4,5,9,9-tetramethyl-2-N,2-N,7-N,7-N-tetra(pyren-1-yl)fluorene-2,7-diamine

C81H52N2 — CID 59254085

About 4,5,9,9-tetramethyl-2-N,2-N,7-N,7-N-tetra(pyren-1-yl)fluorene-2,7-diamine

4,5,9,9-tetramethyl-2-N,2-N,7-N,7-N-tetra(pyren-1-yl)fluorene-2,7-diamine (PubChem CID 59254085) has the molecular formula C81H52N2 and a molecular weight of 1053.32 g/mol. Its IUPAC name is 4,5,9,9-tetramethyl-2-N,2-N,7-N,7-N-tetra(pyren-1-yl)fluorene-2,7-diamine.

Molecular Properties

• Compound Name: 4,5,9,9-tetramethyl-2-N,2-N,7-N,7-N-tetra(pyren-1-yl)fluorene-2,7-diamine
• PubChem CID: 59254085
• Molecular Formula: C81H52N2
• Molecular Weight: 1053.32 g/mol
• Exact Mass: 1052.41
• IUPAC Name: 4,5,9,9-tetramethyl-2-N,2-N,7-N,7-N-tetra(pyren-1-yl)fluorene-2,7-diamine
• SMILES: Cc1cc(N(c2ccc3ccc4cccc5ccc2c3c45)c2ccc3ccc4cccc5ccc2c3c45)cc2c1-c1c(C)cc(N(c3ccc4ccc5cccc6ccc3c4c56)c3ccc4ccc5cccc6ccc3c4c56)cc1C2(C)C
• InChI: InChI=1S/C81H52N2/c1-45-41-59(82(67-37-29-55-21-17-47-9-5-13-51-25-33-61(67)77(55)73(47)51)68-38-30-56-22-18-48-10-6-14-52-26-34-62(68)78(56)74(48)52)43-65-71(45)72-46(2)42-60(44-66(72)81(65,3)4)83(69-39-31-57-23-19-49-11-7-15-53-27-35-63(69)79(57)75(49)53)70-40-32-58-24-20-50-12-8-16-54-28-36-64(70)80(58)76(50)54/h5-44H,1-4H3
• InChIKey: QAMQUENBLVCRHD-UHFFFAOYSA-N
• XLogP: 23.14
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1053.32
LogP ≤ 5	23.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,5,9,9-tetramethyl-2-N,2-N,7-N,7-N-tetra(pyren-1-yl)fluorene-2,7-diamine?

The IUPAC name of 4,5,9,9-tetramethyl-2-N,2-N,7-N,7-N-tetra(pyren-1-yl)fluorene-2,7-diamine (CID 59254085) is 4,5,9,9-tetramethyl-2-N,2-N,7-N,7-N-tetra(pyren-1-yl)fluorene-2,7-diamine.

What is the SMILES notation for 4,5,9,9-tetramethyl-2-N,2-N,7-N,7-N-tetra(pyren-1-yl)fluorene-2,7-diamine?

The canonical SMILES for 4,5,9,9-tetramethyl-2-N,2-N,7-N,7-N-tetra(pyren-1-yl)fluorene-2,7-diamine is Cc1cc(N(c2ccc3ccc4cccc5ccc2c3c45)c2ccc3ccc4cccc5ccc2c3c45)cc2c1-c1c(C)cc(N(c3ccc4ccc5cccc6ccc3c4c56)c3ccc4ccc5cccc6ccc3c4c56)cc1C2(C)C.

What is the InChIKey of 4,5,9,9-tetramethyl-2-N,2-N,7-N,7-N-tetra(pyren-1-yl)fluorene-2,7-diamine?

The InChIKey is QAMQUENBLVCRHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H52N2/c1-45-41-59(82(67-37-29-55-21-17-47-9-5-13-51-25-33-61(67)77(55)73(47)51)68-38-30-56-22-18-48-10-6-14-52-26-34-62(68)78(56)74(48)52)43-65-71(45)72-46(2)42-60(44-66(72)81(65,3)4)83(69-39-31-57-23-19-49-11-7-15-53-27-35-63(69)79(57)75(49)53)70-40-32-58-24-20-50-12-8-16-54-28-36-64(70)80(58)76(50)54/h5-44H,1-4H3.

What are the key properties of 4,5,9,9-tetramethyl-2-N,2-N,7-N,7-N-tetra(pyren-1-yl)fluorene-2,7-diamine?

4,5,9,9-tetramethyl-2-N,2-N,7-N,7-N-tetra(pyren-1-yl)fluorene-2,7-diamine has a molecular weight of 1053.32 g/mol, XLogP of 23.14, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5,9,9-tetramethyl-2-N,2-N,7-N,7-N-tetra(pyren-1-yl)fluorene-2,7-diamine is sourced from PubChem (CID 59254085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).