N-cyclohexa-1,3-dien-1-yl-N-[4-[(E)-3,4-dihydro-2H-quinolin-1-yliminomethyl]cyclohexa-2,4-dien-1-yl]aniline

C28H29N3 — CID 172940170

IUPACN-cyclohexa-1,3-dien-1-yl-N-[4-[(E)-3,4-dihydro-2H-quinolin-1-yliminomethyl]cyclohexa-2,4-dien-1-yl]aniline
SMILESC1=CCCC(N(c2ccccc2)C2C=CC(/C=N/N3CCCc4ccccc43)=CC2)=C1
InChIInChI=1S/C28H29N3/c1-3-12-25(13-4-1)31(26-14-5-2-6-15-26)27-19-17-23(18-20-27)22-29-30-21-9-11-24-10-7-8-16-28(24)30/h1-5,7-8,10,12-14,16-19,22,27H,6,9,11,15,20-21H2/b29-22+
InChIKeyVHLJZQCRWKKCFI-QUPMIFSKSA-N
MW407.56 g/mol
LogP6.42
Rot. Bonds5

About N-cyclohexa-1,3-dien-1-yl-N-[4-[(E)-3,4-dihydro-2H-quinolin-1-yliminomethyl]cyclohexa-2,4-dien-1-yl]aniline

N-cyclohexa-1,3-dien-1-yl-N-[4-[(E)-3,4-dihydro-2H-quinolin-1-yliminomethyl]cyclohexa-2,4-dien-1-yl]aniline (PubChem CID 172940170) has the molecular formula C28H29N3 and a molecular weight of 407.56 g/mol. Its IUPAC name is N-cyclohexa-1,3-dien-1-yl-N-[4-[(E)-3,4-dihydro-2H-quinolin-1-yliminomethyl]cyclohexa-2,4-dien-1-yl]aniline.

Molecular Properties

Compound NameN-cyclohexa-1,3-dien-1-yl-N-[4-[(E)-3,4-dihydro-2H-quinolin-1-yliminomethyl]cyclohexa-2,4-dien-1-yl]aniline
PubChem CID172940170
Molecular FormulaC28H29N3
Molecular Weight407.56 g/mol
Exact Mass407.24
IUPAC NameN-cyclohexa-1,3-dien-1-yl-N-[4-[(E)-3,4-dihydro-2H-quinolin-1-yliminomethyl]cyclohexa-2,4-dien-1-yl]aniline
SMILESC1=CCCC(N(c2ccccc2)C2C=CC(/C=N/N3CCCc4ccccc43)=CC2)=C1
InChIInChI=1S/C28H29N3/c1-3-12-25(13-4-1)31(26-14-5-2-6-15-26)27-19-17-23(18-20-27)22-29-30-21-9-11-24-10-7-8-16-28(24)30/h1-5,7-8,10,12-14,16-19,22,27H,6,9,11,15,20-21H2/b29-22+
InChIKeyVHLJZQCRWKKCFI-QUPMIFSKSA-N
XLogP6.42
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.56
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-(3,4-dihydro-2H-quinolin-1-yl)-1-phenylmethanimine
CID 12914611
(E)-N-(3,4-dihydro-2H-quinolin-1-yl)ethanimine
CID 12023374
(NE)-N-[(4Z)-8-(3,4-dihydro-2H-quinolin-1-yl)cyclooct-4-en-1-ylidene]hydroxylamine
CID 43835230
2-N,7-N-di(cyclohexa-1,3-dien-1-yl)-7-N-cyclohexa-2,4-dien-1-yl-2-N,2-N',2-N',7-N',7-N'-pentakis-phenyl-9,9'-spirobi[3,4,5,6-tetrahydrofluorene]-2,2',7,7'-tetramine
CID 168834129
N-[(1S)-4-bromocyclohexa-2,4-dien-1-yl]-N-phenylaniline
CID 144816017
N-[4-[4-[N-(4a,8a-dihydronaphthalen-2-yl)anilino]cyclohexa-1,5-dien-1-yl]cyclohexa-1,5-dien-1-yl]-N-cyclohexa-1,3-dien-1-yl-8a-methyl-4aH-naphthalen-2-amine
CID 166943407
N-(2,3-dihydroindol-1-yl)-1-thiophen-2-ylmethanimine
CID 165346469
4-tert-butyl-N-cyclohexa-1,3-dien-1-yl-N-cyclohexa-2,4-dien-1-ylcyclohexa-1,5-dien-1-amine
CID 59523998
1-[(E)-3,4-dihydro-2H-quinolin-1-yliminomethyl]-6,7,8,9-tetrahydrodibenzofuran-2-ol
CID 135683533
18-N-cyclohexa-1,3-dien-1-yl-5-N,18-N-di(phenanthren-3-yl)-5-N-phenyl-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,12,15(20),16,18-octaene-5,18-diamine
CID 154471698
3-N-cyclohexa-2,4-dien-1-yl-9-[2-[6-(N-cyclohexa-1,3-dien-1-ylanilino)-3-(N-phenylanilino)-1,2-dihydrocarbazol-9-yl]cyclobutyl]-3-N,6-N,6-N-triphenylcarbazole-3,6-diamine
CID 170177812
(NE)-N-[(2R)-2-(3,4-dihydro-2H-quinolin-1-yl)cyclopentylidene]hydroxylamine
CID 98157882

Frequently Asked Questions

What is the IUPAC name of N-cyclohexa-1,3-dien-1-yl-N-[4-[(E)-3,4-dihydro-2H-quinolin-1-yliminomethyl]cyclohexa-2,4-dien-1-yl]aniline?
The IUPAC name of N-cyclohexa-1,3-dien-1-yl-N-[4-[(E)-3,4-dihydro-2H-quinolin-1-yliminomethyl]cyclohexa-2,4-dien-1-yl]aniline (CID 172940170) is N-cyclohexa-1,3-dien-1-yl-N-[4-[(E)-3,4-dihydro-2H-quinolin-1-yliminomethyl]cyclohexa-2,4-dien-1-yl]aniline.
What is the SMILES notation for N-cyclohexa-1,3-dien-1-yl-N-[4-[(E)-3,4-dihydro-2H-quinolin-1-yliminomethyl]cyclohexa-2,4-dien-1-yl]aniline?
The canonical SMILES for N-cyclohexa-1,3-dien-1-yl-N-[4-[(E)-3,4-dihydro-2H-quinolin-1-yliminomethyl]cyclohexa-2,4-dien-1-yl]aniline is C1=CCCC(N(c2ccccc2)C2C=CC(/C=N/N3CCCc4ccccc43)=CC2)=C1.
What is the InChIKey of N-cyclohexa-1,3-dien-1-yl-N-[4-[(E)-3,4-dihydro-2H-quinolin-1-yliminomethyl]cyclohexa-2,4-dien-1-yl]aniline?
The InChIKey is VHLJZQCRWKKCFI-QUPMIFSKSA-N. The full InChI is InChI=1S/C28H29N3/c1-3-12-25(13-4-1)31(26-14-5-2-6-15-26)27-19-17-23(18-20-27)22-29-30-21-9-11-24-10-7-8-16-28(24)30/h1-5,7-8,10,12-14,16-19,22,27H,6,9,11,15,20-21H2/b29-22+.
What are the key properties of N-cyclohexa-1,3-dien-1-yl-N-[4-[(E)-3,4-dihydro-2H-quinolin-1-yliminomethyl]cyclohexa-2,4-dien-1-yl]aniline?
N-cyclohexa-1,3-dien-1-yl-N-[4-[(E)-3,4-dihydro-2H-quinolin-1-yliminomethyl]cyclohexa-2,4-dien-1-yl]aniline has a molecular weight of 407.56 g/mol, XLogP of 6.42, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexa-1,3-dien-1-yl-N-[4-[(E)-3,4-dihydro-2H-quinolin-1-yliminomethyl]cyclohexa-2,4-dien-1-yl]aniline is sourced from PubChem (CID 172940170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).