N-[4-[(Z)-2-ethylidene-1-phenylhept-3-enyl]phenyl]-N-[4-[(2Z,4Z)-hepta-2,4,6-trienyl]phenyl]-4-methylaniline

C41H43N — CID 144582791

IUPACN-[4-[(Z)-2-ethylidene-1-phenylhept-3-enyl]phenyl]-N-[4-[(2Z,4Z)-hepta-2,4,6-trienyl]phenyl]-4-methylaniline
SMILESC=C/C=C\C=C/Cc1ccc(N(c2ccc(C)cc2)c2ccc(C(C(=CC)/C=C\CCC)c3ccccc3)cc2)cc1
InChIInChI=1S/C41H43N/c1-5-8-10-11-14-17-34-23-29-39(30-24-34)42(38-27-21-33(4)22-28-38)40-31-25-37(26-32-40)41(36-19-15-12-16-20-36)35(7-3)18-13-9-6-2/h5,7-8,10-16,18-32,41H,1,6,9,17H2,2-4H3/b10-8-,14-11-,18-13-,35-7?
InChIKeyGLKDLUSRGYBZMO-QMFPKUMWSA-N
MW549.80 g/mol
LogP11.74
Rot. Bonds13

About N-[4-[(Z)-2-ethylidene-1-phenylhept-3-enyl]phenyl]-N-[4-[(2Z,4Z)-hepta-2,4,6-trienyl]phenyl]-4-methylaniline

N-[4-[(Z)-2-ethylidene-1-phenylhept-3-enyl]phenyl]-N-[4-[(2Z,4Z)-hepta-2,4,6-trienyl]phenyl]-4-methylaniline (PubChem CID 144582791) has the molecular formula C41H43N and a molecular weight of 549.80 g/mol. Its IUPAC name is N-[4-[(Z)-2-ethylidene-1-phenylhept-3-enyl]phenyl]-N-[4-[(2Z,4Z)-hepta-2,4,6-trienyl]phenyl]-4-methylaniline.

Molecular Properties

Compound NameN-[4-[(Z)-2-ethylidene-1-phenylhept-3-enyl]phenyl]-N-[4-[(2Z,4Z)-hepta-2,4,6-trienyl]phenyl]-4-methylaniline
PubChem CID144582791
Molecular FormulaC41H43N
Molecular Weight549.80 g/mol
Exact Mass549.34
IUPAC NameN-[4-[(Z)-2-ethylidene-1-phenylhept-3-enyl]phenyl]-N-[4-[(2Z,4Z)-hepta-2,4,6-trienyl]phenyl]-4-methylaniline
SMILESC=C/C=C\C=C/Cc1ccc(N(c2ccc(C)cc2)c2ccc(C(C(=CC)/C=C\CCC)c3ccccc3)cc2)cc1
InChIInChI=1S/C41H43N/c1-5-8-10-11-14-17-34-23-29-39(30-24-34)42(38-27-21-33(4)22-28-38)40-31-25-37(26-32-40)41(36-19-15-12-16-20-36)35(7-3)18-13-9-6-2/h5,7-8,10-16,18-32,41H,1,6,9,17H2,2-4H3/b10-8-,14-11-,18-13-,35-7?
InChIKeyGLKDLUSRGYBZMO-QMFPKUMWSA-N
XLogP11.74
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.80
LogP ≤ 511.74
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

N-[4-[(3E)-hexa-3,5-dienyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline
CID 88855641
N-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]-4-methyl-N-(4-phenylphenyl)aniline
CID 143445033
1-ethyl-4-[(2Z,4Z)-hepta-2,4,6-trienyl]benzene
CID 144660679
1-hex-2-enyl-4-methylbenzene
CID 54148468
deca-2,4,6-trienoic acid;toluene
CID 86643557
ethane;1-methyl-4-[(2E,4Z,6Z)-octa-2,4,6-trienyl]benzene
CID 142879843
4-methyl-N-[4-(2-methylidenebut-3-enyl)phenyl]-N-(4-methylphenyl)aniline
CID 59728644
N-(4-ethylphenyl)-4-methyl-N-phenylaniline
CID 58800452
4-[(2Z,4Z)-hexa-2,4-dienyl]-N-[4-[4-[9-(2-methylphenyl)fluoren-9-yl]phenyl]phenyl]-N-(4-phenylphenyl)aniline
CID 139522847
(2E,3Z)-2-ethylidene-1-phenylhexa-3,5-dien-1-ol
CID 134199726
3-ethylidenehepta-4,6-dien-2-ylbenzene
CID 123397976
4-methyl-N-(4-methylphenyl)-N-[4-(1-phenylbuta-1,3-dienyl)phenyl]aniline
CID 173389994

Frequently Asked Questions

What is the IUPAC name of N-[4-[(Z)-2-ethylidene-1-phenylhept-3-enyl]phenyl]-N-[4-[(2Z,4Z)-hepta-2,4,6-trienyl]phenyl]-4-methylaniline?
The IUPAC name of N-[4-[(Z)-2-ethylidene-1-phenylhept-3-enyl]phenyl]-N-[4-[(2Z,4Z)-hepta-2,4,6-trienyl]phenyl]-4-methylaniline (CID 144582791) is N-[4-[(Z)-2-ethylidene-1-phenylhept-3-enyl]phenyl]-N-[4-[(2Z,4Z)-hepta-2,4,6-trienyl]phenyl]-4-methylaniline.
What is the SMILES notation for N-[4-[(Z)-2-ethylidene-1-phenylhept-3-enyl]phenyl]-N-[4-[(2Z,4Z)-hepta-2,4,6-trienyl]phenyl]-4-methylaniline?
The canonical SMILES for N-[4-[(Z)-2-ethylidene-1-phenylhept-3-enyl]phenyl]-N-[4-[(2Z,4Z)-hepta-2,4,6-trienyl]phenyl]-4-methylaniline is C=C/C=C\C=C/Cc1ccc(N(c2ccc(C)cc2)c2ccc(C(C(=CC)/C=C\CCC)c3ccccc3)cc2)cc1.
What is the InChIKey of N-[4-[(Z)-2-ethylidene-1-phenylhept-3-enyl]phenyl]-N-[4-[(2Z,4Z)-hepta-2,4,6-trienyl]phenyl]-4-methylaniline?
The InChIKey is GLKDLUSRGYBZMO-QMFPKUMWSA-N. The full InChI is InChI=1S/C41H43N/c1-5-8-10-11-14-17-34-23-29-39(30-24-34)42(38-27-21-33(4)22-28-38)40-31-25-37(26-32-40)41(36-19-15-12-16-20-36)35(7-3)18-13-9-6-2/h5,7-8,10-16,18-32,41H,1,6,9,17H2,2-4H3/b10-8-,14-11-,18-13-,35-7?.
What are the key properties of N-[4-[(Z)-2-ethylidene-1-phenylhept-3-enyl]phenyl]-N-[4-[(2Z,4Z)-hepta-2,4,6-trienyl]phenyl]-4-methylaniline?
N-[4-[(Z)-2-ethylidene-1-phenylhept-3-enyl]phenyl]-N-[4-[(2Z,4Z)-hepta-2,4,6-trienyl]phenyl]-4-methylaniline has a molecular weight of 549.80 g/mol, XLogP of 11.74, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(Z)-2-ethylidene-1-phenylhept-3-enyl]phenyl]-N-[4-[(2Z,4Z)-hepta-2,4,6-trienyl]phenyl]-4-methylaniline is sourced from PubChem (CID 144582791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).