7-tert-butyl-7-methyl-3-phenylcyclohepta-1,3,5-triene

C18H22 — CID 143426144

IUPAC7-tert-butyl-7-methyl-3-phenylcyclohepta-1,3,5-triene
SMILESCC(C)(C)C1(C)C=CC=C(c2ccccc2)C=C1
InChIInChI=1S/C18H22/c1-17(2,3)18(4)13-8-11-16(12-14-18)15-9-6-5-7-10-15/h5-14H,1-4H3
InChIKeyUGJHIRXWBHABFU-UHFFFAOYSA-N
MW238.37 g/mol
LogP5.25
Rot. Bonds1

About 7-tert-butyl-7-methyl-3-phenylcyclohepta-1,3,5-triene

7-tert-butyl-7-methyl-3-phenylcyclohepta-1,3,5-triene (PubChem CID 143426144) has the molecular formula C18H22 and a molecular weight of 238.37 g/mol. Its IUPAC name is 7-tert-butyl-7-methyl-3-phenylcyclohepta-1,3,5-triene.

Molecular Properties

Compound Name7-tert-butyl-7-methyl-3-phenylcyclohepta-1,3,5-triene
PubChem CID143426144
Molecular FormulaC18H22
Molecular Weight238.37 g/mol
Exact Mass238.17
IUPAC Name7-tert-butyl-7-methyl-3-phenylcyclohepta-1,3,5-triene
SMILESCC(C)(C)C1(C)C=CC=C(c2ccccc2)C=C1
InChIInChI=1S/C18H22/c1-17(2,3)18(4)13-8-11-16(12-14-18)15-9-6-5-7-10-15/h5-14H,1-4H3
InChIKeyUGJHIRXWBHABFU-UHFFFAOYSA-N
XLogP5.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500238.37
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-methyl-4-phenylcyclohepta-2,4,6-trien-1-ol
CID 145162638
4-(3,5-diphenylphenyl)-1-methylcyclohepta-2,4,6-trien-1-amine
CID 146580162
7-(ethoxymethyl)-7-methyl-3-phenylcyclohepta-1,3,5-triene
CID 148559000
cyclobutadienylbenzene
CID 86042442
7-methyl-7-[4-[(4R)-4-methylcyclohepta-1,6-dien-1-yl]cyclohepta-3,5-dien-1-yl]-3-phenylcyclohepta-1,3,5-triene
CID 171619886
7-tert-butyl-7-methylcyclohepta-1,3,5-triene
CID 90813280
5-bromo-5-tert-butyl-2-phenylcyclohexa-1,3-diene
CID 170991905
5-tert-butyl-5-chloro-2-phenylcyclohexa-1,3-diene
CID 175021722
2-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-4,6-diphenylpyridine
CID 138481846
(5,5-dimethylcyclopenta-1,3-dien-1-yl)benzene
CID 140580358
1,4-bis(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)naphthalene
CID 144703387
1-methyl-4-[4-(3-methylphenyl)-6-phenyl-1,3,5-triazin-2-yl]cyclohepta-2,4,6-trien-1-amine
CID 138481842

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-7-methyl-3-phenylcyclohepta-1,3,5-triene?
The IUPAC name of 7-tert-butyl-7-methyl-3-phenylcyclohepta-1,3,5-triene (CID 143426144) is 7-tert-butyl-7-methyl-3-phenylcyclohepta-1,3,5-triene.
What is the SMILES notation for 7-tert-butyl-7-methyl-3-phenylcyclohepta-1,3,5-triene?
The canonical SMILES for 7-tert-butyl-7-methyl-3-phenylcyclohepta-1,3,5-triene is CC(C)(C)C1(C)C=CC=C(c2ccccc2)C=C1.
What is the InChIKey of 7-tert-butyl-7-methyl-3-phenylcyclohepta-1,3,5-triene?
The InChIKey is UGJHIRXWBHABFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22/c1-17(2,3)18(4)13-8-11-16(12-14-18)15-9-6-5-7-10-15/h5-14H,1-4H3.
What are the key properties of 7-tert-butyl-7-methyl-3-phenylcyclohepta-1,3,5-triene?
7-tert-butyl-7-methyl-3-phenylcyclohepta-1,3,5-triene has a molecular weight of 238.37 g/mol, XLogP of 5.25, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-7-methyl-3-phenylcyclohepta-1,3,5-triene is sourced from PubChem (CID 143426144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).