ethane;methanamine;(3Z)-penta-1,3-diene;N-[(1E,3Z)-4-[2-[4-[4-[2-[(1Z,3E)-penta-1,3-dienyl]phenyl]phenyl]phenyl]cyclohexa-1,3-dien-1-yl]buta-1,3-dienyl]aniline

C47H54N2 — CID 145381499

IUPACethane;methanamine;(3Z)-penta-1,3-diene;N-[(1E,3Z)-4-[2-[4-[4-[2-[(1Z,3E)-penta-1,3-dienyl]phenyl]phenyl]phenyl]cyclohexa-1,3-dien-1-yl]buta-1,3-dienyl]aniline
SMILESC/C=C/C=C\c1ccccc1-c1ccc(-c2ccc(C3=C(/C=C\C=C\Nc4ccccc4)CCC=C3)cc2)cc1.C=C/C=C\C.CC.CN
InChIInChI=1S/C39H35N.C5H8.C2H6.CH5N/c1-2-3-5-14-33-15-8-10-20-38(33)35-26-22-31(23-27-35)32-24-28-36(29-25-32)39-21-11-9-16-34(39)17-12-13-30-40-37-18-6-4-7-19-37;1-3-5-4-2;2*1-2/h2-8,10-15,17-30,40H,9,16H2,1H3;3-5H,1H2,2H3;1-2H3;2H2,1H3/b3-2+,14-5-,17-12-,30-13+;5-4-;;
InChIKeyJHJCLXOQNSXFSZ-MDLILTLSSA-N
MW646.96 g/mol
LogP13.25
Rot. Bonds10

About ethane;methanamine;(3Z)-penta-1,3-diene;N-[(1E,3Z)-4-[2-[4-[4-[2-[(1Z,3E)-penta-1,3-dienyl]phenyl]phenyl]phenyl]cyclohexa-1,3-dien-1-yl]buta-1,3-dienyl]aniline

ethane;methanamine;(3Z)-penta-1,3-diene;N-[(1E,3Z)-4-[2-[4-[4-[2-[(1Z,3E)-penta-1,3-dienyl]phenyl]phenyl]phenyl]cyclohexa-1,3-dien-1-yl]buta-1,3-dienyl]aniline (PubChem CID 145381499) has the molecular formula C47H54N2 and a molecular weight of 646.96 g/mol. Its IUPAC name is ethane;methanamine;(3Z)-penta-1,3-diene;N-[(1E,3Z)-4-[2-[4-[4-[2-[(1Z,3E)-penta-1,3-dienyl]phenyl]phenyl]phenyl]cyclohexa-1,3-dien-1-yl]buta-1,3-dienyl]aniline.

Molecular Properties

Compound Nameethane;methanamine;(3Z)-penta-1,3-diene;N-[(1E,3Z)-4-[2-[4-[4-[2-[(1Z,3E)-penta-1,3-dienyl]phenyl]phenyl]phenyl]cyclohexa-1,3-dien-1-yl]buta-1,3-dienyl]aniline
PubChem CID145381499
Molecular FormulaC47H54N2
Molecular Weight646.96 g/mol
Exact Mass646.43
IUPAC Nameethane;methanamine;(3Z)-penta-1,3-diene;N-[(1E,3Z)-4-[2-[4-[4-[2-[(1Z,3E)-penta-1,3-dienyl]phenyl]phenyl]phenyl]cyclohexa-1,3-dien-1-yl]buta-1,3-dienyl]aniline
SMILESC/C=C/C=C\c1ccccc1-c1ccc(-c2ccc(C3=C(/C=C\C=C\Nc4ccccc4)CCC=C3)cc2)cc1.C=C/C=C\C.CC.CN
InChIInChI=1S/C39H35N.C5H8.C2H6.CH5N/c1-2-3-5-14-33-15-8-10-20-38(33)35-26-22-31(23-27-35)32-24-28-36(29-25-32)39-21-11-9-16-34(39)17-12-13-30-40-37-18-6-4-7-19-37;1-3-5-4-2;2*1-2/h2-8,10-15,17-30,40H,9,16H2,1H3;3-5H,1H2,2H3;1-2H3;2H2,1H3/b3-2+,14-5-,17-12-,30-13+;5-4-;;
InChIKeyJHJCLXOQNSXFSZ-MDLILTLSSA-N
XLogP13.25
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.96
LogP ≤ 513.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethane;methanamine;(3Z)-penta-1,3-diene;N-[(1E,3Z)-4-[2-[4-[4-[2-[(1Z,3E)-penta-1,3-dienyl]phenyl]phenyl]phenyl]cyclohexa-1,3-dien-1-yl]buta-1,3-dienyl]aniline with MolForge

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Related Compounds

1-buta-1,3-dienyl-2-phenylbenzene
CID 54164854
N-[(1E,3E)-hexa-1,3,5-trienyl]aniline
CID 88563341
N-[(1E,3Z)-4-cyclohexa-1,5-dien-1-ylbuta-1,3-dienyl]aniline
CID 155273874
1,1'-biphenyl;ethane;(3Z,5Z)-hepta-1,3,5-triene;(3Z,5Z)-octa-1,3,5,7-tetraene
CID 145276340
1-phenyl-2-[(Z)-prop-1-enyl]benzene
CID 143027726
4-N-[[2-[(1Z)-buta-1,3-dienyl]cyclohexa-1,5-dien-1-yl]methyl]-1-N-methyl-1-N,4-N-diphenylbenzene-1,4-diamine
CID 143685234
benzene;bis(N-prop-1-enylaniline)
CID 70363490
N-[(1Z,3Z,5E)-hepta-1,3,5-trienyl]-18-phenyl-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2(7),3,8,10,12,14,17(22),18,20,23-undecaen-24-amine
CID 142323547
2'-[(1Z)-buta-1,3-dienyl]-N-phenyl-N-[4-[4-(N-[4-[2-(2-phenylphenyl)cyclohexa-1,5-dien-1-yl]phenyl]anilino)phenyl]phenyl]spiro[fluorene-9,3'-indene]-5'-amine
CID 143240276
4-[10-[(3Z)-hexa-1,3,5-trien-2-yl]-1,2-dihydroanthracen-9-yl]-6-[4-[(1Z,3Z)-penta-1,3-dienyl]phenyl]dibenzothiophene
CID 146269845
N,N'-diphenylhexa-1,3,5-triene-1,6-diamine;hydrochloride
CID 75086588
N-[(1Z,3Z,5E)-hepta-1,3,5-trienyl]-18-phenyl-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(25),2(7),3,8,10,12,14,17(22),18,20,23-undecaen-24-amine;methanimine;1-methyl-3-phenylbenzene
CID 142323546

Frequently Asked Questions

What is the IUPAC name of ethane;methanamine;(3Z)-penta-1,3-diene;N-[(1E,3Z)-4-[2-[4-[4-[2-[(1Z,3E)-penta-1,3-dienyl]phenyl]phenyl]phenyl]cyclohexa-1,3-dien-1-yl]buta-1,3-dienyl]aniline?
The IUPAC name of ethane;methanamine;(3Z)-penta-1,3-diene;N-[(1E,3Z)-4-[2-[4-[4-[2-[(1Z,3E)-penta-1,3-dienyl]phenyl]phenyl]phenyl]cyclohexa-1,3-dien-1-yl]buta-1,3-dienyl]aniline (CID 145381499) is ethane;methanamine;(3Z)-penta-1,3-diene;N-[(1E,3Z)-4-[2-[4-[4-[2-[(1Z,3E)-penta-1,3-dienyl]phenyl]phenyl]phenyl]cyclohexa-1,3-dien-1-yl]buta-1,3-dienyl]aniline.
What is the SMILES notation for ethane;methanamine;(3Z)-penta-1,3-diene;N-[(1E,3Z)-4-[2-[4-[4-[2-[(1Z,3E)-penta-1,3-dienyl]phenyl]phenyl]phenyl]cyclohexa-1,3-dien-1-yl]buta-1,3-dienyl]aniline?
The canonical SMILES for ethane;methanamine;(3Z)-penta-1,3-diene;N-[(1E,3Z)-4-[2-[4-[4-[2-[(1Z,3E)-penta-1,3-dienyl]phenyl]phenyl]phenyl]cyclohexa-1,3-dien-1-yl]buta-1,3-dienyl]aniline is C/C=C/C=C\c1ccccc1-c1ccc(-c2ccc(C3=C(/C=C\C=C\Nc4ccccc4)CCC=C3)cc2)cc1.C=C/C=C\C.CC.CN.
What is the InChIKey of ethane;methanamine;(3Z)-penta-1,3-diene;N-[(1E,3Z)-4-[2-[4-[4-[2-[(1Z,3E)-penta-1,3-dienyl]phenyl]phenyl]phenyl]cyclohexa-1,3-dien-1-yl]buta-1,3-dienyl]aniline?
The InChIKey is JHJCLXOQNSXFSZ-MDLILTLSSA-N. The full InChI is InChI=1S/C39H35N.C5H8.C2H6.CH5N/c1-2-3-5-14-33-15-8-10-20-38(33)35-26-22-31(23-27-35)32-24-28-36(29-25-32)39-21-11-9-16-34(39)17-12-13-30-40-37-18-6-4-7-19-37;1-3-5-4-2;2*1-2/h2-8,10-15,17-30,40H,9,16H2,1H3;3-5H,1H2,2H3;1-2H3;2H2,1H3/b3-2+,14-5-,17-12-,30-13+;5-4-;;.
What are the key properties of ethane;methanamine;(3Z)-penta-1,3-diene;N-[(1E,3Z)-4-[2-[4-[4-[2-[(1Z,3E)-penta-1,3-dienyl]phenyl]phenyl]phenyl]cyclohexa-1,3-dien-1-yl]buta-1,3-dienyl]aniline?
ethane;methanamine;(3Z)-penta-1,3-diene;N-[(1E,3Z)-4-[2-[4-[4-[2-[(1Z,3E)-penta-1,3-dienyl]phenyl]phenyl]phenyl]cyclohexa-1,3-dien-1-yl]buta-1,3-dienyl]aniline has a molecular weight of 646.96 g/mol, XLogP of 13.25, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methanamine;(3Z)-penta-1,3-diene;N-[(1E,3Z)-4-[2-[4-[4-[2-[(1Z,3E)-penta-1,3-dienyl]phenyl]phenyl]phenyl]cyclohexa-1,3-dien-1-yl]buta-1,3-dienyl]aniline is sourced from PubChem (CID 145381499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).