8-butan-2-yl-5-tert-butyl-8-methyl-2,3-diphenyl-5,8a-dihydro-4aH-quinoxaline

C29H36N2 — CID 123766942

IUPAC8-butan-2-yl-5-tert-butyl-8-methyl-2,3-diphenyl-5,8a-dihydro-4aH-quinoxaline
SMILESCCC(C)C1(C)C=CC(C(C)(C)C)C2N=C(c3ccccc3)C(c3ccccc3)=NC21
InChIInChI=1S/C29H36N2/c1-7-20(2)29(6)19-18-23(28(3,4)5)26-27(29)31-25(22-16-12-9-13-17-22)24(30-26)21-14-10-8-11-15-21/h8-20,23,26-27H,7H2,1-6H3
InChIKeyVGHVFWUDJYZQBB-UHFFFAOYSA-N
MW412.62 g/mol
LogP7.00
Rot. Bonds4

About 8-butan-2-yl-5-tert-butyl-8-methyl-2,3-diphenyl-5,8a-dihydro-4aH-quinoxaline

8-butan-2-yl-5-tert-butyl-8-methyl-2,3-diphenyl-5,8a-dihydro-4aH-quinoxaline (PubChem CID 123766942) has the molecular formula C29H36N2 and a molecular weight of 412.62 g/mol. Its IUPAC name is 8-butan-2-yl-5-tert-butyl-8-methyl-2,3-diphenyl-5,8a-dihydro-4aH-quinoxaline.

Molecular Properties

Compound Name8-butan-2-yl-5-tert-butyl-8-methyl-2,3-diphenyl-5,8a-dihydro-4aH-quinoxaline
PubChem CID123766942
Molecular FormulaC29H36N2
Molecular Weight412.62 g/mol
Exact Mass412.29
IUPAC Name8-butan-2-yl-5-tert-butyl-8-methyl-2,3-diphenyl-5,8a-dihydro-4aH-quinoxaline
SMILESCCC(C)C1(C)C=CC(C(C)(C)C)C2N=C(c3ccccc3)C(c3ccccc3)=NC21
InChIInChI=1S/C29H36N2/c1-7-20(2)29(6)19-18-23(28(3,4)5)26-27(29)31-25(22-16-12-9-13-17-22)24(30-26)21-14-10-8-11-15-21/h8-20,23,26-27H,7H2,1-6H3
InChIKeyVGHVFWUDJYZQBB-UHFFFAOYSA-N
XLogP7.00
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.62
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 8-butan-2-yl-5-tert-butyl-8-methyl-2,3-diphenyl-5,8a-dihydro-4aH-quinoxaline with MolForge

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Related Compounds

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CID 110192115
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CID 101048753
toluene;2,2,4-trimethyl-3-methylidenehexane
CID 143153618
[2-iodo-1-(1,1,1-trifluoropropan-2-yloxy)ethyl]benzene
CID 114774573
2-(2-phenylphenoxy)-N-propan-2-ylbutan-1-amine
CID 62449487
tert-butyl-pentan-3-yloxy-diphenylsilane
CID 58776136
(3,4-dimethyl-2-phenylhexan-2-yl)benzene
CID 154351099
1,2,2-triethyl-4,5-diphenylimidazol-1-ium iodide
CID 13117565
4-butan-2-yl-4-hydroxy-2-phenyl-3-propan-2-yloxycyclobut-2-en-1-one
CID 10061911
(3S)-7-iodo-3-pentan-3-yl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
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bis(1,1'-biphenyl);chromium(3+);triiodide
CID 163778022
2-(2-butan-2-yloxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 79662122

Frequently Asked Questions

What is the IUPAC name of 8-butan-2-yl-5-tert-butyl-8-methyl-2,3-diphenyl-5,8a-dihydro-4aH-quinoxaline?
The IUPAC name of 8-butan-2-yl-5-tert-butyl-8-methyl-2,3-diphenyl-5,8a-dihydro-4aH-quinoxaline (CID 123766942) is 8-butan-2-yl-5-tert-butyl-8-methyl-2,3-diphenyl-5,8a-dihydro-4aH-quinoxaline.
What is the SMILES notation for 8-butan-2-yl-5-tert-butyl-8-methyl-2,3-diphenyl-5,8a-dihydro-4aH-quinoxaline?
The canonical SMILES for 8-butan-2-yl-5-tert-butyl-8-methyl-2,3-diphenyl-5,8a-dihydro-4aH-quinoxaline is CCC(C)C1(C)C=CC(C(C)(C)C)C2N=C(c3ccccc3)C(c3ccccc3)=NC21.
What is the InChIKey of 8-butan-2-yl-5-tert-butyl-8-methyl-2,3-diphenyl-5,8a-dihydro-4aH-quinoxaline?
The InChIKey is VGHVFWUDJYZQBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2/c1-7-20(2)29(6)19-18-23(28(3,4)5)26-27(29)31-25(22-16-12-9-13-17-22)24(30-26)21-14-10-8-11-15-21/h8-20,23,26-27H,7H2,1-6H3.
What are the key properties of 8-butan-2-yl-5-tert-butyl-8-methyl-2,3-diphenyl-5,8a-dihydro-4aH-quinoxaline?
8-butan-2-yl-5-tert-butyl-8-methyl-2,3-diphenyl-5,8a-dihydro-4aH-quinoxaline has a molecular weight of 412.62 g/mol, XLogP of 7.00, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-butan-2-yl-5-tert-butyl-8-methyl-2,3-diphenyl-5,8a-dihydro-4aH-quinoxaline is sourced from PubChem (CID 123766942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).