9,9-dimethyl-2-N,7-N-di(pyren-1-yl)-2-N,7-N-dipyridin-2-ylfluorene-2,7-diamine

C57H38N4 — CID 58883934

About 9,9-dimethyl-2-N,7-N-di(pyren-1-yl)-2-N,7-N-dipyridin-2-ylfluorene-2,7-diamine

9,9-dimethyl-2-N,7-N-di(pyren-1-yl)-2-N,7-N-dipyridin-2-ylfluorene-2,7-diamine (PubChem CID 58883934) has the molecular formula C57H38N4 and a molecular weight of 778.96 g/mol. Its IUPAC name is 9,9-dimethyl-2-N,7-N-di(pyren-1-yl)-2-N,7-N-dipyridin-2-ylfluorene-2,7-diamine.

Molecular Properties

• Compound Name: 9,9-dimethyl-2-N,7-N-di(pyren-1-yl)-2-N,7-N-dipyridin-2-ylfluorene-2,7-diamine
• PubChem CID: 58883934
• Molecular Formula: C57H38N4
• Molecular Weight: 778.96 g/mol
• Exact Mass: 778.31
• IUPAC Name: 9,9-dimethyl-2-N,7-N-di(pyren-1-yl)-2-N,7-N-dipyridin-2-ylfluorene-2,7-diamine
• SMILES: CC1(C)c2cc(N(c3ccccn3)c3ccc4ccc5cccc6ccc3c4c56)ccc2-c2ccc(N(c3ccccn3)c3ccc4ccc5cccc6ccc3c4c56)cc21
• InChI: InChI=1S/C57H38N4/c1-57(2)47-33-41(60(51-13-3-5-31-58-51)49-29-21-39-17-15-35-9-7-11-37-19-25-45(49)55(39)53(35)37)23-27-43(47)44-28-24-42(34-48(44)57)61(52-14-4-6-32-59-52)50-30-22-40-18-16-36-10-8-12-38-20-26-46(50)56(40)54(36)38/h3-34H,1-2H3
• InChIKey: SGOLLXWXPYQLHZ-UHFFFAOYSA-N
• XLogP: 15.52
• TPSA: 32.26 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.96
LogP ≤ 5	15.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9,9-dimethyl-2-N,7-N-di(pyren-1-yl)-2-N,7-N-dipyridin-2-ylfluorene-2,7-diamine?

The IUPAC name of 9,9-dimethyl-2-N,7-N-di(pyren-1-yl)-2-N,7-N-dipyridin-2-ylfluorene-2,7-diamine (CID 58883934) is 9,9-dimethyl-2-N,7-N-di(pyren-1-yl)-2-N,7-N-dipyridin-2-ylfluorene-2,7-diamine.

What is the SMILES notation for 9,9-dimethyl-2-N,7-N-di(pyren-1-yl)-2-N,7-N-dipyridin-2-ylfluorene-2,7-diamine?

The canonical SMILES for 9,9-dimethyl-2-N,7-N-di(pyren-1-yl)-2-N,7-N-dipyridin-2-ylfluorene-2,7-diamine is CC1(C)c2cc(N(c3ccccn3)c3ccc4ccc5cccc6ccc3c4c56)ccc2-c2ccc(N(c3ccccn3)c3ccc4ccc5cccc6ccc3c4c56)cc21.

What is the InChIKey of 9,9-dimethyl-2-N,7-N-di(pyren-1-yl)-2-N,7-N-dipyridin-2-ylfluorene-2,7-diamine?

The InChIKey is SGOLLXWXPYQLHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H38N4/c1-57(2)47-33-41(60(51-13-3-5-31-58-51)49-29-21-39-17-15-35-9-7-11-37-19-25-45(49)55(39)53(35)37)23-27-43(47)44-28-24-42(34-48(44)57)61(52-14-4-6-32-59-52)50-30-22-40-18-16-36-10-8-12-38-20-26-46(50)56(40)54(36)38/h3-34H,1-2H3.

What are the key properties of 9,9-dimethyl-2-N,7-N-di(pyren-1-yl)-2-N,7-N-dipyridin-2-ylfluorene-2,7-diamine?

9,9-dimethyl-2-N,7-N-di(pyren-1-yl)-2-N,7-N-dipyridin-2-ylfluorene-2,7-diamine has a molecular weight of 778.96 g/mol, XLogP of 15.52, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9,9-dimethyl-2-N,7-N-di(pyren-1-yl)-2-N,7-N-dipyridin-2-ylfluorene-2,7-diamine is sourced from PubChem (CID 58883934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).