N-[(Z)-2-[4-[1,2-bis(ethenyl)-3-naphthalen-2-ylphenanthren-9-yl]phenyl]-2-(methylideneamino)ethenyl]-N-ethenylprop-2-en-1-amine

C42H34N2 — CID 143743326

About N-[(Z)-2-[4-[1,2-bis(ethenyl)-3-naphthalen-2-ylphenanthren-9-yl]phenyl]-2-(methylideneamino)ethenyl]-N-ethenylprop-2-en-1-amine

N-[(Z)-2-[4-[1,2-bis(ethenyl)-3-naphthalen-2-ylphenanthren-9-yl]phenyl]-2-(methylideneamino)ethenyl]-N-ethenylprop-2-en-1-amine (PubChem CID 143743326) has the molecular formula C42H34N2 and a molecular weight of 566.75 g/mol. Its IUPAC name is N-[(Z)-2-[4-[1,2-bis(ethenyl)-3-naphthalen-2-ylphenanthren-9-yl]phenyl]-2-(methylideneamino)ethenyl]-N-ethenylprop-2-en-1-amine.

Molecular Properties

• Compound Name: N-[(Z)-2-[4-[1,2-bis(ethenyl)-3-naphthalen-2-ylphenanthren-9-yl]phenyl]-2-(methylideneamino)ethenyl]-N-ethenylprop-2-en-1-amine
• PubChem CID: 143743326
• Molecular Formula: C42H34N2
• Molecular Weight: 566.75 g/mol
• Exact Mass: 566.27
• IUPAC Name: N-[(Z)-2-[4-[1,2-bis(ethenyl)-3-naphthalen-2-ylphenanthren-9-yl]phenyl]-2-(methylideneamino)ethenyl]-N-ethenylprop-2-en-1-amine
• SMILES: C=CCN(C=C)/C=C(\N=C)c1ccc(-c2cc3c(C=C)c(C=C)c(-c4ccc5ccccc5c4)cc3c3ccccc23)cc1
• InChI: InChI=1S/C42H34N2/c1-6-24-44(9-4)28-42(43-5)31-21-19-30(20-22-31)38-26-40-35(8-3)34(7-2)39(27-41(40)37-17-13-12-16-36(37)38)33-23-18-29-14-10-11-15-32(29)25-33/h6-23,25-28H,1-5,24H2/b42-28-
• InChIKey: BAVJVNOBHMFZJL-RKMIRMFUSA-N
• XLogP: 11.40
• TPSA: 15.60 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.75
LogP ≤ 5	11.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-2-[4-[1,2-bis(ethenyl)-3-naphthalen-2-ylphenanthren-9-yl]phenyl]-2-(methylideneamino)ethenyl]-N-ethenylprop-2-en-1-amine?

The IUPAC name of N-[(Z)-2-[4-[1,2-bis(ethenyl)-3-naphthalen-2-ylphenanthren-9-yl]phenyl]-2-(methylideneamino)ethenyl]-N-ethenylprop-2-en-1-amine (CID 143743326) is N-[(Z)-2-[4-[1,2-bis(ethenyl)-3-naphthalen-2-ylphenanthren-9-yl]phenyl]-2-(methylideneamino)ethenyl]-N-ethenylprop-2-en-1-amine.

What is the SMILES notation for N-[(Z)-2-[4-[1,2-bis(ethenyl)-3-naphthalen-2-ylphenanthren-9-yl]phenyl]-2-(methylideneamino)ethenyl]-N-ethenylprop-2-en-1-amine?

The canonical SMILES for N-[(Z)-2-[4-[1,2-bis(ethenyl)-3-naphthalen-2-ylphenanthren-9-yl]phenyl]-2-(methylideneamino)ethenyl]-N-ethenylprop-2-en-1-amine is C=CCN(C=C)/C=C(\N=C)c1ccc(-c2cc3c(C=C)c(C=C)c(-c4ccc5ccccc5c4)cc3c3ccccc23)cc1.

What is the InChIKey of N-[(Z)-2-[4-[1,2-bis(ethenyl)-3-naphthalen-2-ylphenanthren-9-yl]phenyl]-2-(methylideneamino)ethenyl]-N-ethenylprop-2-en-1-amine?

The InChIKey is BAVJVNOBHMFZJL-RKMIRMFUSA-N. The full InChI is InChI=1S/C42H34N2/c1-6-24-44(9-4)28-42(43-5)31-21-19-30(20-22-31)38-26-40-35(8-3)34(7-2)39(27-41(40)37-17-13-12-16-36(37)38)33-23-18-29-14-10-11-15-32(29)25-33/h6-23,25-28H,1-5,24H2/b42-28-.

What are the key properties of N-[(Z)-2-[4-[1,2-bis(ethenyl)-3-naphthalen-2-ylphenanthren-9-yl]phenyl]-2-(methylideneamino)ethenyl]-N-ethenylprop-2-en-1-amine?

N-[(Z)-2-[4-[1,2-bis(ethenyl)-3-naphthalen-2-ylphenanthren-9-yl]phenyl]-2-(methylideneamino)ethenyl]-N-ethenylprop-2-en-1-amine has a molecular weight of 566.75 g/mol, XLogP of 11.40, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-2-[4-[1,2-bis(ethenyl)-3-naphthalen-2-ylphenanthren-9-yl]phenyl]-2-(methylideneamino)ethenyl]-N-ethenylprop-2-en-1-amine is sourced from PubChem (CID 143743326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).