2-[(2E,4Z)-5-amino-5-(4,6-dinaphthalen-2-yl-1,3,5-triazinan-2-yl)penta-2,4-dien-2-yl]-6-[(Z)-prop-1-enyl]aniline

C37H37N5 — CID 144660218

IUPAC2-[(2E,4Z)-5-amino-5-(4,6-dinaphthalen-2-yl-1,3,5-triazinan-2-yl)penta-2,4-dien-2-yl]-6-[(Z)-prop-1-enyl]aniline
SMILESC/C=C\c1cccc(/C(C)=C/C=C(\N)C2NC(c3ccc4ccccc4c3)NC(c3ccc4ccccc4c3)N2)c1N
InChIInChI=1S/C37H37N5/c1-3-9-27-14-8-15-32(34(27)39)24(2)16-21-33(38)37-41-35(30-19-17-25-10-4-6-12-28(25)22-30)40-36(42-37)31-20-18-26-11-5-7-13-29(26)23-31/h3-23,35-37,40-42H,38-39H2,1-2H3/b9-3-,24-16+,33-21-
InChIKeyGDNUXOMHWOOLGR-VQGNQWQTSA-N
MW551.74 g/mol
LogP7.36
Rot. Bonds6

About 2-[(2E,4Z)-5-amino-5-(4,6-dinaphthalen-2-yl-1,3,5-triazinan-2-yl)penta-2,4-dien-2-yl]-6-[(Z)-prop-1-enyl]aniline

2-[(2E,4Z)-5-amino-5-(4,6-dinaphthalen-2-yl-1,3,5-triazinan-2-yl)penta-2,4-dien-2-yl]-6-[(Z)-prop-1-enyl]aniline (PubChem CID 144660218) has the molecular formula C37H37N5 and a molecular weight of 551.74 g/mol. Its IUPAC name is 2-[(2E,4Z)-5-amino-5-(4,6-dinaphthalen-2-yl-1,3,5-triazinan-2-yl)penta-2,4-dien-2-yl]-6-[(Z)-prop-1-enyl]aniline.

Molecular Properties

Compound Name2-[(2E,4Z)-5-amino-5-(4,6-dinaphthalen-2-yl-1,3,5-triazinan-2-yl)penta-2,4-dien-2-yl]-6-[(Z)-prop-1-enyl]aniline
PubChem CID144660218
Molecular FormulaC37H37N5
Molecular Weight551.74 g/mol
Exact Mass551.30
IUPAC Name2-[(2E,4Z)-5-amino-5-(4,6-dinaphthalen-2-yl-1,3,5-triazinan-2-yl)penta-2,4-dien-2-yl]-6-[(Z)-prop-1-enyl]aniline
SMILESC/C=C\c1cccc(/C(C)=C/C=C(\N)C2NC(c3ccc4ccccc4c3)NC(c3ccc4ccccc4c3)N2)c1N
InChIInChI=1S/C37H37N5/c1-3-9-27-14-8-15-32(34(27)39)24(2)16-21-33(38)37-41-35(30-19-17-25-10-4-6-12-28(25)22-30)40-36(42-37)31-20-18-26-11-5-7-13-29(26)23-31/h3-23,35-37,40-42H,38-39H2,1-2H3/b9-3-,24-16+,33-21-
InChIKeyGDNUXOMHWOOLGR-VQGNQWQTSA-N
XLogP7.36
TPSA88.13 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.74
LogP ≤ 57.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2E,4Z)-5-amino-5-(4,6-dinaphthalen-2-yl-1,3,5-triazinan-2-yl)penta-2,4-dien-2-yl]-6-[(Z)-prop-1-enyl]aniline?
The IUPAC name of 2-[(2E,4Z)-5-amino-5-(4,6-dinaphthalen-2-yl-1,3,5-triazinan-2-yl)penta-2,4-dien-2-yl]-6-[(Z)-prop-1-enyl]aniline (CID 144660218) is 2-[(2E,4Z)-5-amino-5-(4,6-dinaphthalen-2-yl-1,3,5-triazinan-2-yl)penta-2,4-dien-2-yl]-6-[(Z)-prop-1-enyl]aniline.
What is the SMILES notation for 2-[(2E,4Z)-5-amino-5-(4,6-dinaphthalen-2-yl-1,3,5-triazinan-2-yl)penta-2,4-dien-2-yl]-6-[(Z)-prop-1-enyl]aniline?
The canonical SMILES for 2-[(2E,4Z)-5-amino-5-(4,6-dinaphthalen-2-yl-1,3,5-triazinan-2-yl)penta-2,4-dien-2-yl]-6-[(Z)-prop-1-enyl]aniline is C/C=C\c1cccc(/C(C)=C/C=C(\N)C2NC(c3ccc4ccccc4c3)NC(c3ccc4ccccc4c3)N2)c1N.
What is the InChIKey of 2-[(2E,4Z)-5-amino-5-(4,6-dinaphthalen-2-yl-1,3,5-triazinan-2-yl)penta-2,4-dien-2-yl]-6-[(Z)-prop-1-enyl]aniline?
The InChIKey is GDNUXOMHWOOLGR-VQGNQWQTSA-N. The full InChI is InChI=1S/C37H37N5/c1-3-9-27-14-8-15-32(34(27)39)24(2)16-21-33(38)37-41-35(30-19-17-25-10-4-6-12-28(25)22-30)40-36(42-37)31-20-18-26-11-5-7-13-29(26)23-31/h3-23,35-37,40-42H,38-39H2,1-2H3/b9-3-,24-16+,33-21-.
What are the key properties of 2-[(2E,4Z)-5-amino-5-(4,6-dinaphthalen-2-yl-1,3,5-triazinan-2-yl)penta-2,4-dien-2-yl]-6-[(Z)-prop-1-enyl]aniline?
2-[(2E,4Z)-5-amino-5-(4,6-dinaphthalen-2-yl-1,3,5-triazinan-2-yl)penta-2,4-dien-2-yl]-6-[(Z)-prop-1-enyl]aniline has a molecular weight of 551.74 g/mol, XLogP of 7.36, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,4Z)-5-amino-5-(4,6-dinaphthalen-2-yl-1,3,5-triazinan-2-yl)penta-2,4-dien-2-yl]-6-[(Z)-prop-1-enyl]aniline is sourced from PubChem (CID 144660218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).