1-tert-butylcyclopenta-1,3-diene;4-tert-butyl-2H-pyrrole;5-tert-butyl-2H-pyrrole

C25H40N2 — CID 159900918

IUPAC1-tert-butylcyclopenta-1,3-diene;4-tert-butyl-2H-pyrrole;5-tert-butyl-2H-pyrrole
SMILESCC(C)(C)C1=CC=CC1.CC(C)(C)C1=CCN=C1.CC(C)(C)C1=NCC=C1
InChIInChI=1S/C9H14.2C8H13N/c1-9(2,3)8-6-4-5-7-8;1-8(2,3)7-4-5-9-6-7;1-8(2,3)7-5-4-6-9-7/h4-6H,7H2,1-3H3;4,6H,5H2,1-3H3;4-5H,6H2,1-3H3
InChIKeyNVYFNPIFVKVQGU-UHFFFAOYSA-N
MW368.61 g/mol
LogP7.01
Rot. Bonds

About 1-tert-butylcyclopenta-1,3-diene;4-tert-butyl-2H-pyrrole;5-tert-butyl-2H-pyrrole

1-tert-butylcyclopenta-1,3-diene;4-tert-butyl-2H-pyrrole;5-tert-butyl-2H-pyrrole (PubChem CID 159900918) has the molecular formula C25H40N2 and a molecular weight of 368.61 g/mol. Its IUPAC name is 1-tert-butylcyclopenta-1,3-diene;4-tert-butyl-2H-pyrrole;5-tert-butyl-2H-pyrrole.

Molecular Properties

Compound Name1-tert-butylcyclopenta-1,3-diene;4-tert-butyl-2H-pyrrole;5-tert-butyl-2H-pyrrole
PubChem CID159900918
Molecular FormulaC25H40N2
Molecular Weight368.61 g/mol
Exact Mass368.32
IUPAC Name1-tert-butylcyclopenta-1,3-diene;4-tert-butyl-2H-pyrrole;5-tert-butyl-2H-pyrrole
SMILESCC(C)(C)C1=CC=CC1.CC(C)(C)C1=CCN=C1.CC(C)(C)C1=NCC=C1
InChIInChI=1S/C9H14.2C8H13N/c1-9(2,3)8-6-4-5-7-8;1-8(2,3)7-4-5-9-6-7;1-8(2,3)7-5-4-6-9-7/h4-6H,7H2,1-3H3;4,6H,5H2,1-3H3;4-5H,6H2,1-3H3
InChIKeyNVYFNPIFVKVQGU-UHFFFAOYSA-N
XLogP7.01
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.61
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-tert-butylcyclopenta-1,3-diene;4-tert-butyl-2H-pyrrole;5-tert-butyl-2H-pyrrole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-tert-butylcyclopenta-1,3-diene;dichlorozirconium
CID 175242307
4-tert-butyl-2H-pyrrole;5-tert-butyl-2H-pyrrole;5-tert-butyl-3H-pyrrole;4-tert-butyl-2H-triazole;5-tert-butyl-3H-1,2,4-triazole;methane
CID 159470342
1-tert-butyl-4-(3-methylpentan-3-yl)cyclohepta-1,3,5-triene
CID 142912558
(2Z,4E,6Z)-7-tert-butyl-2-ethylidene-3H-azocine
CID 123294468
3-tert-butylcyclohexa-2,5-dien-1-one;ethane
CID 91497487
1-(4-tert-butylcyclohepta-1,3,6-trien-1-yl)ethenamine;ethene
CID 145194780
1-tert-butylcyclopenta-1,3-diene;bis(2-tert-butylcyclopenta-1,3-diene);2-tert-butylfuran;bis(3-tert-butylfuran);2-tert-butyl-1,3-oxazole;3-tert-butyl-1,2-oxazole;4-tert-butyl-1,3-oxazole;5-tert-butyl-1,2-oxazole;5-tert-butyl-1,3-oxazole;2-tert-butyl-3H-pyrrole;5-tert-butyl-2H-pyrrole;5-tert-butyl-3H-pyrrole;2-tert-butylthiophene;3-tert-butylthiophene;1-propan-2-ylpyrazole
CID 161359977
6-tert-butyl-2,5-dihydropyridine;methane
CID 157395266
6-tert-butyl-2-methyl-3H-azepine
CID 123220382
3-tert-butyl-4H-pyran
CID 167154737
3-cyclopenta-1,3-dien-1-yl-3-methoxy-2-methylbutan-2-ol
CID 173147440
4,4-di(cyclopenta-1,3-dien-1-yl)pentanamide
CID 157445420

Frequently Asked Questions

What is the IUPAC name of 1-tert-butylcyclopenta-1,3-diene;4-tert-butyl-2H-pyrrole;5-tert-butyl-2H-pyrrole?
The IUPAC name of 1-tert-butylcyclopenta-1,3-diene;4-tert-butyl-2H-pyrrole;5-tert-butyl-2H-pyrrole (CID 159900918) is 1-tert-butylcyclopenta-1,3-diene;4-tert-butyl-2H-pyrrole;5-tert-butyl-2H-pyrrole.
What is the SMILES notation for 1-tert-butylcyclopenta-1,3-diene;4-tert-butyl-2H-pyrrole;5-tert-butyl-2H-pyrrole?
The canonical SMILES for 1-tert-butylcyclopenta-1,3-diene;4-tert-butyl-2H-pyrrole;5-tert-butyl-2H-pyrrole is CC(C)(C)C1=CC=CC1.CC(C)(C)C1=CCN=C1.CC(C)(C)C1=NCC=C1.
What is the InChIKey of 1-tert-butylcyclopenta-1,3-diene;4-tert-butyl-2H-pyrrole;5-tert-butyl-2H-pyrrole?
The InChIKey is NVYFNPIFVKVQGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14.2C8H13N/c1-9(2,3)8-6-4-5-7-8;1-8(2,3)7-4-5-9-6-7;1-8(2,3)7-5-4-6-9-7/h4-6H,7H2,1-3H3;4,6H,5H2,1-3H3;4-5H,6H2,1-3H3.
What are the key properties of 1-tert-butylcyclopenta-1,3-diene;4-tert-butyl-2H-pyrrole;5-tert-butyl-2H-pyrrole?
1-tert-butylcyclopenta-1,3-diene;4-tert-butyl-2H-pyrrole;5-tert-butyl-2H-pyrrole has a molecular weight of 368.61 g/mol, XLogP of 7.01, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylcyclopenta-1,3-diene;4-tert-butyl-2H-pyrrole;5-tert-butyl-2H-pyrrole is sourced from PubChem (CID 159900918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).