N,N-bis[2-(anthracen-9-ylmethylideneamino)ethyl]-2-(benzylideneamino)ethanamine

C43H38N4 — CID 11104046

IUPACN,N-bis[2-(anthracen-9-ylmethylideneamino)ethyl]-2-(benzylideneamino)ethanamine
SMILESC(=N/CCN(CC/N=C/c1c2ccccc2cc2ccccc12)CC/N=C/c1c2ccccc2cc2ccccc12)\c1ccccc1
InChIInChI=1S/C43H38N4/c1-2-12-33(13-3-1)30-44-22-25-47(26-23-45-31-42-38-18-8-4-14-34(38)28-35-15-5-9-19-39(35)42)27-24-46-32-43-40-20-10-6-16-36(40)29-37-17-7-11-21-41(37)43/h1-21,28-32H,22-27H2/b44-30+,45-31+,46-32+
InChIKeyZMLNVHWCFMIELR-BDAQIAHVSA-N
MW610.81 g/mol
LogP9.26
Rot. Bonds12

About N,N-bis[2-(anthracen-9-ylmethylideneamino)ethyl]-2-(benzylideneamino)ethanamine

N,N-bis[2-(anthracen-9-ylmethylideneamino)ethyl]-2-(benzylideneamino)ethanamine (PubChem CID 11104046) has the molecular formula C43H38N4 and a molecular weight of 610.81 g/mol. Its IUPAC name is N,N-bis[2-(anthracen-9-ylmethylideneamino)ethyl]-2-(benzylideneamino)ethanamine.

Molecular Properties

Compound NameN,N-bis[2-(anthracen-9-ylmethylideneamino)ethyl]-2-(benzylideneamino)ethanamine
PubChem CID11104046
Molecular FormulaC43H38N4
Molecular Weight610.81 g/mol
Exact Mass610.31
IUPAC NameN,N-bis[2-(anthracen-9-ylmethylideneamino)ethyl]-2-(benzylideneamino)ethanamine
SMILESC(=N/CCN(CC/N=C/c1c2ccccc2cc2ccccc12)CC/N=C/c1c2ccccc2cc2ccccc12)\c1ccccc1
InChIInChI=1S/C43H38N4/c1-2-12-33(13-3-1)30-44-22-25-47(26-23-45-31-42-38-18-8-4-14-34(38)28-35-15-5-9-19-39(35)42)27-24-46-32-43-40-20-10-6-16-36(40)29-37-17-7-11-21-41(37)43/h1-21,28-32H,22-27H2/b44-30+,45-31+,46-32+
InChIKeyZMLNVHWCFMIELR-BDAQIAHVSA-N
XLogP9.26
TPSA40.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.81
LogP ≤ 59.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-bis[2-(anthracen-9-ylmethylideneamino)ethyl]-2-(benzylideneamino)ethanamine?
The IUPAC name of N,N-bis[2-(anthracen-9-ylmethylideneamino)ethyl]-2-(benzylideneamino)ethanamine (CID 11104046) is N,N-bis[2-(anthracen-9-ylmethylideneamino)ethyl]-2-(benzylideneamino)ethanamine.
What is the SMILES notation for N,N-bis[2-(anthracen-9-ylmethylideneamino)ethyl]-2-(benzylideneamino)ethanamine?
The canonical SMILES for N,N-bis[2-(anthracen-9-ylmethylideneamino)ethyl]-2-(benzylideneamino)ethanamine is C(=N/CCN(CC/N=C/c1c2ccccc2cc2ccccc12)CC/N=C/c1c2ccccc2cc2ccccc12)\c1ccccc1.
What is the InChIKey of N,N-bis[2-(anthracen-9-ylmethylideneamino)ethyl]-2-(benzylideneamino)ethanamine?
The InChIKey is ZMLNVHWCFMIELR-BDAQIAHVSA-N. The full InChI is InChI=1S/C43H38N4/c1-2-12-33(13-3-1)30-44-22-25-47(26-23-45-31-42-38-18-8-4-14-34(38)28-35-15-5-9-19-39(35)42)27-24-46-32-43-40-20-10-6-16-36(40)29-37-17-7-11-21-41(37)43/h1-21,28-32H,22-27H2/b44-30+,45-31+,46-32+.
What are the key properties of N,N-bis[2-(anthracen-9-ylmethylideneamino)ethyl]-2-(benzylideneamino)ethanamine?
N,N-bis[2-(anthracen-9-ylmethylideneamino)ethyl]-2-(benzylideneamino)ethanamine has a molecular weight of 610.81 g/mol, XLogP of 9.26, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis[2-(anthracen-9-ylmethylideneamino)ethyl]-2-(benzylideneamino)ethanamine is sourced from PubChem (CID 11104046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).