acetylene;ethane;1-methyl-2-[3-methyl-1-[3-(3-phenylphenyl)phenyl]but-2-en-2-yl]benzene;7-methyl-3-(4-prop-1-en-2-ylphenyl)cyclohepta-1,3,5-triene

C51H54 — CID 144969393

IUPACacetylene;ethane;1-methyl-2-[3-methyl-1-[3-(3-phenylphenyl)phenyl]but-2-en-2-yl]benzene;7-methyl-3-(4-prop-1-en-2-ylphenyl)cyclohepta-1,3,5-triene
SMILESC#C.C=C(C)c1ccc(C2=CC=CC(C)C=C2)cc1.CC.CC(C)=C(Cc1cccc(-c2cccc(-c3ccccc3)c2)c1)c1ccccc1C
InChIInChI=1S/C30H28.C17H18.C2H6.C2H2/c1-22(2)30(29-18-8-7-11-23(29)3)20-24-12-9-15-26(19-24)28-17-10-16-27(21-28)25-13-5-4-6-14-25;1-13(2)15-9-11-17(12-10-15)16-6-4-5-14(3)7-8-16;2*1-2/h4-19,21H,20H2,1-3H3;4-12,14H,1H2,2-3H3;1-2H3;1-2H
InChIKeyMRVYUEYQMATDSR-UHFFFAOYSA-N
MW666.99 g/mol
LogP14.51
Rot. Bonds7

About acetylene;ethane;1-methyl-2-[3-methyl-1-[3-(3-phenylphenyl)phenyl]but-2-en-2-yl]benzene;7-methyl-3-(4-prop-1-en-2-ylphenyl)cyclohepta-1,3,5-triene

acetylene;ethane;1-methyl-2-[3-methyl-1-[3-(3-phenylphenyl)phenyl]but-2-en-2-yl]benzene;7-methyl-3-(4-prop-1-en-2-ylphenyl)cyclohepta-1,3,5-triene (PubChem CID 144969393) has the molecular formula C51H54 and a molecular weight of 666.99 g/mol. Its IUPAC name is acetylene;ethane;1-methyl-2-[3-methyl-1-[3-(3-phenylphenyl)phenyl]but-2-en-2-yl]benzene;7-methyl-3-(4-prop-1-en-2-ylphenyl)cyclohepta-1,3,5-triene.

Molecular Properties

Compound Nameacetylene;ethane;1-methyl-2-[3-methyl-1-[3-(3-phenylphenyl)phenyl]but-2-en-2-yl]benzene;7-methyl-3-(4-prop-1-en-2-ylphenyl)cyclohepta-1,3,5-triene
PubChem CID144969393
Molecular FormulaC51H54
Molecular Weight666.99 g/mol
Exact Mass666.42
IUPAC Nameacetylene;ethane;1-methyl-2-[3-methyl-1-[3-(3-phenylphenyl)phenyl]but-2-en-2-yl]benzene;7-methyl-3-(4-prop-1-en-2-ylphenyl)cyclohepta-1,3,5-triene
SMILESC#C.C=C(C)c1ccc(C2=CC=CC(C)C=C2)cc1.CC.CC(C)=C(Cc1cccc(-c2cccc(-c3ccccc3)c2)c1)c1ccccc1C
InChIInChI=1S/C30H28.C17H18.C2H6.C2H2/c1-22(2)30(29-18-8-7-11-23(29)3)20-24-12-9-15-26(19-24)28-17-10-16-27(21-28)25-13-5-4-6-14-25;1-13(2)15-9-11-17(12-10-15)16-6-4-5-14(3)7-8-16;2*1-2/h4-19,21H,20H2,1-3H3;4-12,14H,1H2,2-3H3;1-2H3;1-2H
InChIKeyMRVYUEYQMATDSR-UHFFFAOYSA-N
XLogP14.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.99
LogP ≤ 514.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetylene;ethane;1-methyl-2-[3-methyl-1-[3-(3-phenylphenyl)phenyl]but-2-en-2-yl]benzene;7-methyl-3-(4-prop-1-en-2-ylphenyl)cyclohepta-1,3,5-triene?
The IUPAC name of acetylene;ethane;1-methyl-2-[3-methyl-1-[3-(3-phenylphenyl)phenyl]but-2-en-2-yl]benzene;7-methyl-3-(4-prop-1-en-2-ylphenyl)cyclohepta-1,3,5-triene (CID 144969393) is acetylene;ethane;1-methyl-2-[3-methyl-1-[3-(3-phenylphenyl)phenyl]but-2-en-2-yl]benzene;7-methyl-3-(4-prop-1-en-2-ylphenyl)cyclohepta-1,3,5-triene.
What is the SMILES notation for acetylene;ethane;1-methyl-2-[3-methyl-1-[3-(3-phenylphenyl)phenyl]but-2-en-2-yl]benzene;7-methyl-3-(4-prop-1-en-2-ylphenyl)cyclohepta-1,3,5-triene?
The canonical SMILES for acetylene;ethane;1-methyl-2-[3-methyl-1-[3-(3-phenylphenyl)phenyl]but-2-en-2-yl]benzene;7-methyl-3-(4-prop-1-en-2-ylphenyl)cyclohepta-1,3,5-triene is C#C.C=C(C)c1ccc(C2=CC=CC(C)C=C2)cc1.CC.CC(C)=C(Cc1cccc(-c2cccc(-c3ccccc3)c2)c1)c1ccccc1C.
What is the InChIKey of acetylene;ethane;1-methyl-2-[3-methyl-1-[3-(3-phenylphenyl)phenyl]but-2-en-2-yl]benzene;7-methyl-3-(4-prop-1-en-2-ylphenyl)cyclohepta-1,3,5-triene?
The InChIKey is MRVYUEYQMATDSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28.C17H18.C2H6.C2H2/c1-22(2)30(29-18-8-7-11-23(29)3)20-24-12-9-15-26(19-24)28-17-10-16-27(21-28)25-13-5-4-6-14-25;1-13(2)15-9-11-17(12-10-15)16-6-4-5-14(3)7-8-16;2*1-2/h4-19,21H,20H2,1-3H3;4-12,14H,1H2,2-3H3;1-2H3;1-2H.
What are the key properties of acetylene;ethane;1-methyl-2-[3-methyl-1-[3-(3-phenylphenyl)phenyl]but-2-en-2-yl]benzene;7-methyl-3-(4-prop-1-en-2-ylphenyl)cyclohepta-1,3,5-triene?
acetylene;ethane;1-methyl-2-[3-methyl-1-[3-(3-phenylphenyl)phenyl]but-2-en-2-yl]benzene;7-methyl-3-(4-prop-1-en-2-ylphenyl)cyclohepta-1,3,5-triene has a molecular weight of 666.99 g/mol, XLogP of 14.51, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;ethane;1-methyl-2-[3-methyl-1-[3-(3-phenylphenyl)phenyl]but-2-en-2-yl]benzene;7-methyl-3-(4-prop-1-en-2-ylphenyl)cyclohepta-1,3,5-triene is sourced from PubChem (CID 144969393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).