4-N-(4-cyclohexa-1,3-dien-1-ylphenyl)-1-N-methyl-4-N-(4-phenylnaphthalen-1-yl)benzene-1,4-diamine;ethane;1-ethyl-2-methylbenzene

C46H48N2 — CID 142473999

About 4-N-(4-cyclohexa-1,3-dien-1-ylphenyl)-1-N-methyl-4-N-(4-phenylnaphthalen-1-yl)benzene-1,4-diamine;ethane;1-ethyl-2-methylbenzene

4-N-(4-cyclohexa-1,3-dien-1-ylphenyl)-1-N-methyl-4-N-(4-phenylnaphthalen-1-yl)benzene-1,4-diamine;ethane;1-ethyl-2-methylbenzene (PubChem CID 142473999) has the molecular formula C46H48N2 and a molecular weight of 628.90 g/mol. Its IUPAC name is 4-N-(4-cyclohexa-1,3-dien-1-ylphenyl)-1-N-methyl-4-N-(4-phenylnaphthalen-1-yl)benzene-1,4-diamine;ethane;1-ethyl-2-methylbenzene.

Molecular Properties

• Compound Name: 4-N-(4-cyclohexa-1,3-dien-1-ylphenyl)-1-N-methyl-4-N-(4-phenylnaphthalen-1-yl)benzene-1,4-diamine;ethane;1-ethyl-2-methylbenzene
• PubChem CID: 142473999
• Molecular Formula: C46H48N2
• Molecular Weight: 628.90 g/mol
• Exact Mass: 628.38
• IUPAC Name: 4-N-(4-cyclohexa-1,3-dien-1-ylphenyl)-1-N-methyl-4-N-(4-phenylnaphthalen-1-yl)benzene-1,4-diamine;ethane;1-ethyl-2-methylbenzene
• SMILES: CC.CCc1ccccc1C.CNc1ccc(N(c2ccc(C3=CC=CCC3)cc2)c2ccc(-c3ccccc3)c3ccccc23)cc1
• InChI: InChI=1S/C35H30N2.C9H12.C2H6/c1-36-29-18-22-31(23-19-29)37(30-20-16-27(17-21-30)26-10-4-2-5-11-26)35-25-24-32(28-12-6-3-7-13-28)33-14-8-9-15-34(33)35;1-3-9-7-5-4-6-8(9)2;1-2/h2-4,6-10,12-25,36H,5,11H2,1H3;4-7H,3H2,1-2H3;1-2H3
• InChIKey: GWMPVQMYYLBNPV-UHFFFAOYSA-N
• XLogP: 13.34
• TPSA: 15.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.90
LogP ≤ 5	13.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-cyclohexa-1,3-dien-1-ylphenyl)-1-N-methyl-4-N-(4-phenylnaphthalen-1-yl)benzene-1,4-diamine;ethane;1-ethyl-2-methylbenzene?

The IUPAC name of 4-N-(4-cyclohexa-1,3-dien-1-ylphenyl)-1-N-methyl-4-N-(4-phenylnaphthalen-1-yl)benzene-1,4-diamine;ethane;1-ethyl-2-methylbenzene (CID 142473999) is 4-N-(4-cyclohexa-1,3-dien-1-ylphenyl)-1-N-methyl-4-N-(4-phenylnaphthalen-1-yl)benzene-1,4-diamine;ethane;1-ethyl-2-methylbenzene.

What is the SMILES notation for 4-N-(4-cyclohexa-1,3-dien-1-ylphenyl)-1-N-methyl-4-N-(4-phenylnaphthalen-1-yl)benzene-1,4-diamine;ethane;1-ethyl-2-methylbenzene?

The canonical SMILES for 4-N-(4-cyclohexa-1,3-dien-1-ylphenyl)-1-N-methyl-4-N-(4-phenylnaphthalen-1-yl)benzene-1,4-diamine;ethane;1-ethyl-2-methylbenzene is CC.CCc1ccccc1C.CNc1ccc(N(c2ccc(C3=CC=CCC3)cc2)c2ccc(-c3ccccc3)c3ccccc23)cc1.

What is the InChIKey of 4-N-(4-cyclohexa-1,3-dien-1-ylphenyl)-1-N-methyl-4-N-(4-phenylnaphthalen-1-yl)benzene-1,4-diamine;ethane;1-ethyl-2-methylbenzene?

The InChIKey is GWMPVQMYYLBNPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30N2.C9H12.C2H6/c1-36-29-18-22-31(23-19-29)37(30-20-16-27(17-21-30)26-10-4-2-5-11-26)35-25-24-32(28-12-6-3-7-13-28)33-14-8-9-15-34(33)35;1-3-9-7-5-4-6-8(9)2;1-2/h2-4,6-10,12-25,36H,5,11H2,1H3;4-7H,3H2,1-2H3;1-2H3.

What are the key properties of 4-N-(4-cyclohexa-1,3-dien-1-ylphenyl)-1-N-methyl-4-N-(4-phenylnaphthalen-1-yl)benzene-1,4-diamine;ethane;1-ethyl-2-methylbenzene?

4-N-(4-cyclohexa-1,3-dien-1-ylphenyl)-1-N-methyl-4-N-(4-phenylnaphthalen-1-yl)benzene-1,4-diamine;ethane;1-ethyl-2-methylbenzene has a molecular weight of 628.90 g/mol, XLogP of 13.34, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(4-cyclohexa-1,3-dien-1-ylphenyl)-1-N-methyl-4-N-(4-phenylnaphthalen-1-yl)benzene-1,4-diamine;ethane;1-ethyl-2-methylbenzene is sourced from PubChem (CID 142473999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).