5,7-ditert-butyl-3-(4-phenylphenyl)-1H-cyclohepta[b]pyrrol-6-one

C29H31NO — CID 162374267

IUPAC5,7-ditert-butyl-3-(4-phenylphenyl)-1H-cyclohepta[b]pyrrol-6-one
SMILESCC(C)(C)c1cc2[nH]cc(-c3ccc(-c4ccccc4)cc3)c2cc(C(C)(C)C)c1=O
InChIInChI=1S/C29H31NO/c1-28(2,3)24-16-22-23(18-30-26(22)17-25(27(24)31)29(4,5)6)21-14-12-20(13-15-21)19-10-8-7-9-11-19/h7-18,30H,1-6H3
InChIKeyPEASMDUKGGFKJZ-UHFFFAOYSA-N
MW409.57 g/mol
LogP7.46
Rot. Bonds2

About 5,7-ditert-butyl-3-(4-phenylphenyl)-1H-cyclohepta[b]pyrrol-6-one

5,7-ditert-butyl-3-(4-phenylphenyl)-1H-cyclohepta[b]pyrrol-6-one (PubChem CID 162374267) has the molecular formula C29H31NO and a molecular weight of 409.57 g/mol. Its IUPAC name is 5,7-ditert-butyl-3-(4-phenylphenyl)-1H-cyclohepta[b]pyrrol-6-one.

Molecular Properties

Compound Name5,7-ditert-butyl-3-(4-phenylphenyl)-1H-cyclohepta[b]pyrrol-6-one
PubChem CID162374267
Molecular FormulaC29H31NO
Molecular Weight409.57 g/mol
Exact Mass409.24
IUPAC Name5,7-ditert-butyl-3-(4-phenylphenyl)-1H-cyclohepta[b]pyrrol-6-one
SMILESCC(C)(C)c1cc2[nH]cc(-c3ccc(-c4ccccc4)cc3)c2cc(C(C)(C)C)c1=O
InChIInChI=1S/C29H31NO/c1-28(2,3)24-16-22-23(18-30-26(22)17-25(27(24)31)29(4,5)6)21-14-12-20(13-15-21)19-10-8-7-9-11-19/h7-18,30H,1-6H3
InChIKeyPEASMDUKGGFKJZ-UHFFFAOYSA-N
XLogP7.46
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.57
LogP ≤ 57.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5,7-ditert-butyl-3-(4-phenylphenyl)-1H-cyclohepta[b]pyrrol-6-one?
The IUPAC name of 5,7-ditert-butyl-3-(4-phenylphenyl)-1H-cyclohepta[b]pyrrol-6-one (CID 162374267) is 5,7-ditert-butyl-3-(4-phenylphenyl)-1H-cyclohepta[b]pyrrol-6-one.
What is the SMILES notation for 5,7-ditert-butyl-3-(4-phenylphenyl)-1H-cyclohepta[b]pyrrol-6-one?
The canonical SMILES for 5,7-ditert-butyl-3-(4-phenylphenyl)-1H-cyclohepta[b]pyrrol-6-one is CC(C)(C)c1cc2[nH]cc(-c3ccc(-c4ccccc4)cc3)c2cc(C(C)(C)C)c1=O.
What is the InChIKey of 5,7-ditert-butyl-3-(4-phenylphenyl)-1H-cyclohepta[b]pyrrol-6-one?
The InChIKey is PEASMDUKGGFKJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO/c1-28(2,3)24-16-22-23(18-30-26(22)17-25(27(24)31)29(4,5)6)21-14-12-20(13-15-21)19-10-8-7-9-11-19/h7-18,30H,1-6H3.
What are the key properties of 5,7-ditert-butyl-3-(4-phenylphenyl)-1H-cyclohepta[b]pyrrol-6-one?
5,7-ditert-butyl-3-(4-phenylphenyl)-1H-cyclohepta[b]pyrrol-6-one has a molecular weight of 409.57 g/mol, XLogP of 7.46, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-ditert-butyl-3-(4-phenylphenyl)-1H-cyclohepta[b]pyrrol-6-one is sourced from PubChem (CID 162374267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).