ethane;3-[(2E)-2-ethenylpenta-2,4-dienoxy]-N-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-N-(4-phenylphenyl)aniline

C39H41NO — CID 145470212

IUPACethane;3-[(2E)-2-ethenylpenta-2,4-dienoxy]-N-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-N-(4-phenylphenyl)aniline
SMILESC=C/C=C(\C=C)COc1cccc(N(c2ccc(C(/C=C\C)=C/C)cc2)c2ccc(-c3ccccc3)cc2)c1.CC
InChIInChI=1S/C37H35NO.C2H6/c1-5-13-29(7-3)28-39-37-18-12-17-36(27-37)38(34-23-19-32(20-24-34)30(8-4)14-6-2)35-25-21-33(22-26-35)31-15-10-9-11-16-31;1-2/h5-27H,1,3,28H2,2,4H3;1-2H3/b14-6-,29-13+,30-8+;
InChIKeyNOVXTWVLLUSDPB-WXMRFNKISA-N
MW539.76 g/mol
LogP11.51
Rot. Bonds11

About ethane;3-[(2E)-2-ethenylpenta-2,4-dienoxy]-N-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-N-(4-phenylphenyl)aniline

ethane;3-[(2E)-2-ethenylpenta-2,4-dienoxy]-N-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-N-(4-phenylphenyl)aniline (PubChem CID 145470212) has the molecular formula C39H41NO and a molecular weight of 539.76 g/mol. Its IUPAC name is ethane;3-[(2E)-2-ethenylpenta-2,4-dienoxy]-N-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-N-(4-phenylphenyl)aniline.

Molecular Properties

Compound Nameethane;3-[(2E)-2-ethenylpenta-2,4-dienoxy]-N-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-N-(4-phenylphenyl)aniline
PubChem CID145470212
Molecular FormulaC39H41NO
Molecular Weight539.76 g/mol
Exact Mass539.32
IUPAC Nameethane;3-[(2E)-2-ethenylpenta-2,4-dienoxy]-N-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-N-(4-phenylphenyl)aniline
SMILESC=C/C=C(\C=C)COc1cccc(N(c2ccc(C(/C=C\C)=C/C)cc2)c2ccc(-c3ccccc3)cc2)c1.CC
InChIInChI=1S/C37H35NO.C2H6/c1-5-13-29(7-3)28-39-37-18-12-17-36(27-37)38(34-23-19-32(20-24-34)30(8-4)14-6-2)35-25-21-33(22-26-35)31-15-10-9-11-16-31;1-2/h5-27H,1,3,28H2,2,4H3;1-2H3/b14-6-,29-13+,30-8+;
InChIKeyNOVXTWVLLUSDPB-WXMRFNKISA-N
XLogP11.51
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.76
LogP ≤ 511.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethane;N-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 145390494
3-hepta-1,3,5-trien-4-yl-N,N-bis(4-phenylphenyl)aniline
CID 123189179
N-phenyl-N-(4-phenylphenyl)-3-prop-2-enoxyaniline
CID 102280178
ethane;1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-phenylbenzene;methane;propane
CID 142497192
N-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-(4-phenylphenyl)phenyl]-3-phenyl-N,4-bis(4-phenylphenyl)aniline
CID 134320776
N-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-N-methyl-4-phenylaniline
CID 135243485
N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-N-[4-[4-(N-methyl-3-phenylanilino)phenyl]phenyl]naphthalen-2-amine
CID 143685031
N-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]-4-methyl-N-(4-phenylphenyl)aniline
CID 143445033
[3-[(2E)-2-ethenylpenta-2,4-dienoxy]phenyl]boronic acid
CID 143867943
4-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-N-phenyl-N-[4-(6,6,12,12-tetramethylindeno[1,2-b]fluoren-3-yl)phenyl]aniline
CID 142540856
4-N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-2,5-bis[4-(N-phenylanilino)phenyl]-1-N,1-N,4-N-tris(4-phenylphenyl)benzene-1,4-diamine
CID 144761756
N,N-bis(4-dibenzofuran-3-ylphenyl)-4-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]aniline
CID 167257270

Frequently Asked Questions

What is the IUPAC name of ethane;3-[(2E)-2-ethenylpenta-2,4-dienoxy]-N-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-N-(4-phenylphenyl)aniline?
The IUPAC name of ethane;3-[(2E)-2-ethenylpenta-2,4-dienoxy]-N-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-N-(4-phenylphenyl)aniline (CID 145470212) is ethane;3-[(2E)-2-ethenylpenta-2,4-dienoxy]-N-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-N-(4-phenylphenyl)aniline.
What is the SMILES notation for ethane;3-[(2E)-2-ethenylpenta-2,4-dienoxy]-N-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-N-(4-phenylphenyl)aniline?
The canonical SMILES for ethane;3-[(2E)-2-ethenylpenta-2,4-dienoxy]-N-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-N-(4-phenylphenyl)aniline is C=C/C=C(\C=C)COc1cccc(N(c2ccc(C(/C=C\C)=C/C)cc2)c2ccc(-c3ccccc3)cc2)c1.CC.
What is the InChIKey of ethane;3-[(2E)-2-ethenylpenta-2,4-dienoxy]-N-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-N-(4-phenylphenyl)aniline?
The InChIKey is NOVXTWVLLUSDPB-WXMRFNKISA-N. The full InChI is InChI=1S/C37H35NO.C2H6/c1-5-13-29(7-3)28-39-37-18-12-17-36(27-37)38(34-23-19-32(20-24-34)30(8-4)14-6-2)35-25-21-33(22-26-35)31-15-10-9-11-16-31;1-2/h5-27H,1,3,28H2,2,4H3;1-2H3/b14-6-,29-13+,30-8+;.
What are the key properties of ethane;3-[(2E)-2-ethenylpenta-2,4-dienoxy]-N-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-N-(4-phenylphenyl)aniline?
ethane;3-[(2E)-2-ethenylpenta-2,4-dienoxy]-N-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-N-(4-phenylphenyl)aniline has a molecular weight of 539.76 g/mol, XLogP of 11.51, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[(2E)-2-ethenylpenta-2,4-dienoxy]-N-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-N-(4-phenylphenyl)aniline is sourced from PubChem (CID 145470212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).