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

C36H34N2 — CID 59653650

IUPAC1-N,2-N-bis(anthracen-9-ylmethyl)cyclohexane-1,2-diamine
SMILESc1ccc2c(CNC3CCCCC3NCc3c4ccccc4cc4ccccc34)c3ccccc3cc2c1
InChIInChI=1S/C36H34N2/c1-5-15-29-25(11-1)21-26-12-2-6-16-30(26)33(29)23-37-35-19-9-10-20-36(35)38-24-34-31-17-7-3-13-27(31)22-28-14-4-8-18-32(28)34/h1-8,11-18,21-22,35-38H,9-10,19-20,23-24H2
InChIKeyZKZMLJPVYBGYPL-UHFFFAOYSA-N
MW494.68 g/mol
LogP8.49
Rot. Bonds6

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

1-N,2-N-bis(anthracen-9-ylmethyl)cyclohexane-1,2-diamine (PubChem CID 59653650) has the molecular formula C36H34N2 and a molecular weight of 494.68 g/mol. Its IUPAC name is 1-N,2-N-bis(anthracen-9-ylmethyl)cyclohexane-1,2-diamine.

Molecular Properties

Compound Name1-N,2-N-bis(anthracen-9-ylmethyl)cyclohexane-1,2-diamine
PubChem CID59653650
Molecular FormulaC36H34N2
Molecular Weight494.68 g/mol
Exact Mass494.27
IUPAC Name1-N,2-N-bis(anthracen-9-ylmethyl)cyclohexane-1,2-diamine
SMILESc1ccc2c(CNC3CCCCC3NCc3c4ccccc4cc4ccccc34)c3ccccc3cc2c1
InChIInChI=1S/C36H34N2/c1-5-15-29-25(11-1)21-26-12-2-6-16-30(26)33(29)23-37-35-19-9-10-20-36(35)38-24-34-31-17-7-3-13-27(31)22-28-14-4-8-18-32(28)34/h1-8,11-18,21-22,35-38H,9-10,19-20,23-24H2
InChIKeyZKZMLJPVYBGYPL-UHFFFAOYSA-N
XLogP8.49
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.68
LogP ≤ 58.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N,2-N-bis(anthracen-9-ylmethyl)cyclohexane-1,2-diamine?
The IUPAC name of 1-N,2-N-bis(anthracen-9-ylmethyl)cyclohexane-1,2-diamine (CID 59653650) is 1-N,2-N-bis(anthracen-9-ylmethyl)cyclohexane-1,2-diamine.
What is the SMILES notation for 1-N,2-N-bis(anthracen-9-ylmethyl)cyclohexane-1,2-diamine?
The canonical SMILES for 1-N,2-N-bis(anthracen-9-ylmethyl)cyclohexane-1,2-diamine is c1ccc2c(CNC3CCCCC3NCc3c4ccccc4cc4ccccc34)c3ccccc3cc2c1.
What is the InChIKey of 1-N,2-N-bis(anthracen-9-ylmethyl)cyclohexane-1,2-diamine?
The InChIKey is ZKZMLJPVYBGYPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34N2/c1-5-15-29-25(11-1)21-26-12-2-6-16-30(26)33(29)23-37-35-19-9-10-20-36(35)38-24-34-31-17-7-3-13-27(31)22-28-14-4-8-18-32(28)34/h1-8,11-18,21-22,35-38H,9-10,19-20,23-24H2.
What are the key properties of 1-N,2-N-bis(anthracen-9-ylmethyl)cyclohexane-1,2-diamine?
1-N,2-N-bis(anthracen-9-ylmethyl)cyclohexane-1,2-diamine has a molecular weight of 494.68 g/mol, XLogP of 8.49, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,2-N-bis(anthracen-9-ylmethyl)cyclohexane-1,2-diamine is sourced from PubChem (CID 59653650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).