1-N,1-N,4-N-triphenyl-4-N-[7'-[1-phenyl-3-[4-(N-phenylanilino)phenyl]butan-2-yl]-9,9'-spirobi[fluorene]-2'-yl]benzene-1,4-diamine

C77H59N3 — CID 143437974

About 1-N,1-N,4-N-triphenyl-4-N-[7'-[1-phenyl-3-[4-(N-phenylanilino)phenyl]butan-2-yl]-9,9'-spirobi[fluorene]-2'-yl]benzene-1,4-diamine

1-N,1-N,4-N-triphenyl-4-N-[7'-[1-phenyl-3-[4-(N-phenylanilino)phenyl]butan-2-yl]-9,9'-spirobi[fluorene]-2'-yl]benzene-1,4-diamine (PubChem CID 143437974) has the molecular formula C77H59N3 and a molecular weight of 1026.34 g/mol. Its IUPAC name is 1-N,1-N,4-N-triphenyl-4-N-[7'-[1-phenyl-3-[4-(N-phenylanilino)phenyl]butan-2-yl]-9,9'-spirobi[fluorene]-2'-yl]benzene-1,4-diamine.

Molecular Properties

• Compound Name: 1-N,1-N,4-N-triphenyl-4-N-[7'-[1-phenyl-3-[4-(N-phenylanilino)phenyl]butan-2-yl]-9,9'-spirobi[fluorene]-2'-yl]benzene-1,4-diamine
• PubChem CID: 143437974
• Molecular Formula: C77H59N3
• Molecular Weight: 1026.34 g/mol
• Exact Mass: 1025.47
• IUPAC Name: 1-N,1-N,4-N-triphenyl-4-N-[7'-[1-phenyl-3-[4-(N-phenylanilino)phenyl]butan-2-yl]-9,9'-spirobi[fluorene]-2'-yl]benzene-1,4-diamine
• SMILES: CC(c1ccc(N(c2ccccc2)c2ccccc2)cc1)C(Cc1ccccc1)c1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1cc(N(c3ccccc3)c3ccc(N(c4ccccc4)c4ccccc4)cc3)ccc1-2
• InChI: InChI=1S/C77H59N3/c1-55(57-40-43-64(44-41-57)78(59-26-10-3-11-27-59)60-28-12-4-13-29-60)72(52-56-24-8-2-9-25-56)58-42-50-70-71-51-49-67(54-76(71)77(75(70)53-58)73-38-22-20-36-68(73)69-37-21-23-39-74(69)77)80(63-34-18-7-19-35-63)66-47-45-65(46-48-66)79(61-30-14-5-15-31-61)62-32-16-6-17-33-62/h2-51,53-55,72H,52H2,1H3
• InChIKey: SXHCFUVDBPRZPI-UHFFFAOYSA-N
• XLogP: 20.57
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 14
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1026.34
LogP ≤ 5	20.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-N,1-N,4-N-triphenyl-4-N-[7'-[1-phenyl-3-[4-(N-phenylanilino)phenyl]butan-2-yl]-9,9'-spirobi[fluorene]-2'-yl]benzene-1,4-diamine?

The IUPAC name of 1-N,1-N,4-N-triphenyl-4-N-[7'-[1-phenyl-3-[4-(N-phenylanilino)phenyl]butan-2-yl]-9,9'-spirobi[fluorene]-2'-yl]benzene-1,4-diamine (CID 143437974) is 1-N,1-N,4-N-triphenyl-4-N-[7'-[1-phenyl-3-[4-(N-phenylanilino)phenyl]butan-2-yl]-9,9'-spirobi[fluorene]-2'-yl]benzene-1,4-diamine.

What is the SMILES notation for 1-N,1-N,4-N-triphenyl-4-N-[7'-[1-phenyl-3-[4-(N-phenylanilino)phenyl]butan-2-yl]-9,9'-spirobi[fluorene]-2'-yl]benzene-1,4-diamine?

The canonical SMILES for 1-N,1-N,4-N-triphenyl-4-N-[7'-[1-phenyl-3-[4-(N-phenylanilino)phenyl]butan-2-yl]-9,9'-spirobi[fluorene]-2'-yl]benzene-1,4-diamine is CC(c1ccc(N(c2ccccc2)c2ccccc2)cc1)C(Cc1ccccc1)c1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1cc(N(c3ccccc3)c3ccc(N(c4ccccc4)c4ccccc4)cc3)ccc1-2.

What is the InChIKey of 1-N,1-N,4-N-triphenyl-4-N-[7'-[1-phenyl-3-[4-(N-phenylanilino)phenyl]butan-2-yl]-9,9'-spirobi[fluorene]-2'-yl]benzene-1,4-diamine?

The InChIKey is SXHCFUVDBPRZPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H59N3/c1-55(57-40-43-64(44-41-57)78(59-26-10-3-11-27-59)60-28-12-4-13-29-60)72(52-56-24-8-2-9-25-56)58-42-50-70-71-51-49-67(54-76(71)77(75(70)53-58)73-38-22-20-36-68(73)69-37-21-23-39-74(69)77)80(63-34-18-7-19-35-63)66-47-45-65(46-48-66)79(61-30-14-5-15-31-61)62-32-16-6-17-33-62/h2-51,53-55,72H,52H2,1H3.

What are the key properties of 1-N,1-N,4-N-triphenyl-4-N-[7'-[1-phenyl-3-[4-(N-phenylanilino)phenyl]butan-2-yl]-9,9'-spirobi[fluorene]-2'-yl]benzene-1,4-diamine?

1-N,1-N,4-N-triphenyl-4-N-[7'-[1-phenyl-3-[4-(N-phenylanilino)phenyl]butan-2-yl]-9,9'-spirobi[fluorene]-2'-yl]benzene-1,4-diamine has a molecular weight of 1026.34 g/mol, XLogP of 20.57, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,1-N,4-N-triphenyl-4-N-[7'-[1-phenyl-3-[4-(N-phenylanilino)phenyl]butan-2-yl]-9,9'-spirobi[fluorene]-2'-yl]benzene-1,4-diamine is sourced from PubChem (CID 143437974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).