9-N,10-N-di(anthracen-2-yl)-2,3,6-trimethyl-9-N,10-N-diphenylanthracene-9,10-diamine;ethane

C61H54N2 — CID 91523910

About 9-N,10-N-di(anthracen-2-yl)-2,3,6-trimethyl-9-N,10-N-diphenylanthracene-9,10-diamine;ethane

9-N,10-N-di(anthracen-2-yl)-2,3,6-trimethyl-9-N,10-N-diphenylanthracene-9,10-diamine;ethane (PubChem CID 91523910) has the molecular formula C61H54N2 and a molecular weight of 815.12 g/mol. Its IUPAC name is 9-N,10-N-di(anthracen-2-yl)-2,3,6-trimethyl-9-N,10-N-diphenylanthracene-9,10-diamine;ethane.

Molecular Properties

• Compound Name: 9-N,10-N-di(anthracen-2-yl)-2,3,6-trimethyl-9-N,10-N-diphenylanthracene-9,10-diamine;ethane
• PubChem CID: 91523910
• Molecular Formula: C61H54N2
• Molecular Weight: 815.12 g/mol
• Exact Mass: 814.43
• IUPAC Name: 9-N,10-N-di(anthracen-2-yl)-2,3,6-trimethyl-9-N,10-N-diphenylanthracene-9,10-diamine;ethane
• SMILES: CC.CC.Cc1ccc2c(N(c3ccccc3)c3ccc4cc5ccccc5cc4c3)c3cc(C)c(C)cc3c(N(c3ccccc3)c3ccc4cc5ccccc5cc4c3)c2c1
• InChI: InChI=1S/C57H42N2.2C2H6/c1-37-22-27-52-53(28-37)57(59(49-20-8-5-9-21-49)51-26-24-45-32-41-15-11-13-17-43(41)34-47(45)36-51)55-30-39(3)38(2)29-54(55)56(52)58(48-18-6-4-7-19-48)50-25-23-44-31-40-14-10-12-16-42(40)33-46(44)35-50;2*1-2/h4-36H,1-3H3;2*1-2H3
• InChIKey: SGMMBZIBDQEQGV-UHFFFAOYSA-N
• XLogP: 18.52
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.12
LogP ≤ 5	18.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diaminobenzene_3', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-N,10-N-di(anthracen-2-yl)-2,3,6-trimethyl-9-N,10-N-diphenylanthracene-9,10-diamine;ethane?

The IUPAC name of 9-N,10-N-di(anthracen-2-yl)-2,3,6-trimethyl-9-N,10-N-diphenylanthracene-9,10-diamine;ethane (CID 91523910) is 9-N,10-N-di(anthracen-2-yl)-2,3,6-trimethyl-9-N,10-N-diphenylanthracene-9,10-diamine;ethane.

What is the SMILES notation for 9-N,10-N-di(anthracen-2-yl)-2,3,6-trimethyl-9-N,10-N-diphenylanthracene-9,10-diamine;ethane?

The canonical SMILES for 9-N,10-N-di(anthracen-2-yl)-2,3,6-trimethyl-9-N,10-N-diphenylanthracene-9,10-diamine;ethane is CC.CC.Cc1ccc2c(N(c3ccccc3)c3ccc4cc5ccccc5cc4c3)c3cc(C)c(C)cc3c(N(c3ccccc3)c3ccc4cc5ccccc5cc4c3)c2c1.

What is the InChIKey of 9-N,10-N-di(anthracen-2-yl)-2,3,6-trimethyl-9-N,10-N-diphenylanthracene-9,10-diamine;ethane?

The InChIKey is SGMMBZIBDQEQGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H42N2.2C2H6/c1-37-22-27-52-53(28-37)57(59(49-20-8-5-9-21-49)51-26-24-45-32-41-15-11-13-17-43(41)34-47(45)36-51)55-30-39(3)38(2)29-54(55)56(52)58(48-18-6-4-7-19-48)50-25-23-44-31-40-14-10-12-16-42(40)33-46(44)35-50;2*1-2/h4-36H,1-3H3;2*1-2H3.

What are the key properties of 9-N,10-N-di(anthracen-2-yl)-2,3,6-trimethyl-9-N,10-N-diphenylanthracene-9,10-diamine;ethane?

9-N,10-N-di(anthracen-2-yl)-2,3,6-trimethyl-9-N,10-N-diphenylanthracene-9,10-diamine;ethane has a molecular weight of 815.12 g/mol, XLogP of 18.52, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9-N,10-N-di(anthracen-2-yl)-2,3,6-trimethyl-9-N,10-N-diphenylanthracene-9,10-diamine;ethane is sourced from PubChem (CID 91523910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).