N-[4-[(3Z,5E)-5-anilinoocta-3,5,7-trien-2-yl]phenyl]-4-(4-methylphenoxy)-N-phenylcyclohepta-1,3,5-trien-1-amine

C40H38N2O — CID 154692062

IUPACN-[4-[(3Z,5E)-5-anilinoocta-3,5,7-trien-2-yl]phenyl]-4-(4-methylphenoxy)-N-phenylcyclohepta-1,3,5-trien-1-amine
SMILESC=C/C=C(\C=C/C(C)c1ccc(N(C2=CC=C(Oc3ccc(C)cc3)C=CC2)c2ccccc2)cc1)Nc1ccccc1
InChIInChI=1S/C40H38N2O/c1-4-12-34(41-35-13-7-5-8-14-35)24-21-32(3)33-22-25-38(26-23-33)42(36-15-9-6-10-16-36)37-17-11-18-39(30-27-37)43-40-28-19-31(2)20-29-40/h4-16,18-30,32,41H,1,17H2,2-3H3/b24-21-,34-12+
InChIKeyLEHVBYFTCIVHCH-MHGVJYEBSA-N
MW562.76 g/mol
LogP10.78
Rot. Bonds11

About N-[4-[(3Z,5E)-5-anilinoocta-3,5,7-trien-2-yl]phenyl]-4-(4-methylphenoxy)-N-phenylcyclohepta-1,3,5-trien-1-amine

N-[4-[(3Z,5E)-5-anilinoocta-3,5,7-trien-2-yl]phenyl]-4-(4-methylphenoxy)-N-phenylcyclohepta-1,3,5-trien-1-amine (PubChem CID 154692062) has the molecular formula C40H38N2O and a molecular weight of 562.76 g/mol. Its IUPAC name is N-[4-[(3Z,5E)-5-anilinoocta-3,5,7-trien-2-yl]phenyl]-4-(4-methylphenoxy)-N-phenylcyclohepta-1,3,5-trien-1-amine.

Molecular Properties

Compound NameN-[4-[(3Z,5E)-5-anilinoocta-3,5,7-trien-2-yl]phenyl]-4-(4-methylphenoxy)-N-phenylcyclohepta-1,3,5-trien-1-amine
PubChem CID154692062
Molecular FormulaC40H38N2O
Molecular Weight562.76 g/mol
Exact Mass562.30
IUPAC NameN-[4-[(3Z,5E)-5-anilinoocta-3,5,7-trien-2-yl]phenyl]-4-(4-methylphenoxy)-N-phenylcyclohepta-1,3,5-trien-1-amine
SMILESC=C/C=C(\C=C/C(C)c1ccc(N(C2=CC=C(Oc3ccc(C)cc3)C=CC2)c2ccccc2)cc1)Nc1ccccc1
InChIInChI=1S/C40H38N2O/c1-4-12-34(41-35-13-7-5-8-14-35)24-21-32(3)33-22-25-38(26-23-33)42(36-15-9-6-10-16-36)37-17-11-18-39(30-27-37)43-40-28-19-31(2)20-29-40/h4-16,18-30,32,41H,1,17H2,2-3H3/b24-21-,34-12+
InChIKeyLEHVBYFTCIVHCH-MHGVJYEBSA-N
XLogP10.78
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.76
LogP ≤ 510.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[4-[(3Z,5E)-5-anilinoocta-3,5,7-trien-2-yl]phenyl]-4-(4-methylphenoxy)-N-phenylcyclohepta-1,3,5-trien-1-amine with MolForge

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Related Compounds

4-methyl-N-[(2E,4Z)-6-phenylhepta-2,4-dien-3-yl]aniline
CID 145025138
[4-[4-(N-[(1E,4E,7Z)-5-(N-(4-methoxyphenyl)anilino)cycloocta-1,4,7-trien-1-yl]anilino)cyclohepta-1,3,6-trien-1-yl]oxyphenyl]-(4-methylphenyl)methanone
CID 134388144
4-N-[4-(N-cyclohexa-1,5-dien-1-ylanilino)phenyl]-4-N-[4-(N-[(Z)-3-methylhex-4-en-2-yl]anilino)phenyl]-1-N,1-N-diphenylcyclohepta-1,3,5-triene-1,4-diamine
CID 138666209
1-N-[4-[4-(N-[4-(4-methyl-N-(4-methylphenyl)anilino)cyclohexa-1,3-dien-1-yl]anilino)phenyl]phenyl]-4-N,4-N-bis(4-methylphenyl)-1-N-phenylbenzene-1,4-diamine
CID 138636998
N-[(3E,5Z)-2,7-dimethylnona-1,3,5-trien-4-yl]aniline
CID 145266659
4-methyl-N-(4-methylphenyl)-N-[4-(1-phenylbuta-1,3-dienyl)phenyl]aniline
CID 173389994
benzene;4-[(E)-2-[4-[4-[(E)-2-[4-(N-methylanilino)phenyl]ethenyl]phenyl]cyclohepta-1,3,6-trien-1-yl]ethenyl]-N,N-diphenylcyclohepta-1,3,5-trien-1-amine
CID 143983833
N-[4-[4-(N-methylanilino)phenoxy]phenyl]-4-(4-methylphenyl)-N-phenylaniline
CID 23593163
2-(4-methyl-N-methylsulfonylanilino)-N-(4-phenoxyphenyl)propanamide
CID 2964511
N-[4-[4-(N-[(3E)-hexa-1,3,5-trien-3-yl]-4-methylanilino)phenyl]phenyl]-4-methyl-N-phenylaniline
CID 166937509
1-N-cyclohepta-1,3,5-trien-1-yl-1-N,4-N,4-N-triphenylbenzene-1,4-diamine
CID 142961371
2-(4-methylphenoxy)-N-[4-(N-propan-2-ylanilino)phenyl]acetamide
CID 3602002

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3Z,5E)-5-anilinoocta-3,5,7-trien-2-yl]phenyl]-4-(4-methylphenoxy)-N-phenylcyclohepta-1,3,5-trien-1-amine?
The IUPAC name of N-[4-[(3Z,5E)-5-anilinoocta-3,5,7-trien-2-yl]phenyl]-4-(4-methylphenoxy)-N-phenylcyclohepta-1,3,5-trien-1-amine (CID 154692062) is N-[4-[(3Z,5E)-5-anilinoocta-3,5,7-trien-2-yl]phenyl]-4-(4-methylphenoxy)-N-phenylcyclohepta-1,3,5-trien-1-amine.
What is the SMILES notation for N-[4-[(3Z,5E)-5-anilinoocta-3,5,7-trien-2-yl]phenyl]-4-(4-methylphenoxy)-N-phenylcyclohepta-1,3,5-trien-1-amine?
The canonical SMILES for N-[4-[(3Z,5E)-5-anilinoocta-3,5,7-trien-2-yl]phenyl]-4-(4-methylphenoxy)-N-phenylcyclohepta-1,3,5-trien-1-amine is C=C/C=C(\C=C/C(C)c1ccc(N(C2=CC=C(Oc3ccc(C)cc3)C=CC2)c2ccccc2)cc1)Nc1ccccc1.
What is the InChIKey of N-[4-[(3Z,5E)-5-anilinoocta-3,5,7-trien-2-yl]phenyl]-4-(4-methylphenoxy)-N-phenylcyclohepta-1,3,5-trien-1-amine?
The InChIKey is LEHVBYFTCIVHCH-MHGVJYEBSA-N. The full InChI is InChI=1S/C40H38N2O/c1-4-12-34(41-35-13-7-5-8-14-35)24-21-32(3)33-22-25-38(26-23-33)42(36-15-9-6-10-16-36)37-17-11-18-39(30-27-37)43-40-28-19-31(2)20-29-40/h4-16,18-30,32,41H,1,17H2,2-3H3/b24-21-,34-12+.
What are the key properties of N-[4-[(3Z,5E)-5-anilinoocta-3,5,7-trien-2-yl]phenyl]-4-(4-methylphenoxy)-N-phenylcyclohepta-1,3,5-trien-1-amine?
N-[4-[(3Z,5E)-5-anilinoocta-3,5,7-trien-2-yl]phenyl]-4-(4-methylphenoxy)-N-phenylcyclohepta-1,3,5-trien-1-amine has a molecular weight of 562.76 g/mol, XLogP of 10.78, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3Z,5E)-5-anilinoocta-3,5,7-trien-2-yl]phenyl]-4-(4-methylphenoxy)-N-phenylcyclohepta-1,3,5-trien-1-amine is sourced from PubChem (CID 154692062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).