N,N'-bis(anthracen-9-ylmethyl)ethane-1,2-diamine

C32H28N2 — CID 15357805

IUPACN,N'-bis(anthracen-9-ylmethyl)ethane-1,2-diamine
SMILESc1ccc2c(CNCCNCc3c4ccccc4cc4ccccc34)c3ccccc3cc2c1
InChIInChI=1S/C32H28N2/c1-5-13-27-23(9-1)19-24-10-2-6-14-28(24)31(27)21-33-17-18-34-22-32-29-15-7-3-11-25(29)20-26-12-4-8-16-30(26)32/h1-16,19-20,33-34H,17-18,21-22H2
InChIKeyKVHGBDVBRUBXPY-UHFFFAOYSA-N
MW440.59 g/mol
LogP7.18
Rot. Bonds7

About N,N'-bis(anthracen-9-ylmethyl)ethane-1,2-diamine

N,N'-bis(anthracen-9-ylmethyl)ethane-1,2-diamine (PubChem CID 15357805) has the molecular formula C32H28N2 and a molecular weight of 440.59 g/mol. Its IUPAC name is N,N'-bis(anthracen-9-ylmethyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN,N'-bis(anthracen-9-ylmethyl)ethane-1,2-diamine
PubChem CID15357805
Molecular FormulaC32H28N2
Molecular Weight440.59 g/mol
Exact Mass440.23
IUPAC NameN,N'-bis(anthracen-9-ylmethyl)ethane-1,2-diamine
SMILESc1ccc2c(CNCCNCc3c4ccccc4cc4ccccc34)c3ccccc3cc2c1
InChIInChI=1S/C32H28N2/c1-5-13-27-23(9-1)19-24-10-2-6-14-28(24)31(27)21-33-17-18-34-22-32-29-15-7-3-11-25(29)20-26-12-4-8-16-30(26)32/h1-16,19-20,33-34H,17-18,21-22H2
InChIKeyKVHGBDVBRUBXPY-UHFFFAOYSA-N
XLogP7.18
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.59
LogP ≤ 57.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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(anthracen-9-ylmethyl)ethane-1,2-diamine?
The IUPAC name of N,N'-bis(anthracen-9-ylmethyl)ethane-1,2-diamine (CID 15357805) is N,N'-bis(anthracen-9-ylmethyl)ethane-1,2-diamine.
What is the SMILES notation for N,N'-bis(anthracen-9-ylmethyl)ethane-1,2-diamine?
The canonical SMILES for N,N'-bis(anthracen-9-ylmethyl)ethane-1,2-diamine is c1ccc2c(CNCCNCc3c4ccccc4cc4ccccc34)c3ccccc3cc2c1.
What is the InChIKey of N,N'-bis(anthracen-9-ylmethyl)ethane-1,2-diamine?
The InChIKey is KVHGBDVBRUBXPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N2/c1-5-13-27-23(9-1)19-24-10-2-6-14-28(24)31(27)21-33-17-18-34-22-32-29-15-7-3-11-25(29)20-26-12-4-8-16-30(26)32/h1-16,19-20,33-34H,17-18,21-22H2.
What are the key properties of N,N'-bis(anthracen-9-ylmethyl)ethane-1,2-diamine?
N,N'-bis(anthracen-9-ylmethyl)ethane-1,2-diamine has a molecular weight of 440.59 g/mol, XLogP of 7.18, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(anthracen-9-ylmethyl)ethane-1,2-diamine is sourced from PubChem (CID 15357805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).