butane;ethene;(4-methylphenyl)-[3-[6-[5-[(Z)-1-(4-methylphenyl)but-1-enyl]cyclohepta-1,3,6-trien-1-yl]-4-phenyl-2-pyridinyl]phenyl]methanone

C53H61NO — CID 143332125

IUPACbutane;ethene;(4-methylphenyl)-[3-[6-[5-[(Z)-1-(4-methylphenyl)but-1-enyl]cyclohepta-1,3,6-trien-1-yl]-4-phenyl-2-pyridinyl]phenyl]methanone
SMILESC=C.CC/C=C(\c1ccc(C)cc1)C1C=CC=C(c2cc(-c3ccccc3)cc(-c3cccc(C(=O)c4ccc(C)cc4)c3)n2)C=C1.CCCC.CCCC
InChIInChI=1S/C43H37NO.2C4H10.C2H4/c1-4-10-40(34-21-17-30(2)18-22-34)33-13-8-14-35(26-25-33)41-28-39(32-11-6-5-7-12-32)29-42(44-41)37-15-9-16-38(27-37)43(45)36-23-19-31(3)20-24-36;2*1-3-4-2;1-2/h5-29,33H,4H2,1-3H3;2*3-4H2,1-2H3;1-2H2/b40-10-;;;
InChIKeyFFEOQJBWWRSLLP-QITKEQTISA-N
MW728.08 g/mol
LogP15.30
Rot. Bonds10

About butane;ethene;(4-methylphenyl)-[3-[6-[5-[(Z)-1-(4-methylphenyl)but-1-enyl]cyclohepta-1,3,6-trien-1-yl]-4-phenyl-2-pyridinyl]phenyl]methanone

butane;ethene;(4-methylphenyl)-[3-[6-[5-[(Z)-1-(4-methylphenyl)but-1-enyl]cyclohepta-1,3,6-trien-1-yl]-4-phenyl-2-pyridinyl]phenyl]methanone (PubChem CID 143332125) has the molecular formula C53H61NO and a molecular weight of 728.08 g/mol. Its IUPAC name is butane;ethene;(4-methylphenyl)-[3-[6-[5-[(Z)-1-(4-methylphenyl)but-1-enyl]cyclohepta-1,3,6-trien-1-yl]-4-phenyl-2-pyridinyl]phenyl]methanone.

Molecular Properties

Compound Namebutane;ethene;(4-methylphenyl)-[3-[6-[5-[(Z)-1-(4-methylphenyl)but-1-enyl]cyclohepta-1,3,6-trien-1-yl]-4-phenyl-2-pyridinyl]phenyl]methanone
PubChem CID143332125
Molecular FormulaC53H61NO
Molecular Weight728.08 g/mol
Exact Mass727.48
IUPAC Namebutane;ethene;(4-methylphenyl)-[3-[6-[5-[(Z)-1-(4-methylphenyl)but-1-enyl]cyclohepta-1,3,6-trien-1-yl]-4-phenyl-2-pyridinyl]phenyl]methanone
SMILESC=C.CC/C=C(\c1ccc(C)cc1)C1C=CC=C(c2cc(-c3ccccc3)cc(-c3cccc(C(=O)c4ccc(C)cc4)c3)n2)C=C1.CCCC.CCCC
InChIInChI=1S/C43H37NO.2C4H10.C2H4/c1-4-10-40(34-21-17-30(2)18-22-34)33-13-8-14-35(26-25-33)41-28-39(32-11-6-5-7-12-32)29-42(44-41)37-15-9-16-38(27-37)43(45)36-23-19-31(3)20-24-36;2*1-3-4-2;1-2/h5-29,33H,4H2,1-3H3;2*3-4H2,1-2H3;1-2H2/b40-10-;;;
InChIKeyFFEOQJBWWRSLLP-QITKEQTISA-N
XLogP15.30
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.08
LogP ≤ 515.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butane;ethene;(4-methylphenyl)-[3-[6-[5-[(Z)-1-(4-methylphenyl)but-1-enyl]cyclohepta-1,3,6-trien-1-yl]-4-phenyl-2-pyridinyl]phenyl]methanone?
The IUPAC name of butane;ethene;(4-methylphenyl)-[3-[6-[5-[(Z)-1-(4-methylphenyl)but-1-enyl]cyclohepta-1,3,6-trien-1-yl]-4-phenyl-2-pyridinyl]phenyl]methanone (CID 143332125) is butane;ethene;(4-methylphenyl)-[3-[6-[5-[(Z)-1-(4-methylphenyl)but-1-enyl]cyclohepta-1,3,6-trien-1-yl]-4-phenyl-2-pyridinyl]phenyl]methanone.
What is the SMILES notation for butane;ethene;(4-methylphenyl)-[3-[6-[5-[(Z)-1-(4-methylphenyl)but-1-enyl]cyclohepta-1,3,6-trien-1-yl]-4-phenyl-2-pyridinyl]phenyl]methanone?
The canonical SMILES for butane;ethene;(4-methylphenyl)-[3-[6-[5-[(Z)-1-(4-methylphenyl)but-1-enyl]cyclohepta-1,3,6-trien-1-yl]-4-phenyl-2-pyridinyl]phenyl]methanone is C=C.CC/C=C(\c1ccc(C)cc1)C1C=CC=C(c2cc(-c3ccccc3)cc(-c3cccc(C(=O)c4ccc(C)cc4)c3)n2)C=C1.CCCC.CCCC.
What is the InChIKey of butane;ethene;(4-methylphenyl)-[3-[6-[5-[(Z)-1-(4-methylphenyl)but-1-enyl]cyclohepta-1,3,6-trien-1-yl]-4-phenyl-2-pyridinyl]phenyl]methanone?
The InChIKey is FFEOQJBWWRSLLP-QITKEQTISA-N. The full InChI is InChI=1S/C43H37NO.2C4H10.C2H4/c1-4-10-40(34-21-17-30(2)18-22-34)33-13-8-14-35(26-25-33)41-28-39(32-11-6-5-7-12-32)29-42(44-41)37-15-9-16-38(27-37)43(45)36-23-19-31(3)20-24-36;2*1-3-4-2;1-2/h5-29,33H,4H2,1-3H3;2*3-4H2,1-2H3;1-2H2/b40-10-;;;.
What are the key properties of butane;ethene;(4-methylphenyl)-[3-[6-[5-[(Z)-1-(4-methylphenyl)but-1-enyl]cyclohepta-1,3,6-trien-1-yl]-4-phenyl-2-pyridinyl]phenyl]methanone?
butane;ethene;(4-methylphenyl)-[3-[6-[5-[(Z)-1-(4-methylphenyl)but-1-enyl]cyclohepta-1,3,6-trien-1-yl]-4-phenyl-2-pyridinyl]phenyl]methanone has a molecular weight of 728.08 g/mol, XLogP of 15.30, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butane;ethene;(4-methylphenyl)-[3-[6-[5-[(Z)-1-(4-methylphenyl)but-1-enyl]cyclohepta-1,3,6-trien-1-yl]-4-phenyl-2-pyridinyl]phenyl]methanone is sourced from PubChem (CID 143332125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).