1-N,6-N-bis[4-(2,2,3,3,3-pentafluoropropyl)phenyl]-1-N,6-N-diphenyl-3,8-di(propan-2-yl)pyrene-1,6-diamine

C52H42F10N2 — CID 88871273

About 1-N,6-N-bis[4-(2,2,3,3,3-pentafluoropropyl)phenyl]-1-N,6-N-diphenyl-3,8-di(propan-2-yl)pyrene-1,6-diamine

1-N,6-N-bis[4-(2,2,3,3,3-pentafluoropropyl)phenyl]-1-N,6-N-diphenyl-3,8-di(propan-2-yl)pyrene-1,6-diamine (PubChem CID 88871273) has the molecular formula C52H42F10N2 and a molecular weight of 884.90 g/mol. Its IUPAC name is 1-N,6-N-bis[4-(2,2,3,3,3-pentafluoropropyl)phenyl]-1-N,6-N-diphenyl-3,8-di(propan-2-yl)pyrene-1,6-diamine.

Molecular Properties

• Compound Name: 1-N,6-N-bis[4-(2,2,3,3,3-pentafluoropropyl)phenyl]-1-N,6-N-diphenyl-3,8-di(propan-2-yl)pyrene-1,6-diamine
• PubChem CID: 88871273
• Molecular Formula: C52H42F10N2
• Molecular Weight: 884.90 g/mol
• Exact Mass: 884.32
• IUPAC Name: 1-N,6-N-bis[4-(2,2,3,3,3-pentafluoropropyl)phenyl]-1-N,6-N-diphenyl-3,8-di(propan-2-yl)pyrene-1,6-diamine
• SMILES: CC(C)c1cc(N(c2ccccc2)c2ccc(CC(F)(F)C(F)(F)F)cc2)c2ccc3c(C(C)C)cc(N(c4ccccc4)c4ccc(CC(F)(F)C(F)(F)F)cc4)c4ccc1c2c34
• InChI: InChI=1S/C52H42F10N2/c1-31(2)43-27-45(63(35-11-7-5-8-12-35)37-19-15-33(16-20-37)29-49(53,54)51(57,58)59)41-26-24-40-44(32(3)4)28-46(42-25-23-39(43)47(41)48(40)42)64(36-13-9-6-10-14-36)38-21-17-34(18-22-38)30-50(55,56)52(60,61)62/h5-28,31-32H,29-30H2,1-4H3
• InChIKey: IGBACJJFULQBEK-UHFFFAOYSA-N
• XLogP: 17.25
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	884.90
LogP ≤ 5	17.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N,6-N-bis[4-(2,2,3,3,3-pentafluoropropyl)phenyl]-1-N,6-N-diphenyl-3,8-di(propan-2-yl)pyrene-1,6-diamine?

The IUPAC name of 1-N,6-N-bis[4-(2,2,3,3,3-pentafluoropropyl)phenyl]-1-N,6-N-diphenyl-3,8-di(propan-2-yl)pyrene-1,6-diamine (CID 88871273) is 1-N,6-N-bis[4-(2,2,3,3,3-pentafluoropropyl)phenyl]-1-N,6-N-diphenyl-3,8-di(propan-2-yl)pyrene-1,6-diamine.

What is the SMILES notation for 1-N,6-N-bis[4-(2,2,3,3,3-pentafluoropropyl)phenyl]-1-N,6-N-diphenyl-3,8-di(propan-2-yl)pyrene-1,6-diamine?

The canonical SMILES for 1-N,6-N-bis[4-(2,2,3,3,3-pentafluoropropyl)phenyl]-1-N,6-N-diphenyl-3,8-di(propan-2-yl)pyrene-1,6-diamine is CC(C)c1cc(N(c2ccccc2)c2ccc(CC(F)(F)C(F)(F)F)cc2)c2ccc3c(C(C)C)cc(N(c4ccccc4)c4ccc(CC(F)(F)C(F)(F)F)cc4)c4ccc1c2c34.

What is the InChIKey of 1-N,6-N-bis[4-(2,2,3,3,3-pentafluoropropyl)phenyl]-1-N,6-N-diphenyl-3,8-di(propan-2-yl)pyrene-1,6-diamine?

The InChIKey is IGBACJJFULQBEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H42F10N2/c1-31(2)43-27-45(63(35-11-7-5-8-12-35)37-19-15-33(16-20-37)29-49(53,54)51(57,58)59)41-26-24-40-44(32(3)4)28-46(42-25-23-39(43)47(41)48(40)42)64(36-13-9-6-10-14-36)38-21-17-34(18-22-38)30-50(55,56)52(60,61)62/h5-28,31-32H,29-30H2,1-4H3.

What are the key properties of 1-N,6-N-bis[4-(2,2,3,3,3-pentafluoropropyl)phenyl]-1-N,6-N-diphenyl-3,8-di(propan-2-yl)pyrene-1,6-diamine?

1-N,6-N-bis[4-(2,2,3,3,3-pentafluoropropyl)phenyl]-1-N,6-N-diphenyl-3,8-di(propan-2-yl)pyrene-1,6-diamine has a molecular weight of 884.90 g/mol, XLogP of 17.25, 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-bis[4-(2,2,3,3,3-pentafluoropropyl)phenyl]-1-N,6-N-diphenyl-3,8-di(propan-2-yl)pyrene-1,6-diamine is sourced from PubChem (CID 88871273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).