quinoline;2,5-ditert-butyl-4-methoxyquinoline;3,8-ditert-butyl-2-methylcinnolin-2-ium-4-olate;3,8-ditert-butyl-4-propan-2-ylquinoline has a molecular weight of 1430.21 g/mol, XLogP of 26.01, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-ditert-butyl-4-cyclobutylquinoline;3,8-ditert-butyl-4-(cyclopenten-1-yl)quinoline;2,5-ditert-butyl-4-methoxyquinoline;3,8-ditert-butyl-2-methylcinnolin-2-ium-4-olate;3,8-ditert-butyl-4-propan-2-ylquinoline is sourced from PubChem (CID 160787218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).