2-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-phenylphenyl]-N,N-bis(3-phenylphenyl)aniline

C49H39N — CID 134219934

IUPAC2-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-phenylphenyl]-N,N-bis(3-phenylphenyl)aniline
SMILESC=C/C=C(\C=C/C)c1ccc(-c2ccccc2N(c2cccc(-c3ccccc3)c2)c2cccc(-c3ccccc3)c2)cc1-c1ccccc1
InChIInChI=1S/C49H39N/c1-3-18-39(19-4-2)46-33-32-43(36-48(46)40-24-12-7-13-25-40)47-30-14-15-31-49(47)50(44-28-16-26-41(34-44)37-20-8-5-9-21-37)45-29-17-27-42(35-45)38-22-10-6-11-23-38/h3-36H,1H2,2H3/b19-4-,39-18+
InChIKeyYTAAFZYLLOJDFY-HVHHHHAJSA-N
MW641.86 g/mol
LogP13.97
Rot. Bonds10

About 2-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-phenylphenyl]-N,N-bis(3-phenylphenyl)aniline

2-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-phenylphenyl]-N,N-bis(3-phenylphenyl)aniline (PubChem CID 134219934) has the molecular formula C49H39N and a molecular weight of 641.86 g/mol. Its IUPAC name is 2-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-phenylphenyl]-N,N-bis(3-phenylphenyl)aniline.

Molecular Properties

Compound Name2-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-phenylphenyl]-N,N-bis(3-phenylphenyl)aniline
PubChem CID134219934
Molecular FormulaC49H39N
Molecular Weight641.86 g/mol
Exact Mass641.31
IUPAC Name2-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-phenylphenyl]-N,N-bis(3-phenylphenyl)aniline
SMILESC=C/C=C(\C=C/C)c1ccc(-c2ccccc2N(c2cccc(-c3ccccc3)c2)c2cccc(-c3ccccc3)c2)cc1-c1ccccc1
InChIInChI=1S/C49H39N/c1-3-18-39(19-4-2)46-33-32-43(36-48(46)40-24-12-7-13-25-40)47-30-14-15-31-49(47)50(44-28-16-26-41(34-44)37-20-8-5-9-21-37)45-29-17-27-42(35-45)38-22-10-6-11-23-38/h3-36H,1H2,2H3/b19-4-,39-18+
InChIKeyYTAAFZYLLOJDFY-HVHHHHAJSA-N
XLogP13.97
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.86
LogP ≤ 513.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-hepta-1,3,5-trien-4-yl-N,N-bis(4-phenylphenyl)aniline
CID 123189179
2-phenyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)aniline;2-phenyl-N-(3-phenylphenyl)-N-[3-(2-phenylphenyl)phenyl]aniline;2-phenyl-N-(3-phenylphenyl)-N-[3-(3-phenylphenyl)phenyl]aniline;2-phenyl-N-(3-phenylphenyl)-N-[3-(4-phenylphenyl)phenyl]aniline
CID 159359391
2-phenyl-N-(3-phenylphenyl)-N-[4-[3-(4-phenyl-N-(3-phenylphenyl)anilino)phenyl]phenyl]aniline
CID 118924577
2-phenyl-N,N-bis(3-phenylphenyl)aniline;4-(4-phenylphenyl)-N,N-bis[4-(4-phenylphenyl)phenyl]aniline;2-phenyl-N-(2-phenylphenyl)-N-(3-phenylphenyl)aniline
CID 157451830
[3-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-N-(2-phenylphenyl)anilino]phenyl]-phenylmethanone
CID 137396906
2-(3,5-diphenylphenyl)-N,N-bis(3-phenylphenyl)aniline;3,5-diphenyl-N-(2-phenylphenyl)-N-(3-phenylphenyl)aniline;ethane
CID 145096303
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
N-(3-phenylphenyl)-N-(4-phenylphenyl)-2-[2-(4-phenyl-N-(3-phenylphenyl)anilino)phenyl]aniline
CID 139322197
N-(3-phenylphenyl)-2-[2-(2-phenylphenyl)phenyl]-N-[4-(2-phenylphenyl)phenyl]aniline
CID 172502893
N-[4-(4-bromophenyl)phenyl]-2-phenyl-N-(3-phenylphenyl)aniline
CID 142746533
3-methyl-4-[2-methyl-4-(3-phenyl-N-(2-phenylphenyl)anilino)phenyl]-N-(2-phenylphenyl)-N-(3-phenylphenyl)aniline
CID 121322768
9,9-dimethyl-7-phenyl-N-(2-phenylphenyl)-N-(4-phenylphenyl)fluoren-2-amine;9,9-dimethyl-7-phenyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)fluoren-2-amine;9,9-dimethyl-7-(2-phenylphenyl)-N-(3-phenylphenyl)-N-(4-phenylphenyl)fluoren-2-amine
CID 159012836

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-phenylphenyl]-N,N-bis(3-phenylphenyl)aniline?
The IUPAC name of 2-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-phenylphenyl]-N,N-bis(3-phenylphenyl)aniline (CID 134219934) is 2-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-phenylphenyl]-N,N-bis(3-phenylphenyl)aniline.
What is the SMILES notation for 2-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-phenylphenyl]-N,N-bis(3-phenylphenyl)aniline?
The canonical SMILES for 2-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-phenylphenyl]-N,N-bis(3-phenylphenyl)aniline is C=C/C=C(\C=C/C)c1ccc(-c2ccccc2N(c2cccc(-c3ccccc3)c2)c2cccc(-c3ccccc3)c2)cc1-c1ccccc1.
What is the InChIKey of 2-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-phenylphenyl]-N,N-bis(3-phenylphenyl)aniline?
The InChIKey is YTAAFZYLLOJDFY-HVHHHHAJSA-N. The full InChI is InChI=1S/C49H39N/c1-3-18-39(19-4-2)46-33-32-43(36-48(46)40-24-12-7-13-25-40)47-30-14-15-31-49(47)50(44-28-16-26-41(34-44)37-20-8-5-9-21-37)45-29-17-27-42(35-45)38-22-10-6-11-23-38/h3-36H,1H2,2H3/b19-4-,39-18+.
What are the key properties of 2-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-phenylphenyl]-N,N-bis(3-phenylphenyl)aniline?
2-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-phenylphenyl]-N,N-bis(3-phenylphenyl)aniline has a molecular weight of 641.86 g/mol, XLogP of 13.97, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-phenylphenyl]-N,N-bis(3-phenylphenyl)aniline is sourced from PubChem (CID 134219934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).