4-tert-butyl-1-[[5-methyl-4-(4-phenylcyclopenta-1,4-dien-1-yl)cyclopenta-1,3-dien-1-yl]methyl]-2-prop-1-en-2-ylbenzene

C31H34 — CID 58674037

IUPAC4-tert-butyl-1-[[5-methyl-4-(4-phenylcyclopenta-1,4-dien-1-yl)cyclopenta-1,3-dien-1-yl]methyl]-2-prop-1-en-2-ylbenzene
SMILESC=C(C)c1cc(C(C)(C)C)ccc1CC1=CC=C(C2=CCC(c3ccccc3)=C2)C1C
InChIInChI=1S/C31H34/c1-21(2)30-20-28(31(4,5)6)16-14-27(30)18-24-15-17-29(22(24)3)26-13-12-25(19-26)23-10-8-7-9-11-23/h7-11,13-17,19-20,22H,1,12,18H2,2-6H3
InChIKeyODDSOUXAPAKDSC-UHFFFAOYSA-N
MW406.61 g/mol
LogP8.48
Rot. Bonds5

About 4-tert-butyl-1-[[5-methyl-4-(4-phenylcyclopenta-1,4-dien-1-yl)cyclopenta-1,3-dien-1-yl]methyl]-2-prop-1-en-2-ylbenzene

4-tert-butyl-1-[[5-methyl-4-(4-phenylcyclopenta-1,4-dien-1-yl)cyclopenta-1,3-dien-1-yl]methyl]-2-prop-1-en-2-ylbenzene (PubChem CID 58674037) has the molecular formula C31H34 and a molecular weight of 406.61 g/mol. Its IUPAC name is 4-tert-butyl-1-[[5-methyl-4-(4-phenylcyclopenta-1,4-dien-1-yl)cyclopenta-1,3-dien-1-yl]methyl]-2-prop-1-en-2-ylbenzene.

Molecular Properties

Compound Name4-tert-butyl-1-[[5-methyl-4-(4-phenylcyclopenta-1,4-dien-1-yl)cyclopenta-1,3-dien-1-yl]methyl]-2-prop-1-en-2-ylbenzene
PubChem CID58674037
Molecular FormulaC31H34
Molecular Weight406.61 g/mol
Exact Mass406.27
IUPAC Name4-tert-butyl-1-[[5-methyl-4-(4-phenylcyclopenta-1,4-dien-1-yl)cyclopenta-1,3-dien-1-yl]methyl]-2-prop-1-en-2-ylbenzene
SMILESC=C(C)c1cc(C(C)(C)C)ccc1CC1=CC=C(C2=CCC(c3ccccc3)=C2)C1C
InChIInChI=1S/C31H34/c1-21(2)30-20-28(31(4,5)6)16-14-27(30)18-24-15-17-29(22(24)3)26-13-12-25(19-26)23-10-8-7-9-11-23/h7-11,13-17,19-20,22H,1,12,18H2,2-6H3
InChIKeyODDSOUXAPAKDSC-UHFFFAOYSA-N
XLogP8.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.61
LogP ≤ 58.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 4-tert-butyl-1-[[5-methyl-4-(4-phenylcyclopenta-1,4-dien-1-yl)cyclopenta-1,3-dien-1-yl]methyl]-2-prop-1-en-2-ylbenzene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-[[5-methyl-4-(4-phenylcyclopenta-1,4-dien-1-yl)cyclopenta-1,3-dien-1-yl]methyl]-2-prop-1-en-2-ylbenzene?
The IUPAC name of 4-tert-butyl-1-[[5-methyl-4-(4-phenylcyclopenta-1,4-dien-1-yl)cyclopenta-1,3-dien-1-yl]methyl]-2-prop-1-en-2-ylbenzene (CID 58674037) is 4-tert-butyl-1-[[5-methyl-4-(4-phenylcyclopenta-1,4-dien-1-yl)cyclopenta-1,3-dien-1-yl]methyl]-2-prop-1-en-2-ylbenzene.
What is the SMILES notation for 4-tert-butyl-1-[[5-methyl-4-(4-phenylcyclopenta-1,4-dien-1-yl)cyclopenta-1,3-dien-1-yl]methyl]-2-prop-1-en-2-ylbenzene?
The canonical SMILES for 4-tert-butyl-1-[[5-methyl-4-(4-phenylcyclopenta-1,4-dien-1-yl)cyclopenta-1,3-dien-1-yl]methyl]-2-prop-1-en-2-ylbenzene is C=C(C)c1cc(C(C)(C)C)ccc1CC1=CC=C(C2=CCC(c3ccccc3)=C2)C1C.
What is the InChIKey of 4-tert-butyl-1-[[5-methyl-4-(4-phenylcyclopenta-1,4-dien-1-yl)cyclopenta-1,3-dien-1-yl]methyl]-2-prop-1-en-2-ylbenzene?
The InChIKey is ODDSOUXAPAKDSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34/c1-21(2)30-20-28(31(4,5)6)16-14-27(30)18-24-15-17-29(22(24)3)26-13-12-25(19-26)23-10-8-7-9-11-23/h7-11,13-17,19-20,22H,1,12,18H2,2-6H3.
What are the key properties of 4-tert-butyl-1-[[5-methyl-4-(4-phenylcyclopenta-1,4-dien-1-yl)cyclopenta-1,3-dien-1-yl]methyl]-2-prop-1-en-2-ylbenzene?
4-tert-butyl-1-[[5-methyl-4-(4-phenylcyclopenta-1,4-dien-1-yl)cyclopenta-1,3-dien-1-yl]methyl]-2-prop-1-en-2-ylbenzene has a molecular weight of 406.61 g/mol, XLogP of 8.48, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-[[5-methyl-4-(4-phenylcyclopenta-1,4-dien-1-yl)cyclopenta-1,3-dien-1-yl]methyl]-2-prop-1-en-2-ylbenzene is sourced from PubChem (CID 58674037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).