2-N,6-N-di(fluoranthen-3-yl)-2-N,6-N,9,10-tetraphenylanthracene-2,6-diamine

C70H44N2 — CID 90194191

About 2-N,6-N-di(fluoranthen-3-yl)-2-N,6-N,9,10-tetraphenylanthracene-2,6-diamine

2-N,6-N-di(fluoranthen-3-yl)-2-N,6-N,9,10-tetraphenylanthracene-2,6-diamine (PubChem CID 90194191) has the molecular formula C70H44N2 and a molecular weight of 913.14 g/mol. Its IUPAC name is 2-N,6-N-di(fluoranthen-3-yl)-2-N,6-N,9,10-tetraphenylanthracene-2,6-diamine.

Molecular Properties

• Compound Name: 2-N,6-N-di(fluoranthen-3-yl)-2-N,6-N,9,10-tetraphenylanthracene-2,6-diamine
• PubChem CID: 90194191
• Molecular Formula: C70H44N2
• Molecular Weight: 913.14 g/mol
• Exact Mass: 912.35
• IUPAC Name: 2-N,6-N-di(fluoranthen-3-yl)-2-N,6-N,9,10-tetraphenylanthracene-2,6-diamine
• SMILES: c1ccc(-c2c3ccc(N(c4ccccc4)c4ccc5c6c(cccc46)-c4ccccc4-5)cc3c(-c3ccccc3)c3ccc(N(c4ccccc4)c4ccc5c6c(cccc46)-c4ccccc4-5)cc23)cc1
• InChI: InChI=1S/C70H44N2/c1-5-19-45(20-6-1)67-59-37-35-50(72(48-25-11-4-12-26-48)66-42-40-58-54-30-16-14-28-52(54)56-32-18-34-62(66)70(56)58)44-64(59)68(46-21-7-2-8-22-46)60-38-36-49(43-63(60)67)71(47-23-9-3-10-24-47)65-41-39-57-53-29-15-13-27-51(53)55-31-17-33-61(65)69(55)57/h1-44H
• InChIKey: XUSMHZRCLANEQU-UHFFFAOYSA-N
• XLogP: 19.87
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	913.14
LogP ≤ 5	19.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-N,6-N-di(fluoranthen-3-yl)-2-N,6-N,9,10-tetraphenylanthracene-2,6-diamine?

The IUPAC name of 2-N,6-N-di(fluoranthen-3-yl)-2-N,6-N,9,10-tetraphenylanthracene-2,6-diamine (CID 90194191) is 2-N,6-N-di(fluoranthen-3-yl)-2-N,6-N,9,10-tetraphenylanthracene-2,6-diamine.

What is the SMILES notation for 2-N,6-N-di(fluoranthen-3-yl)-2-N,6-N,9,10-tetraphenylanthracene-2,6-diamine?

The canonical SMILES for 2-N,6-N-di(fluoranthen-3-yl)-2-N,6-N,9,10-tetraphenylanthracene-2,6-diamine is c1ccc(-c2c3ccc(N(c4ccccc4)c4ccc5c6c(cccc46)-c4ccccc4-5)cc3c(-c3ccccc3)c3ccc(N(c4ccccc4)c4ccc5c6c(cccc46)-c4ccccc4-5)cc23)cc1.

What is the InChIKey of 2-N,6-N-di(fluoranthen-3-yl)-2-N,6-N,9,10-tetraphenylanthracene-2,6-diamine?

The InChIKey is XUSMHZRCLANEQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H44N2/c1-5-19-45(20-6-1)67-59-37-35-50(72(48-25-11-4-12-26-48)66-42-40-58-54-30-16-14-28-52(54)56-32-18-34-62(66)70(56)58)44-64(59)68(46-21-7-2-8-22-46)60-38-36-49(43-63(60)67)71(47-23-9-3-10-24-47)65-41-39-57-53-29-15-13-27-51(53)55-31-17-33-61(65)69(55)57/h1-44H.

What are the key properties of 2-N,6-N-di(fluoranthen-3-yl)-2-N,6-N,9,10-tetraphenylanthracene-2,6-diamine?

2-N,6-N-di(fluoranthen-3-yl)-2-N,6-N,9,10-tetraphenylanthracene-2,6-diamine has a molecular weight of 913.14 g/mol, XLogP of 19.87, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N,6-N-di(fluoranthen-3-yl)-2-N,6-N,9,10-tetraphenylanthracene-2,6-diamine is sourced from PubChem (CID 90194191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).