(Z)-N'-(4-cyclopenta-1,3-dien-1-yl-3-iminobut-1-en-2-yl)-1-(2-fluorophenyl)-N-[3-(2-fluorophenyl)prop-1-en-2-yl]-N'-methylethene-1,2-diamine

C27H27F2N3 — CID 146409516

About (Z)-N'-(4-cyclopenta-1,3-dien-1-yl-3-iminobut-1-en-2-yl)-1-(2-fluorophenyl)-N-[3-(2-fluorophenyl)prop-1-en-2-yl]-N'-methylethene-1,2-diamine

(Z)-N'-(4-cyclopenta-1,3-dien-1-yl-3-iminobut-1-en-2-yl)-1-(2-fluorophenyl)-N-[3-(2-fluorophenyl)prop-1-en-2-yl]-N'-methylethene-1,2-diamine (PubChem CID 146409516) has the molecular formula C27H27F2N3 and a molecular weight of 431.53 g/mol. Its IUPAC name is (Z)-N'-(4-cyclopenta-1,3-dien-1-yl-3-iminobut-1-en-2-yl)-1-(2-fluorophenyl)-N-[3-(2-fluorophenyl)prop-1-en-2-yl]-N'-methylethene-1,2-diamine.

Molecular Properties

• Compound Name: (Z)-N'-(4-cyclopenta-1,3-dien-1-yl-3-iminobut-1-en-2-yl)-1-(2-fluorophenyl)-N-[3-(2-fluorophenyl)prop-1-en-2-yl]-N'-methylethene-1,2-diamine
• PubChem CID: 146409516
• Molecular Formula: C27H27F2N3
• Molecular Weight: 431.53 g/mol
• Exact Mass: 431.22
• IUPAC Name: (Z)-N'-(4-cyclopenta-1,3-dien-1-yl-3-iminobut-1-en-2-yl)-1-(2-fluorophenyl)-N-[3-(2-fluorophenyl)prop-1-en-2-yl]-N'-methylethene-1,2-diamine
• SMILES: [H]/N=C(\CC1=CC=CC1)C(=C)N(C)/C=C(\NC(=C)Cc1ccccc1F)c1ccccc1F
• InChI: InChI=1S/C27H27F2N3/c1-19(16-22-12-6-8-14-24(22)28)31-27(23-13-7-9-15-25(23)29)18-32(3)20(2)26(30)17-21-10-4-5-11-21/h4-10,12-15,18,30-31H,1-2,11,16-17H2,3H3/b27-18-,30-26+
• InChIKey: SRSLWKJVQFWYRL-ZAOWFPJKSA-N
• XLogP: 6.35
• TPSA: 39.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.53
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-N'-(4-cyclopenta-1,3-dien-1-yl-3-iminobut-1-en-2-yl)-1-(2-fluorophenyl)-N-[3-(2-fluorophenyl)prop-1-en-2-yl]-N'-methylethene-1,2-diamine?

The IUPAC name of (Z)-N'-(4-cyclopenta-1,3-dien-1-yl-3-iminobut-1-en-2-yl)-1-(2-fluorophenyl)-N-[3-(2-fluorophenyl)prop-1-en-2-yl]-N'-methylethene-1,2-diamine (CID 146409516) is (Z)-N'-(4-cyclopenta-1,3-dien-1-yl-3-iminobut-1-en-2-yl)-1-(2-fluorophenyl)-N-[3-(2-fluorophenyl)prop-1-en-2-yl]-N'-methylethene-1,2-diamine.

What is the SMILES notation for (Z)-N'-(4-cyclopenta-1,3-dien-1-yl-3-iminobut-1-en-2-yl)-1-(2-fluorophenyl)-N-[3-(2-fluorophenyl)prop-1-en-2-yl]-N'-methylethene-1,2-diamine?

The canonical SMILES for (Z)-N'-(4-cyclopenta-1,3-dien-1-yl-3-iminobut-1-en-2-yl)-1-(2-fluorophenyl)-N-[3-(2-fluorophenyl)prop-1-en-2-yl]-N'-methylethene-1,2-diamine is [H]/N=C(\CC1=CC=CC1)C(=C)N(C)/C=C(\NC(=C)Cc1ccccc1F)c1ccccc1F.

What is the InChIKey of (Z)-N'-(4-cyclopenta-1,3-dien-1-yl-3-iminobut-1-en-2-yl)-1-(2-fluorophenyl)-N-[3-(2-fluorophenyl)prop-1-en-2-yl]-N'-methylethene-1,2-diamine?

The InChIKey is SRSLWKJVQFWYRL-ZAOWFPJKSA-N. The full InChI is InChI=1S/C27H27F2N3/c1-19(16-22-12-6-8-14-24(22)28)31-27(23-13-7-9-15-25(23)29)18-32(3)20(2)26(30)17-21-10-4-5-11-21/h4-10,12-15,18,30-31H,1-2,11,16-17H2,3H3/b27-18-,30-26+.

What are the key properties of (Z)-N'-(4-cyclopenta-1,3-dien-1-yl-3-iminobut-1-en-2-yl)-1-(2-fluorophenyl)-N-[3-(2-fluorophenyl)prop-1-en-2-yl]-N'-methylethene-1,2-diamine?

(Z)-N'-(4-cyclopenta-1,3-dien-1-yl-3-iminobut-1-en-2-yl)-1-(2-fluorophenyl)-N-[3-(2-fluorophenyl)prop-1-en-2-yl]-N'-methylethene-1,2-diamine has a molecular weight of 431.53 g/mol, XLogP of 6.35, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N'-(4-cyclopenta-1,3-dien-1-yl-3-iminobut-1-en-2-yl)-1-(2-fluorophenyl)-N-[3-(2-fluorophenyl)prop-1-en-2-yl]-N'-methylethene-1,2-diamine is sourced from PubChem (CID 146409516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).