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

C44H36N2 — CID 134962240

IUPAC(1S,2S)-N,N'-bis(anthracen-9-ylmethyl)-1,2-diphenylethane-1,2-diamine
SMILESc1ccc([C@H](NCc2c3ccccc3cc3ccccc23)[C@@H](NCc2c3ccccc3cc3ccccc23)c2ccccc2)cc1
InChIInChI=1S/C44H36N2/c1-3-15-31(16-4-1)43(45-29-41-37-23-11-7-19-33(37)27-34-20-8-12-24-38(34)41)44(32-17-5-2-6-18-32)46-30-42-39-25-13-9-21-35(39)28-36-22-10-14-26-40(36)42/h1-28,43-46H,29-30H2/t43-,44-/m0/s1
InChIKeyCEJRUBRAHGITAB-CXNSMIOJSA-N
MW592.79 g/mol
LogP10.66
Rot. Bonds9

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

(1S,2S)-N,N'-bis(anthracen-9-ylmethyl)-1,2-diphenylethane-1,2-diamine (PubChem CID 134962240) has the molecular formula C44H36N2 and a molecular weight of 592.79 g/mol. Its IUPAC name is (1S,2S)-N,N'-bis(anthracen-9-ylmethyl)-1,2-diphenylethane-1,2-diamine.

Molecular Properties

Compound Name(1S,2S)-N,N'-bis(anthracen-9-ylmethyl)-1,2-diphenylethane-1,2-diamine
PubChem CID134962240
Molecular FormulaC44H36N2
Molecular Weight592.79 g/mol
Exact Mass592.29
IUPAC Name(1S,2S)-N,N'-bis(anthracen-9-ylmethyl)-1,2-diphenylethane-1,2-diamine
SMILESc1ccc([C@H](NCc2c3ccccc3cc3ccccc23)[C@@H](NCc2c3ccccc3cc3ccccc23)c2ccccc2)cc1
InChIInChI=1S/C44H36N2/c1-3-15-31(16-4-1)43(45-29-41-37-23-11-7-19-33(37)27-34-20-8-12-24-38(34)41)44(32-17-5-2-6-18-32)46-30-42-39-25-13-9-21-35(39)28-36-22-10-14-26-40(36)42/h1-28,43-46H,29-30H2/t43-,44-/m0/s1
InChIKeyCEJRUBRAHGITAB-CXNSMIOJSA-N
XLogP10.66
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.79
LogP ≤ 510.66
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 (1S,2S)-N,N'-bis(anthracen-9-ylmethyl)-1,2-diphenylethane-1,2-diamine?
The IUPAC name of (1S,2S)-N,N'-bis(anthracen-9-ylmethyl)-1,2-diphenylethane-1,2-diamine (CID 134962240) is (1S,2S)-N,N'-bis(anthracen-9-ylmethyl)-1,2-diphenylethane-1,2-diamine.
What is the SMILES notation for (1S,2S)-N,N'-bis(anthracen-9-ylmethyl)-1,2-diphenylethane-1,2-diamine?
The canonical SMILES for (1S,2S)-N,N'-bis(anthracen-9-ylmethyl)-1,2-diphenylethane-1,2-diamine is c1ccc([C@H](NCc2c3ccccc3cc3ccccc23)[C@@H](NCc2c3ccccc3cc3ccccc23)c2ccccc2)cc1.
What is the InChIKey of (1S,2S)-N,N'-bis(anthracen-9-ylmethyl)-1,2-diphenylethane-1,2-diamine?
The InChIKey is CEJRUBRAHGITAB-CXNSMIOJSA-N. The full InChI is InChI=1S/C44H36N2/c1-3-15-31(16-4-1)43(45-29-41-37-23-11-7-19-33(37)27-34-20-8-12-24-38(34)41)44(32-17-5-2-6-18-32)46-30-42-39-25-13-9-21-35(39)28-36-22-10-14-26-40(36)42/h1-28,43-46H,29-30H2/t43-,44-/m0/s1.
What are the key properties of (1S,2S)-N,N'-bis(anthracen-9-ylmethyl)-1,2-diphenylethane-1,2-diamine?
(1S,2S)-N,N'-bis(anthracen-9-ylmethyl)-1,2-diphenylethane-1,2-diamine has a molecular weight of 592.79 g/mol, XLogP of 10.66, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-N,N'-bis(anthracen-9-ylmethyl)-1,2-diphenylethane-1,2-diamine is sourced from PubChem (CID 134962240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).