2-(2-cyclohepta-1,3,5-trien-1-ylthiophen-3-yl)-5-tritylfuran

C34H26OS — CID 101125562

IUPAC2-(2-cyclohepta-1,3,5-trien-1-ylthiophen-3-yl)-5-tritylfuran
SMILESC1=CC=C(c2sccc2-c2ccc(C(c3ccccc3)(c3ccccc3)c3ccccc3)o2)CC=C1
InChIInChI=1S/C34H26OS/c1-2-7-15-26(14-6-1)33-30(24-25-36-33)31-22-23-32(35-31)34(27-16-8-3-9-17-27,28-18-10-4-11-19-28)29-20-12-5-13-21-29/h1-14,16-25H,15H2
InChIKeyCCVMVDUXGUZEJD-UHFFFAOYSA-N
MW482.65 g/mol
LogP9.29
Rot. Bonds6

About 2-(2-cyclohepta-1,3,5-trien-1-ylthiophen-3-yl)-5-tritylfuran

2-(2-cyclohepta-1,3,5-trien-1-ylthiophen-3-yl)-5-tritylfuran (PubChem CID 101125562) has the molecular formula C34H26OS and a molecular weight of 482.65 g/mol. Its IUPAC name is 2-(2-cyclohepta-1,3,5-trien-1-ylthiophen-3-yl)-5-tritylfuran.

Molecular Properties

Compound Name2-(2-cyclohepta-1,3,5-trien-1-ylthiophen-3-yl)-5-tritylfuran
PubChem CID101125562
Molecular FormulaC34H26OS
Molecular Weight482.65 g/mol
Exact Mass482.17
IUPAC Name2-(2-cyclohepta-1,3,5-trien-1-ylthiophen-3-yl)-5-tritylfuran
SMILESC1=CC=C(c2sccc2-c2ccc(C(c3ccccc3)(c3ccccc3)c3ccccc3)o2)CC=C1
InChIInChI=1S/C34H26OS/c1-2-7-15-26(14-6-1)33-30(24-25-36-33)31-22-23-32(35-31)34(27-16-8-3-9-17-27,28-18-10-4-11-19-28)29-20-12-5-13-21-29/h1-14,16-25H,15H2
InChIKeyCCVMVDUXGUZEJD-UHFFFAOYSA-N
XLogP9.29
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.65
LogP ≤ 59.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclohepta-1,3,5-trien-1-ylthiophen-3-yl)-5-tritylfuran?
The IUPAC name of 2-(2-cyclohepta-1,3,5-trien-1-ylthiophen-3-yl)-5-tritylfuran (CID 101125562) is 2-(2-cyclohepta-1,3,5-trien-1-ylthiophen-3-yl)-5-tritylfuran.
What is the SMILES notation for 2-(2-cyclohepta-1,3,5-trien-1-ylthiophen-3-yl)-5-tritylfuran?
The canonical SMILES for 2-(2-cyclohepta-1,3,5-trien-1-ylthiophen-3-yl)-5-tritylfuran is C1=CC=C(c2sccc2-c2ccc(C(c3ccccc3)(c3ccccc3)c3ccccc3)o2)CC=C1.
What is the InChIKey of 2-(2-cyclohepta-1,3,5-trien-1-ylthiophen-3-yl)-5-tritylfuran?
The InChIKey is CCVMVDUXGUZEJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26OS/c1-2-7-15-26(14-6-1)33-30(24-25-36-33)31-22-23-32(35-31)34(27-16-8-3-9-17-27,28-18-10-4-11-19-28)29-20-12-5-13-21-29/h1-14,16-25H,15H2.
What are the key properties of 2-(2-cyclohepta-1,3,5-trien-1-ylthiophen-3-yl)-5-tritylfuran?
2-(2-cyclohepta-1,3,5-trien-1-ylthiophen-3-yl)-5-tritylfuran has a molecular weight of 482.65 g/mol, XLogP of 9.29, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclohepta-1,3,5-trien-1-ylthiophen-3-yl)-5-tritylfuran is sourced from PubChem (CID 101125562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).