5-tert-butyl-3-[(E)-3,3-dimethylbut-1-enyl]-1-ethyl-5-methyl-2-[(Z)-prop-1-enyl]cyclohepta[b]pyrrole

C25H37N — CID 166788161

IUPAC5-tert-butyl-3-[(E)-3,3-dimethylbut-1-enyl]-1-ethyl-5-methyl-2-[(Z)-prop-1-enyl]cyclohepta[b]pyrrole
SMILESC/C=C\c1c(/C=C/C(C)(C)C)c2c(n1CC)=CC=CC(C)(C(C)(C)C)C=2
InChIInChI=1S/C25H37N/c1-10-13-21-19(15-17-23(3,4)5)20-18-25(9,24(6,7)8)16-12-14-22(20)26(21)11-2/h10,12-18H,11H2,1-9H3/b13-10-,17-15+
InChIKeyKNSYRVHTRIFICE-UNJTWJBDSA-N
MW351.58 g/mol
LogP5.78
Rot. Bonds3

About 5-tert-butyl-3-[(E)-3,3-dimethylbut-1-enyl]-1-ethyl-5-methyl-2-[(Z)-prop-1-enyl]cyclohepta[b]pyrrole

5-tert-butyl-3-[(E)-3,3-dimethylbut-1-enyl]-1-ethyl-5-methyl-2-[(Z)-prop-1-enyl]cyclohepta[b]pyrrole (PubChem CID 166788161) has the molecular formula C25H37N and a molecular weight of 351.58 g/mol. Its IUPAC name is 5-tert-butyl-3-[(E)-3,3-dimethylbut-1-enyl]-1-ethyl-5-methyl-2-[(Z)-prop-1-enyl]cyclohepta[b]pyrrole.

Molecular Properties

Compound Name5-tert-butyl-3-[(E)-3,3-dimethylbut-1-enyl]-1-ethyl-5-methyl-2-[(Z)-prop-1-enyl]cyclohepta[b]pyrrole
PubChem CID166788161
Molecular FormulaC25H37N
Molecular Weight351.58 g/mol
Exact Mass351.29
IUPAC Name5-tert-butyl-3-[(E)-3,3-dimethylbut-1-enyl]-1-ethyl-5-methyl-2-[(Z)-prop-1-enyl]cyclohepta[b]pyrrole
SMILESC/C=C\c1c(/C=C/C(C)(C)C)c2c(n1CC)=CC=CC(C)(C(C)(C)C)C=2
InChIInChI=1S/C25H37N/c1-10-13-21-19(15-17-23(3,4)5)20-18-25(9,24(6,7)8)16-12-14-22(20)26(21)11-2/h10,12-18H,11H2,1-9H3/b13-10-,17-15+
InChIKeyKNSYRVHTRIFICE-UNJTWJBDSA-N
XLogP5.78
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.58
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-[(E)-3,3-dimethylbut-1-enyl]-1-ethyl-5-methyl-2-[(Z)-prop-1-enyl]cyclohepta[b]pyrrole?
The IUPAC name of 5-tert-butyl-3-[(E)-3,3-dimethylbut-1-enyl]-1-ethyl-5-methyl-2-[(Z)-prop-1-enyl]cyclohepta[b]pyrrole (CID 166788161) is 5-tert-butyl-3-[(E)-3,3-dimethylbut-1-enyl]-1-ethyl-5-methyl-2-[(Z)-prop-1-enyl]cyclohepta[b]pyrrole.
What is the SMILES notation for 5-tert-butyl-3-[(E)-3,3-dimethylbut-1-enyl]-1-ethyl-5-methyl-2-[(Z)-prop-1-enyl]cyclohepta[b]pyrrole?
The canonical SMILES for 5-tert-butyl-3-[(E)-3,3-dimethylbut-1-enyl]-1-ethyl-5-methyl-2-[(Z)-prop-1-enyl]cyclohepta[b]pyrrole is C/C=C\c1c(/C=C/C(C)(C)C)c2c(n1CC)=CC=CC(C)(C(C)(C)C)C=2.
What is the InChIKey of 5-tert-butyl-3-[(E)-3,3-dimethylbut-1-enyl]-1-ethyl-5-methyl-2-[(Z)-prop-1-enyl]cyclohepta[b]pyrrole?
The InChIKey is KNSYRVHTRIFICE-UNJTWJBDSA-N. The full InChI is InChI=1S/C25H37N/c1-10-13-21-19(15-17-23(3,4)5)20-18-25(9,24(6,7)8)16-12-14-22(20)26(21)11-2/h10,12-18H,11H2,1-9H3/b13-10-,17-15+.
What are the key properties of 5-tert-butyl-3-[(E)-3,3-dimethylbut-1-enyl]-1-ethyl-5-methyl-2-[(Z)-prop-1-enyl]cyclohepta[b]pyrrole?
5-tert-butyl-3-[(E)-3,3-dimethylbut-1-enyl]-1-ethyl-5-methyl-2-[(Z)-prop-1-enyl]cyclohepta[b]pyrrole has a molecular weight of 351.58 g/mol, XLogP of 5.78, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-[(E)-3,3-dimethylbut-1-enyl]-1-ethyl-5-methyl-2-[(Z)-prop-1-enyl]cyclohepta[b]pyrrole is sourced from PubChem (CID 166788161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).