(1E,6Z)-1-N-cyclohepta-1,3,6-trien-1-yl-1-N,5-N,5-N-triphenylocta-1,3,6-triene-1,5-diamine

C33H32N2 — CID 142961369

IUPAC(1E,6Z)-1-N-cyclohepta-1,3,6-trien-1-yl-1-N,5-N,5-N-triphenylocta-1,3,6-triene-1,5-diamine
SMILESC/C=C\C(C=C/C=C/N(C1=CC=CCC=C1)c1ccccc1)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H32N2/c1-2-18-31(35(32-23-12-6-13-24-32)33-25-14-7-15-26-33)27-16-17-28-34(30-21-10-5-11-22-30)29-19-8-3-4-9-20-29/h2-3,5-28,31H,4H2,1H3/b18-2-,27-16?,28-17+
InChIKeyFZUWJFBHADJKQB-JZAOFHFKSA-N
MW456.63 g/mol
LogP8.75
Rot. Bonds9

About (1E,6Z)-1-N-cyclohepta-1,3,6-trien-1-yl-1-N,5-N,5-N-triphenylocta-1,3,6-triene-1,5-diamine

(1E,6Z)-1-N-cyclohepta-1,3,6-trien-1-yl-1-N,5-N,5-N-triphenylocta-1,3,6-triene-1,5-diamine (PubChem CID 142961369) has the molecular formula C33H32N2 and a molecular weight of 456.63 g/mol. Its IUPAC name is (1E,6Z)-1-N-cyclohepta-1,3,6-trien-1-yl-1-N,5-N,5-N-triphenylocta-1,3,6-triene-1,5-diamine.

Molecular Properties

Compound Name(1E,6Z)-1-N-cyclohepta-1,3,6-trien-1-yl-1-N,5-N,5-N-triphenylocta-1,3,6-triene-1,5-diamine
PubChem CID142961369
Molecular FormulaC33H32N2
Molecular Weight456.63 g/mol
Exact Mass456.26
IUPAC Name(1E,6Z)-1-N-cyclohepta-1,3,6-trien-1-yl-1-N,5-N,5-N-triphenylocta-1,3,6-triene-1,5-diamine
SMILESC/C=C\C(C=C/C=C/N(C1=CC=CCC=C1)c1ccccc1)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H32N2/c1-2-18-31(35(32-23-12-6-13-24-32)33-25-14-7-15-26-33)27-16-17-28-34(30-21-10-5-11-22-30)29-19-8-3-4-9-20-29/h2-3,5-28,31H,4H2,1H3/b18-2-,27-16?,28-17+
InChIKeyFZUWJFBHADJKQB-JZAOFHFKSA-N
XLogP8.75
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.63
LogP ≤ 58.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

N-cyclohepta-1,3,6-trien-1-yl-N-phenylhydroxylamine
CID 142912112
1-N,5-N-di(cyclohepta-1,3,6-trien-1-yl)-2,4,6-triethyl-1-N,3-N,3-N,5-N-tetraphenylbenzene-1,3,5-triamine
CID 129146041
3-(1-phenylethyl)cyclohepta-1,3,5-triene
CID 123815989
cyclohepta-1,3,6-trien-1-yl-dimethyl-phenylazanium
CID 90938590
CID 101008842
CID 101008842
4-[4-(N-[(3Z,5Z)-hepta-3,5-dien-2-yl]anilino)phenyl]-N,N-diphenylaniline
CID 167084027
[(2E,5E)-hepta-2,5-dien-4-yl]benzene
CID 102268055
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
N-[4-[(4E,6E)-7-[cyclohepta-1,4,6-trien-1-yl(naphthalen-1-yl)amino]octa-1,4,6-trien-4-yl]cyclohepta-1,3,6-trien-1-yl]-N-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]naphthalen-1-amine
CID 146492274
(E)-1-N,1-N-diphenylbut-1-ene-1,3-diamine
CID 101288981
N-cyclohepta-1,3,6-trien-1-yl-N,9-diphenyl-6-[4-(4-phenylphenyl)phenyl]carbazol-2-amine
CID 146625646
N-[4-[4-[4-[cyclohepta-1,3,6-trien-1-yl(cyclohepta-1,4,6-trien-1-yl)amino]phenyl]phenyl]phenyl]-N-phenylbicyclo[4.1.0]hepta-2,4-dien-3-amine
CID 143144037

Frequently Asked Questions

What is the IUPAC name of (1E,6Z)-1-N-cyclohepta-1,3,6-trien-1-yl-1-N,5-N,5-N-triphenylocta-1,3,6-triene-1,5-diamine?
The IUPAC name of (1E,6Z)-1-N-cyclohepta-1,3,6-trien-1-yl-1-N,5-N,5-N-triphenylocta-1,3,6-triene-1,5-diamine (CID 142961369) is (1E,6Z)-1-N-cyclohepta-1,3,6-trien-1-yl-1-N,5-N,5-N-triphenylocta-1,3,6-triene-1,5-diamine.
What is the SMILES notation for (1E,6Z)-1-N-cyclohepta-1,3,6-trien-1-yl-1-N,5-N,5-N-triphenylocta-1,3,6-triene-1,5-diamine?
The canonical SMILES for (1E,6Z)-1-N-cyclohepta-1,3,6-trien-1-yl-1-N,5-N,5-N-triphenylocta-1,3,6-triene-1,5-diamine is C/C=C\C(C=C/C=C/N(C1=CC=CCC=C1)c1ccccc1)N(c1ccccc1)c1ccccc1.
What is the InChIKey of (1E,6Z)-1-N-cyclohepta-1,3,6-trien-1-yl-1-N,5-N,5-N-triphenylocta-1,3,6-triene-1,5-diamine?
The InChIKey is FZUWJFBHADJKQB-JZAOFHFKSA-N. The full InChI is InChI=1S/C33H32N2/c1-2-18-31(35(32-23-12-6-13-24-32)33-25-14-7-15-26-33)27-16-17-28-34(30-21-10-5-11-22-30)29-19-8-3-4-9-20-29/h2-3,5-28,31H,4H2,1H3/b18-2-,27-16?,28-17+.
What are the key properties of (1E,6Z)-1-N-cyclohepta-1,3,6-trien-1-yl-1-N,5-N,5-N-triphenylocta-1,3,6-triene-1,5-diamine?
(1E,6Z)-1-N-cyclohepta-1,3,6-trien-1-yl-1-N,5-N,5-N-triphenylocta-1,3,6-triene-1,5-diamine has a molecular weight of 456.63 g/mol, XLogP of 8.75, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,6Z)-1-N-cyclohepta-1,3,6-trien-1-yl-1-N,5-N,5-N-triphenylocta-1,3,6-triene-1,5-diamine is sourced from PubChem (CID 142961369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).