1-N,6-N-diphenyl-6-N-spiro[adamantane-2,9'-fluorene]-3'-yl-1-N-spiro[adamantane-2,9'-fluorene]-4'-ylpyrene-1,6-diamine

C72H60N2 — CID 166050368

About 1-N,6-N-diphenyl-6-N-spiro[adamantane-2,9'-fluorene]-3'-yl-1-N-spiro[adamantane-2,9'-fluorene]-4'-ylpyrene-1,6-diamine

1-N,6-N-diphenyl-6-N-spiro[adamantane-2,9'-fluorene]-3'-yl-1-N-spiro[adamantane-2,9'-fluorene]-4'-ylpyrene-1,6-diamine (PubChem CID 166050368) has the molecular formula C72H60N2 and a molecular weight of 953.29 g/mol. Its IUPAC name is 1-N,6-N-diphenyl-6-N-spiro[adamantane-2,9'-fluorene]-3'-yl-1-N-spiro[adamantane-2,9'-fluorene]-4'-ylpyrene-1,6-diamine.

Molecular Properties

• Compound Name: 1-N,6-N-diphenyl-6-N-spiro[adamantane-2,9'-fluorene]-3'-yl-1-N-spiro[adamantane-2,9'-fluorene]-4'-ylpyrene-1,6-diamine
• PubChem CID: 166050368
• Molecular Formula: C72H60N2
• Molecular Weight: 953.29 g/mol
• Exact Mass: 952.48
• IUPAC Name: 1-N,6-N-diphenyl-6-N-spiro[adamantane-2,9'-fluorene]-3'-yl-1-N-spiro[adamantane-2,9'-fluorene]-4'-ylpyrene-1,6-diamine
• SMILES: c1ccc(N(c2ccc3c(c2)-c2ccccc2C32C3CC4CC(C3)CC2C4)c2ccc3ccc4c(N(c5ccccc5)c5cccc6c5-c5ccccc5C65C6CC7CC(C6)CC5C7)ccc5ccc2c3c54)cc1
• InChI: InChI=1S/C72H60N2/c1-3-12-53(13-4-1)73(55-26-29-63-60(42-55)56-16-7-9-18-61(56)71(63)49-34-43-32-44(36-49)37-50(71)35-43)65-30-24-47-23-28-59-66(31-25-48-22-27-58(65)68(47)69(48)59)74(54-14-5-2-6-15-54)67-21-11-20-64-70(67)57-17-8-10-19-62(57)72(64)51-38-45-33-46(40-51)41-52(72)39-45/h1-31,42-46,49-52H,32-41H2
• InChIKey: BVNQGLSQVNHKMV-UHFFFAOYSA-N
• XLogP: 18.97
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	953.29
LogP ≤ 5	18.97
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-6-N-spiro[adamantane-2,9'-fluorene]-3'-yl-1-N-spiro[adamantane-2,9'-fluorene]-4'-ylpyrene-1,6-diamine?

The IUPAC name of 1-N,6-N-diphenyl-6-N-spiro[adamantane-2,9'-fluorene]-3'-yl-1-N-spiro[adamantane-2,9'-fluorene]-4'-ylpyrene-1,6-diamine (CID 166050368) is 1-N,6-N-diphenyl-6-N-spiro[adamantane-2,9'-fluorene]-3'-yl-1-N-spiro[adamantane-2,9'-fluorene]-4'-ylpyrene-1,6-diamine.

What is the SMILES notation for 1-N,6-N-diphenyl-6-N-spiro[adamantane-2,9'-fluorene]-3'-yl-1-N-spiro[adamantane-2,9'-fluorene]-4'-ylpyrene-1,6-diamine?

The canonical SMILES for 1-N,6-N-diphenyl-6-N-spiro[adamantane-2,9'-fluorene]-3'-yl-1-N-spiro[adamantane-2,9'-fluorene]-4'-ylpyrene-1,6-diamine is c1ccc(N(c2ccc3c(c2)-c2ccccc2C32C3CC4CC(C3)CC2C4)c2ccc3ccc4c(N(c5ccccc5)c5cccc6c5-c5ccccc5C65C6CC7CC(C6)CC5C7)ccc5ccc2c3c54)cc1.

What is the InChIKey of 1-N,6-N-diphenyl-6-N-spiro[adamantane-2,9'-fluorene]-3'-yl-1-N-spiro[adamantane-2,9'-fluorene]-4'-ylpyrene-1,6-diamine?

The InChIKey is BVNQGLSQVNHKMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H60N2/c1-3-12-53(13-4-1)73(55-26-29-63-60(42-55)56-16-7-9-18-61(56)71(63)49-34-43-32-44(36-49)37-50(71)35-43)65-30-24-47-23-28-59-66(31-25-48-22-27-58(65)68(47)69(48)59)74(54-14-5-2-6-15-54)67-21-11-20-64-70(67)57-17-8-10-19-62(57)72(64)51-38-45-33-46(40-51)41-52(72)39-45/h1-31,42-46,49-52H,32-41H2.

What are the key properties of 1-N,6-N-diphenyl-6-N-spiro[adamantane-2,9'-fluorene]-3'-yl-1-N-spiro[adamantane-2,9'-fluorene]-4'-ylpyrene-1,6-diamine?

1-N,6-N-diphenyl-6-N-spiro[adamantane-2,9'-fluorene]-3'-yl-1-N-spiro[adamantane-2,9'-fluorene]-4'-ylpyrene-1,6-diamine has a molecular weight of 953.29 g/mol, XLogP of 18.97, 6 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-6-N-spiro[adamantane-2,9'-fluorene]-3'-yl-1-N-spiro[adamantane-2,9'-fluorene]-4'-ylpyrene-1,6-diamine is sourced from PubChem (CID 166050368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).