N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-phenylaniline;(6Z)-5-methylidene-6-prop-2-enylidenecyclohexa-1,3-diene

C29H29N — CID 143811434

IUPACN-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-phenylaniline;(6Z)-5-methylidene-6-prop-2-enylidenecyclohexa-1,3-diene
SMILESC=C/C=C(\C=C/C)Nc1ccc(-c2ccccc2)cc1.C=C/C=c1/ccccc1=C
InChIInChI=1S/C19H19N.C10H10/c1-3-8-18(9-4-2)20-19-14-12-17(13-15-19)16-10-6-5-7-11-16;1-3-6-10-8-5-4-7-9(10)2/h3-15,20H,1H2,2H3;3-8H,1-2H2/b9-4-,18-8+;10-6-
InChIKeyPFECADZCGUEQBD-NHUFQVJDSA-N
MW391.56 g/mol
LogP6.47
Rot. Bonds6

About N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-phenylaniline;(6Z)-5-methylidene-6-prop-2-enylidenecyclohexa-1,3-diene

N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-phenylaniline;(6Z)-5-methylidene-6-prop-2-enylidenecyclohexa-1,3-diene (PubChem CID 143811434) has the molecular formula C29H29N and a molecular weight of 391.56 g/mol. Its IUPAC name is N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-phenylaniline;(6Z)-5-methylidene-6-prop-2-enylidenecyclohexa-1,3-diene.

Molecular Properties

Compound NameN-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-phenylaniline;(6Z)-5-methylidene-6-prop-2-enylidenecyclohexa-1,3-diene
PubChem CID143811434
Molecular FormulaC29H29N
Molecular Weight391.56 g/mol
Exact Mass391.23
IUPAC NameN-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-phenylaniline;(6Z)-5-methylidene-6-prop-2-enylidenecyclohexa-1,3-diene
SMILESC=C/C=C(\C=C/C)Nc1ccc(-c2ccccc2)cc1.C=C/C=c1/ccccc1=C
InChIInChI=1S/C19H19N.C10H10/c1-3-8-18(9-4-2)20-19-14-12-17(13-15-19)16-10-6-5-7-11-16;1-3-6-10-8-5-4-7-9(10)2/h3-15,20H,1H2,2H3;3-8H,1-2H2/b9-4-,18-8+;10-6-
InChIKeyPFECADZCGUEQBD-NHUFQVJDSA-N
XLogP6.47
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.56
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(3Z)-penta-1,3-dien-2-yl]-4-phenylaniline
CID 144591931
4-bromo-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]aniline;ethane
CID 142614749
(6Z)-5-methylidene-6-prop-2-enylidenecyclohexa-1,3-diene
CID 59733889
4-cyclohexa-1,5-dien-1-yl-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]aniline
CID 142340608
4-N-[(2Z,4E)-7,7-dimethyl-6-methylideneocta-2,4-dien-4-yl]-1-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]benzene-1,4-diamine
CID 174248166
ethane;N-[(2E,4E)-5-methyl-4-[(Z)-prop-1-enyl]hepta-2,4,6-trien-3-yl]-4-phenylaniline
CID 145407854
N-[(2E,4Z)-hepta-2,4-dien-3-yl]-4-phenylaniline
CID 142358988
[(3E,5Z)-hepta-1,3,5-trien-4-yl]-(4-phenylphenyl)phosphane
CID 145229203
[(2E,4Z,6Z,8Z,10Z)-10-(6-methylidenecyclohexa-2,4-dien-1-ylidene)deca-2,4,6,8-tetraen-4-yl]boronic acid
CID 143742416
4-N-[(2Z,4E)-7,7-dimethyl-6-methylideneocta-2,4-dien-4-yl]-1-N-[(3E,5Z)-octa-1,3,5-trien-4-yl]benzene-1,4-diamine
CID 174248069
ethane;1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-phenylbenzene;methane;propane
CID 142497192
N-[(3Z,5E)-4,5-bis(ethenyl)octa-1,3,5,7-tetraen-3-yl]-4-phenylaniline
CID 142541124

Frequently Asked Questions

What is the IUPAC name of N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-phenylaniline;(6Z)-5-methylidene-6-prop-2-enylidenecyclohexa-1,3-diene?
The IUPAC name of N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-phenylaniline;(6Z)-5-methylidene-6-prop-2-enylidenecyclohexa-1,3-diene (CID 143811434) is N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-phenylaniline;(6Z)-5-methylidene-6-prop-2-enylidenecyclohexa-1,3-diene.
What is the SMILES notation for N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-phenylaniline;(6Z)-5-methylidene-6-prop-2-enylidenecyclohexa-1,3-diene?
The canonical SMILES for N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-phenylaniline;(6Z)-5-methylidene-6-prop-2-enylidenecyclohexa-1,3-diene is C=C/C=C(\C=C/C)Nc1ccc(-c2ccccc2)cc1.C=C/C=c1/ccccc1=C.
What is the InChIKey of N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-phenylaniline;(6Z)-5-methylidene-6-prop-2-enylidenecyclohexa-1,3-diene?
The InChIKey is PFECADZCGUEQBD-NHUFQVJDSA-N. The full InChI is InChI=1S/C19H19N.C10H10/c1-3-8-18(9-4-2)20-19-14-12-17(13-15-19)16-10-6-5-7-11-16;1-3-6-10-8-5-4-7-9(10)2/h3-15,20H,1H2,2H3;3-8H,1-2H2/b9-4-,18-8+;10-6-.
What are the key properties of N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-phenylaniline;(6Z)-5-methylidene-6-prop-2-enylidenecyclohexa-1,3-diene?
N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-phenylaniline;(6Z)-5-methylidene-6-prop-2-enylidenecyclohexa-1,3-diene has a molecular weight of 391.56 g/mol, XLogP of 6.47, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-phenylaniline;(6Z)-5-methylidene-6-prop-2-enylidenecyclohexa-1,3-diene is sourced from PubChem (CID 143811434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).