2,4-bis(4-tert-butylphenyl)-6,7-dihydrothieno[3,2-c]pyridine;2,4-bis(4-tert-butylphenyl)thieno[3,2-c]pyridine;methane

C55H64N2S2 — CID 162173615

IUPAC2,4-bis(4-tert-butylphenyl)-6,7-dihydrothieno[3,2-c]pyridine;2,4-bis(4-tert-butylphenyl)thieno[3,2-c]pyridine;methane
SMILESC.CC(C)(C)c1ccc(-c2cc3c(-c4ccc(C(C)(C)C)cc4)nccc3s2)cc1.CC(C)(C)c1ccc(C2=NCCc3sc(-c4ccc(C(C)(C)C)cc4)cc32)cc1
InChIInChI=1S/C27H31NS.C27H29NS.CH4/c2*1-26(2,3)20-11-7-18(8-12-20)24-17-22-23(29-24)15-16-28-25(22)19-9-13-21(14-10-19)27(4,5)6;/h7-14,17H,15-16H2,1-6H3;7-17H,1-6H3;1H4
InChIKeyZOCLIEIQOGGLND-UHFFFAOYSA-N
MW817.27 g/mol
LogP16.26
Rot. Bonds4

About 2,4-bis(4-tert-butylphenyl)-6,7-dihydrothieno[3,2-c]pyridine;2,4-bis(4-tert-butylphenyl)thieno[3,2-c]pyridine;methane

2,4-bis(4-tert-butylphenyl)-6,7-dihydrothieno[3,2-c]pyridine;2,4-bis(4-tert-butylphenyl)thieno[3,2-c]pyridine;methane (PubChem CID 162173615) has the molecular formula C55H64N2S2 and a molecular weight of 817.27 g/mol. Its IUPAC name is 2,4-bis(4-tert-butylphenyl)-6,7-dihydrothieno[3,2-c]pyridine;2,4-bis(4-tert-butylphenyl)thieno[3,2-c]pyridine;methane.

Molecular Properties

Compound Name2,4-bis(4-tert-butylphenyl)-6,7-dihydrothieno[3,2-c]pyridine;2,4-bis(4-tert-butylphenyl)thieno[3,2-c]pyridine;methane
PubChem CID162173615
Molecular FormulaC55H64N2S2
Molecular Weight817.27 g/mol
Exact Mass816.45
IUPAC Name2,4-bis(4-tert-butylphenyl)-6,7-dihydrothieno[3,2-c]pyridine;2,4-bis(4-tert-butylphenyl)thieno[3,2-c]pyridine;methane
SMILESC.CC(C)(C)c1ccc(-c2cc3c(-c4ccc(C(C)(C)C)cc4)nccc3s2)cc1.CC(C)(C)c1ccc(C2=NCCc3sc(-c4ccc(C(C)(C)C)cc4)cc32)cc1
InChIInChI=1S/C27H31NS.C27H29NS.CH4/c2*1-26(2,3)20-11-7-18(8-12-20)24-17-22-23(29-24)15-16-28-25(22)19-9-13-21(14-10-19)27(4,5)6;/h7-14,17H,15-16H2,1-6H3;7-17H,1-6H3;1H4
InChIKeyZOCLIEIQOGGLND-UHFFFAOYSA-N
XLogP16.26
TPSA25.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.27
LogP ≤ 516.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2,4-bis(4-tert-butylphenyl)-6,7-dihydrothieno[3,2-c]pyridine;2,4-bis(4-tert-butylphenyl)thieno[3,2-c]pyridine;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis(4-tert-butylphenyl)-6,7-dihydrothieno[3,2-c]pyridine;2,4-bis(4-tert-butylphenyl)thieno[3,2-c]pyridine;methane?
The IUPAC name of 2,4-bis(4-tert-butylphenyl)-6,7-dihydrothieno[3,2-c]pyridine;2,4-bis(4-tert-butylphenyl)thieno[3,2-c]pyridine;methane (CID 162173615) is 2,4-bis(4-tert-butylphenyl)-6,7-dihydrothieno[3,2-c]pyridine;2,4-bis(4-tert-butylphenyl)thieno[3,2-c]pyridine;methane.
What is the SMILES notation for 2,4-bis(4-tert-butylphenyl)-6,7-dihydrothieno[3,2-c]pyridine;2,4-bis(4-tert-butylphenyl)thieno[3,2-c]pyridine;methane?
The canonical SMILES for 2,4-bis(4-tert-butylphenyl)-6,7-dihydrothieno[3,2-c]pyridine;2,4-bis(4-tert-butylphenyl)thieno[3,2-c]pyridine;methane is C.CC(C)(C)c1ccc(-c2cc3c(-c4ccc(C(C)(C)C)cc4)nccc3s2)cc1.CC(C)(C)c1ccc(C2=NCCc3sc(-c4ccc(C(C)(C)C)cc4)cc32)cc1.
What is the InChIKey of 2,4-bis(4-tert-butylphenyl)-6,7-dihydrothieno[3,2-c]pyridine;2,4-bis(4-tert-butylphenyl)thieno[3,2-c]pyridine;methane?
The InChIKey is ZOCLIEIQOGGLND-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NS.C27H29NS.CH4/c2*1-26(2,3)20-11-7-18(8-12-20)24-17-22-23(29-24)15-16-28-25(22)19-9-13-21(14-10-19)27(4,5)6;/h7-14,17H,15-16H2,1-6H3;7-17H,1-6H3;1H4.
What are the key properties of 2,4-bis(4-tert-butylphenyl)-6,7-dihydrothieno[3,2-c]pyridine;2,4-bis(4-tert-butylphenyl)thieno[3,2-c]pyridine;methane?
2,4-bis(4-tert-butylphenyl)-6,7-dihydrothieno[3,2-c]pyridine;2,4-bis(4-tert-butylphenyl)thieno[3,2-c]pyridine;methane has a molecular weight of 817.27 g/mol, XLogP of 16.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(4-tert-butylphenyl)-6,7-dihydrothieno[3,2-c]pyridine;2,4-bis(4-tert-butylphenyl)thieno[3,2-c]pyridine;methane is sourced from PubChem (CID 162173615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).