1-N,6-N-diphenyl-1-N,6-N-bis[3-(9-phenylfluoren-9-yl)phenyl]-3,8-di(propan-2-yl)pyrene-1,6-diamine

C84H64N2 — CID 58233575

About 1-N,6-N-diphenyl-1-N,6-N-bis[3-(9-phenylfluoren-9-yl)phenyl]-3,8-di(propan-2-yl)pyrene-1,6-diamine

1-N,6-N-diphenyl-1-N,6-N-bis[3-(9-phenylfluoren-9-yl)phenyl]-3,8-di(propan-2-yl)pyrene-1,6-diamine (PubChem CID 58233575) has the molecular formula C84H64N2 and a molecular weight of 1101.45 g/mol. Its IUPAC name is 1-N,6-N-diphenyl-1-N,6-N-bis[3-(9-phenylfluoren-9-yl)phenyl]-3,8-di(propan-2-yl)pyrene-1,6-diamine.

Molecular Properties

• Compound Name: 1-N,6-N-diphenyl-1-N,6-N-bis[3-(9-phenylfluoren-9-yl)phenyl]-3,8-di(propan-2-yl)pyrene-1,6-diamine
• PubChem CID: 58233575
• Molecular Formula: C84H64N2
• Molecular Weight: 1101.45 g/mol
• Exact Mass: 1100.51
• IUPAC Name: 1-N,6-N-diphenyl-1-N,6-N-bis[3-(9-phenylfluoren-9-yl)phenyl]-3,8-di(propan-2-yl)pyrene-1,6-diamine
• SMILES: CC(C)c1cc(N(c2ccccc2)c2cccc(C3(c4ccccc4)c4ccccc4-c4ccccc43)c2)c2ccc3c(C(C)C)cc(N(c4ccccc4)c4cccc(C5(c6ccccc6)c6ccccc6-c6ccccc65)c4)c4ccc1c2c34
• InChI: InChI=1S/C84H64N2/c1-55(2)73-53-79(85(61-33-13-7-14-34-61)63-37-25-31-59(51-63)83(57-27-9-5-10-28-57)75-43-21-17-39-65(75)66-40-18-22-44-76(66)83)71-50-48-70-74(56(3)4)54-80(72-49-47-69(73)81(71)82(70)72)86(62-35-15-8-16-36-62)64-38-26-32-60(52-64)84(58-29-11-6-12-30-58)77-45-23-19-41-67(77)68-42-20-24-46-78(68)84/h5-56H,1-4H3
• InChIKey: JLDBYBPABIZARM-UHFFFAOYSA-N
• XLogP: 22.50
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1101.45
LogP ≤ 5	22.50
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 1-N,6-N-diphenyl-1-N,6-N-bis[3-(9-phenylfluoren-9-yl)phenyl]-3,8-di(propan-2-yl)pyrene-1,6-diamine?

The IUPAC name of 1-N,6-N-diphenyl-1-N,6-N-bis[3-(9-phenylfluoren-9-yl)phenyl]-3,8-di(propan-2-yl)pyrene-1,6-diamine (CID 58233575) is 1-N,6-N-diphenyl-1-N,6-N-bis[3-(9-phenylfluoren-9-yl)phenyl]-3,8-di(propan-2-yl)pyrene-1,6-diamine.

What is the SMILES notation for 1-N,6-N-diphenyl-1-N,6-N-bis[3-(9-phenylfluoren-9-yl)phenyl]-3,8-di(propan-2-yl)pyrene-1,6-diamine?

The canonical SMILES for 1-N,6-N-diphenyl-1-N,6-N-bis[3-(9-phenylfluoren-9-yl)phenyl]-3,8-di(propan-2-yl)pyrene-1,6-diamine is CC(C)c1cc(N(c2ccccc2)c2cccc(C3(c4ccccc4)c4ccccc4-c4ccccc43)c2)c2ccc3c(C(C)C)cc(N(c4ccccc4)c4cccc(C5(c6ccccc6)c6ccccc6-c6ccccc65)c4)c4ccc1c2c34.

What is the InChIKey of 1-N,6-N-diphenyl-1-N,6-N-bis[3-(9-phenylfluoren-9-yl)phenyl]-3,8-di(propan-2-yl)pyrene-1,6-diamine?

The InChIKey is JLDBYBPABIZARM-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H64N2/c1-55(2)73-53-79(85(61-33-13-7-14-34-61)63-37-25-31-59(51-63)83(57-27-9-5-10-28-57)75-43-21-17-39-65(75)66-40-18-22-44-76(66)83)71-50-48-70-74(56(3)4)54-80(72-49-47-69(73)81(71)82(70)72)86(62-35-15-8-16-36-62)64-38-26-32-60(52-64)84(58-29-11-6-12-30-58)77-45-23-19-41-67(77)68-42-20-24-46-78(68)84/h5-56H,1-4H3.

What are the key properties of 1-N,6-N-diphenyl-1-N,6-N-bis[3-(9-phenylfluoren-9-yl)phenyl]-3,8-di(propan-2-yl)pyrene-1,6-diamine?

1-N,6-N-diphenyl-1-N,6-N-bis[3-(9-phenylfluoren-9-yl)phenyl]-3,8-di(propan-2-yl)pyrene-1,6-diamine has a molecular weight of 1101.45 g/mol, XLogP of 22.50, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,6-N-diphenyl-1-N,6-N-bis[3-(9-phenylfluoren-9-yl)phenyl]-3,8-di(propan-2-yl)pyrene-1,6-diamine is sourced from PubChem (CID 58233575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).