3-(3-tert-butylcyclopenta-1,3-dien-1-yl)-2-methyl-4-propan-2-ylidene-1H-cyclopenta[b]pyrrole

C20H25N — CID 57320820

IUPAC3-(3-tert-butylcyclopenta-1,3-dien-1-yl)-2-methyl-4-propan-2-ylidene-1H-cyclopenta[b]pyrrole
SMILESCC(C)=C1C=Cc2[nH]c(C)c(C3=CC(C(C)(C)C)=CC3)c21
InChIInChI=1S/C20H25N/c1-12(2)16-9-10-17-19(16)18(13(3)21-17)14-7-8-15(11-14)20(4,5)6/h8-11,21H,7H2,1-6H3
InChIKeyCZTXIJQCTCOTHR-UHFFFAOYSA-N
MW279.43 g/mol
LogP5.90
Rot. Bonds1

About 3-(3-tert-butylcyclopenta-1,3-dien-1-yl)-2-methyl-4-propan-2-ylidene-1H-cyclopenta[b]pyrrole

3-(3-tert-butylcyclopenta-1,3-dien-1-yl)-2-methyl-4-propan-2-ylidene-1H-cyclopenta[b]pyrrole (PubChem CID 57320820) has the molecular formula C20H25N and a molecular weight of 279.43 g/mol. Its IUPAC name is 3-(3-tert-butylcyclopenta-1,3-dien-1-yl)-2-methyl-4-propan-2-ylidene-1H-cyclopenta[b]pyrrole.

Molecular Properties

Compound Name3-(3-tert-butylcyclopenta-1,3-dien-1-yl)-2-methyl-4-propan-2-ylidene-1H-cyclopenta[b]pyrrole
PubChem CID57320820
Molecular FormulaC20H25N
Molecular Weight279.43 g/mol
Exact Mass279.20
IUPAC Name3-(3-tert-butylcyclopenta-1,3-dien-1-yl)-2-methyl-4-propan-2-ylidene-1H-cyclopenta[b]pyrrole
SMILESCC(C)=C1C=Cc2[nH]c(C)c(C3=CC(C(C)(C)C)=CC3)c21
InChIInChI=1S/C20H25N/c1-12(2)16-9-10-17-19(16)18(13(3)21-17)14-7-8-15(11-14)20(4,5)6/h8-11,21H,7H2,1-6H3
InChIKeyCZTXIJQCTCOTHR-UHFFFAOYSA-N
XLogP5.90
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500279.43
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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Related Compounds

1-(3-tert-butylcyclopenta-1,3-dien-1-yl)-2-propan-2-ylidenefluorene
CID 22149518
1-tert-butyl-4-(3-tert-butylcyclopenta-1,3-dien-1-yl)cyclopenta-1,3-diene
CID 153499449
1-[2-(3-tert-butylcyclopenta-1,3-dien-1-yl)-5-chlorophenyl]ethanone
CID 68547230
1-(3-tert-butylcyclopenta-1,3-dien-1-yl)propan-2-one
CID 143865509
3,6-ditert-butyl-2-(3-tert-butylcyclopenta-1,3-dien-1-yl)-1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium
CID 173230952
5-tert-butyl-3-ethyl-2-methylcyclohepta-1,3,5-triene
CID 91336827
2-tert-butylcyclohexa-1,3-diene;phosphane
CID 159538716
2-[2,3-dimethyl-3-(3-propan-2-ylidenecyclopenta-1,4-dien-1-yl)butan-2-yl]-5-propan-2-ylidenecyclopenta-1,3-diene
CID 14939026
1,2-dimethyl-5-propan-2-ylidenecyclopenta-1,3-diene
CID 19033295
9-tert-butyl-2,2,6,6-tetrakis(trifluoromethyl)-3,5-dioxa-4-phosphatricyclo[5.3.1.04,11]undeca-1(10),8-diene
CID 177465424
6-tert-butyl-2-methyl-3H-azepine
CID 123220382
(1E)-1-(3-tert-butylcyclopenta-2,4-dien-1-ylidene)-N,N-dimethylethanamine
CID 134897947

Frequently Asked Questions

What is the IUPAC name of 3-(3-tert-butylcyclopenta-1,3-dien-1-yl)-2-methyl-4-propan-2-ylidene-1H-cyclopenta[b]pyrrole?
The IUPAC name of 3-(3-tert-butylcyclopenta-1,3-dien-1-yl)-2-methyl-4-propan-2-ylidene-1H-cyclopenta[b]pyrrole (CID 57320820) is 3-(3-tert-butylcyclopenta-1,3-dien-1-yl)-2-methyl-4-propan-2-ylidene-1H-cyclopenta[b]pyrrole.
What is the SMILES notation for 3-(3-tert-butylcyclopenta-1,3-dien-1-yl)-2-methyl-4-propan-2-ylidene-1H-cyclopenta[b]pyrrole?
The canonical SMILES for 3-(3-tert-butylcyclopenta-1,3-dien-1-yl)-2-methyl-4-propan-2-ylidene-1H-cyclopenta[b]pyrrole is CC(C)=C1C=Cc2[nH]c(C)c(C3=CC(C(C)(C)C)=CC3)c21.
What is the InChIKey of 3-(3-tert-butylcyclopenta-1,3-dien-1-yl)-2-methyl-4-propan-2-ylidene-1H-cyclopenta[b]pyrrole?
The InChIKey is CZTXIJQCTCOTHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N/c1-12(2)16-9-10-17-19(16)18(13(3)21-17)14-7-8-15(11-14)20(4,5)6/h8-11,21H,7H2,1-6H3.
What are the key properties of 3-(3-tert-butylcyclopenta-1,3-dien-1-yl)-2-methyl-4-propan-2-ylidene-1H-cyclopenta[b]pyrrole?
3-(3-tert-butylcyclopenta-1,3-dien-1-yl)-2-methyl-4-propan-2-ylidene-1H-cyclopenta[b]pyrrole has a molecular weight of 279.43 g/mol, XLogP of 5.90, 1 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-tert-butylcyclopenta-1,3-dien-1-yl)-2-methyl-4-propan-2-ylidene-1H-cyclopenta[b]pyrrole is sourced from PubChem (CID 57320820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).