(Z)-2-[4-[5-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]naphthalen-1-yl]phenyl]-3-iminoprop-1-en-1-amine

C40H31N5 — CID 139314716

IUPAC(Z)-2-[4-[5-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]naphthalen-1-yl]phenyl]-3-iminoprop-1-en-1-amine
SMILES[H]/N=C/C(=C\N)c1ccc(-c2cccc3c(-c4ccc(C5=NC(c6ccccc6)NC(c6ccccc6)=N5)cc4)cccc23)cc1
InChIInChI=1S/C40H31N5/c41-25-33(26-42)27-17-19-28(20-18-27)34-13-7-16-37-35(14-8-15-36(34)37)29-21-23-32(24-22-29)40-44-38(30-9-3-1-4-10-30)43-39(45-40)31-11-5-2-6-12-31/h1-26,38,41H,42H2,(H,43,44,45)/b33-26+,41-25+
InChIKeyKMKKAHNVCGTFEZ-SOAUXUHKSA-N
MW581.72 g/mol
LogP8.62
Rot. Bonds7

About (Z)-2-[4-[5-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]naphthalen-1-yl]phenyl]-3-iminoprop-1-en-1-amine

(Z)-2-[4-[5-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]naphthalen-1-yl]phenyl]-3-iminoprop-1-en-1-amine (PubChem CID 139314716) has the molecular formula C40H31N5 and a molecular weight of 581.72 g/mol. Its IUPAC name is (Z)-2-[4-[5-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]naphthalen-1-yl]phenyl]-3-iminoprop-1-en-1-amine.

Molecular Properties

Compound Name(Z)-2-[4-[5-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]naphthalen-1-yl]phenyl]-3-iminoprop-1-en-1-amine
PubChem CID139314716
Molecular FormulaC40H31N5
Molecular Weight581.72 g/mol
Exact Mass581.26
IUPAC Name(Z)-2-[4-[5-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]naphthalen-1-yl]phenyl]-3-iminoprop-1-en-1-amine
SMILES[H]/N=C/C(=C\N)c1ccc(-c2cccc3c(-c4ccc(C5=NC(c6ccccc6)NC(c6ccccc6)=N5)cc4)cccc23)cc1
InChIInChI=1S/C40H31N5/c41-25-33(26-42)27-17-19-28(20-18-27)34-13-7-16-37-35(14-8-15-36(34)37)29-21-23-32(24-22-29)40-44-38(30-9-3-1-4-10-30)43-39(45-40)31-11-5-2-6-12-31/h1-26,38,41H,42H2,(H,43,44,45)/b33-26+,41-25+
InChIKeyKMKKAHNVCGTFEZ-SOAUXUHKSA-N
XLogP8.62
TPSA86.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.72
LogP ≤ 58.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (Z)-2-[4-[5-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]naphthalen-1-yl]phenyl]-3-iminoprop-1-en-1-amine with MolForge

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Related Compounds

4-[4-[4-[3-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]phenyl]naphthalen-1-yl]aniline
CID 154940521
7-[4-[4-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]naphthalen-1-yl]phenyl]-1H-indole
CID 146647440
4-[4-[4-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)phenyl]naphthalen-1-yl]-2,6-diphenyl-1,2-dihydro-1,3,5-triazine
CID 148755581
(1E,3Z)-2-[4-[5-[4-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]naphthalen-1-yl]phenyl]penta-1,3-dien-1-amine
CID 139314463
2-[4-[1-[2-[4-(4,6-diphenyl-1,2-dihydro-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]naphthalen-2-yl]phenyl]-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine
CID 129227953
2-[4-[4-[4-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]-3-iodoiminoprop-1-en-1-amine
CID 163832368
9-[9-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]dibenzofuran-4-yl]-4-phenylcarbazole
CID 163754260
5-[4-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]-10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenazine
CID 136941858
6-[4-(4-naphthalen-1-ylphenyl)naphtho[2,3-b][1]benzofuran-2-yl]-2,4-diphenyl-1,2-dihydro-1,3,5-triazine
CID 156553975
2-(4-naphthalen-1-ylphenyl)-6-[2-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-4-phenyl-1,2-dihydro-1,3,5-triazine
CID 145340320
4-[4-(2-naphthalen-2-ylnaphthalen-1-yl)phenyl]-2,6-diphenyl-1,2-dihydro-1,3,5-triazine
CID 154940466
2,4-diphenyl-6-[3-[3-[2-phenyl-4-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]phenyl]phenyl]-1,3,5-triazine
CID 166022884

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[4-[5-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]naphthalen-1-yl]phenyl]-3-iminoprop-1-en-1-amine?
The IUPAC name of (Z)-2-[4-[5-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]naphthalen-1-yl]phenyl]-3-iminoprop-1-en-1-amine (CID 139314716) is (Z)-2-[4-[5-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]naphthalen-1-yl]phenyl]-3-iminoprop-1-en-1-amine.
What is the SMILES notation for (Z)-2-[4-[5-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]naphthalen-1-yl]phenyl]-3-iminoprop-1-en-1-amine?
The canonical SMILES for (Z)-2-[4-[5-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]naphthalen-1-yl]phenyl]-3-iminoprop-1-en-1-amine is [H]/N=C/C(=C\N)c1ccc(-c2cccc3c(-c4ccc(C5=NC(c6ccccc6)NC(c6ccccc6)=N5)cc4)cccc23)cc1.
What is the InChIKey of (Z)-2-[4-[5-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]naphthalen-1-yl]phenyl]-3-iminoprop-1-en-1-amine?
The InChIKey is KMKKAHNVCGTFEZ-SOAUXUHKSA-N. The full InChI is InChI=1S/C40H31N5/c41-25-33(26-42)27-17-19-28(20-18-27)34-13-7-16-37-35(14-8-15-36(34)37)29-21-23-32(24-22-29)40-44-38(30-9-3-1-4-10-30)43-39(45-40)31-11-5-2-6-12-31/h1-26,38,41H,42H2,(H,43,44,45)/b33-26+,41-25+.
What are the key properties of (Z)-2-[4-[5-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]naphthalen-1-yl]phenyl]-3-iminoprop-1-en-1-amine?
(Z)-2-[4-[5-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]naphthalen-1-yl]phenyl]-3-iminoprop-1-en-1-amine has a molecular weight of 581.72 g/mol, XLogP of 8.62, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[4-[5-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]naphthalen-1-yl]phenyl]-3-iminoprop-1-en-1-amine is sourced from PubChem (CID 139314716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).