3-[N-[6-(N-[2,4-bis(4-tert-butylphenyl)-6-fluorophenyl]-3-cyanoanilino)pyren-1-yl]-2,4-bis(4-tert-butylphenyl)-6-fluoroanilino]benzonitrile

C82H72F2N4 — CID 59358046

About 3-[N-[6-(N-[2,4-bis(4-tert-butylphenyl)-6-fluorophenyl]-3-cyanoanilino)pyren-1-yl]-2,4-bis(4-tert-butylphenyl)-6-fluoroanilino]benzonitrile

3-[N-[6-(N-[2,4-bis(4-tert-butylphenyl)-6-fluorophenyl]-3-cyanoanilino)pyren-1-yl]-2,4-bis(4-tert-butylphenyl)-6-fluoroanilino]benzonitrile (PubChem CID 59358046) has the molecular formula C82H72F2N4 and a molecular weight of 1151.50 g/mol. Its IUPAC name is 3-[N-[6-(N-[2,4-bis(4-tert-butylphenyl)-6-fluorophenyl]-3-cyanoanilino)pyren-1-yl]-2,4-bis(4-tert-butylphenyl)-6-fluoroanilino]benzonitrile.

Molecular Properties

• Compound Name: 3-[N-[6-(N-[2,4-bis(4-tert-butylphenyl)-6-fluorophenyl]-3-cyanoanilino)pyren-1-yl]-2,4-bis(4-tert-butylphenyl)-6-fluoroanilino]benzonitrile
• PubChem CID: 59358046
• Molecular Formula: C82H72F2N4
• Molecular Weight: 1151.50 g/mol
• Exact Mass: 1150.57
• IUPAC Name: 3-[N-[6-(N-[2,4-bis(4-tert-butylphenyl)-6-fluorophenyl]-3-cyanoanilino)pyren-1-yl]-2,4-bis(4-tert-butylphenyl)-6-fluoroanilino]benzonitrile
• SMILES: CC(C)(C)c1ccc(-c2cc(F)c(N(c3cccc(C#N)c3)c3ccc4ccc5c(N(c6cccc(C#N)c6)c6c(F)cc(-c7ccc(C(C)(C)C)cc7)cc6-c6ccc(C(C)(C)C)cc6)ccc6ccc3c4c65)c(-c3ccc(C(C)(C)C)cc3)c2)cc1
• InChI: InChI=1S/C82H72F2N4/c1-79(2,3)61-31-19-53(20-32-61)59-45-69(55-23-35-63(36-24-55)81(7,8)9)77(71(83)47-59)87(65-17-13-15-51(43-65)49-85)73-41-29-57-28-40-68-74(42-30-58-27-39-67(73)75(57)76(58)68)88(66-18-14-16-52(44-66)50-86)78-70(56-25-37-64(38-26-56)82(10,11)12)46-60(48-72(78)84)54-21-33-62(34-22-54)80(4,5)6/h13-48H,1-12H3
• InChIKey: KLEBACADEOQCNF-UHFFFAOYSA-N
• XLogP: 23.40
• TPSA: 54.06 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1151.50
LogP ≤ 5	23.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[N-[6-(N-[2,4-bis(4-tert-butylphenyl)-6-fluorophenyl]-3-cyanoanilino)pyren-1-yl]-2,4-bis(4-tert-butylphenyl)-6-fluoroanilino]benzonitrile?

The IUPAC name of 3-[N-[6-(N-[2,4-bis(4-tert-butylphenyl)-6-fluorophenyl]-3-cyanoanilino)pyren-1-yl]-2,4-bis(4-tert-butylphenyl)-6-fluoroanilino]benzonitrile (CID 59358046) is 3-[N-[6-(N-[2,4-bis(4-tert-butylphenyl)-6-fluorophenyl]-3-cyanoanilino)pyren-1-yl]-2,4-bis(4-tert-butylphenyl)-6-fluoroanilino]benzonitrile.

What is the SMILES notation for 3-[N-[6-(N-[2,4-bis(4-tert-butylphenyl)-6-fluorophenyl]-3-cyanoanilino)pyren-1-yl]-2,4-bis(4-tert-butylphenyl)-6-fluoroanilino]benzonitrile?

The canonical SMILES for 3-[N-[6-(N-[2,4-bis(4-tert-butylphenyl)-6-fluorophenyl]-3-cyanoanilino)pyren-1-yl]-2,4-bis(4-tert-butylphenyl)-6-fluoroanilino]benzonitrile is CC(C)(C)c1ccc(-c2cc(F)c(N(c3cccc(C#N)c3)c3ccc4ccc5c(N(c6cccc(C#N)c6)c6c(F)cc(-c7ccc(C(C)(C)C)cc7)cc6-c6ccc(C(C)(C)C)cc6)ccc6ccc3c4c65)c(-c3ccc(C(C)(C)C)cc3)c2)cc1.

What is the InChIKey of 3-[N-[6-(N-[2,4-bis(4-tert-butylphenyl)-6-fluorophenyl]-3-cyanoanilino)pyren-1-yl]-2,4-bis(4-tert-butylphenyl)-6-fluoroanilino]benzonitrile?

The InChIKey is KLEBACADEOQCNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H72F2N4/c1-79(2,3)61-31-19-53(20-32-61)59-45-69(55-23-35-63(36-24-55)81(7,8)9)77(71(83)47-59)87(65-17-13-15-51(43-65)49-85)73-41-29-57-28-40-68-74(42-30-58-27-39-67(73)75(57)76(58)68)88(66-18-14-16-52(44-66)50-86)78-70(56-25-37-64(38-26-56)82(10,11)12)46-60(48-72(78)84)54-21-33-62(34-22-54)80(4,5)6/h13-48H,1-12H3.

What are the key properties of 3-[N-[6-(N-[2,4-bis(4-tert-butylphenyl)-6-fluorophenyl]-3-cyanoanilino)pyren-1-yl]-2,4-bis(4-tert-butylphenyl)-6-fluoroanilino]benzonitrile?

3-[N-[6-(N-[2,4-bis(4-tert-butylphenyl)-6-fluorophenyl]-3-cyanoanilino)pyren-1-yl]-2,4-bis(4-tert-butylphenyl)-6-fluoroanilino]benzonitrile has a molecular weight of 1151.50 g/mol, XLogP of 23.40, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[N-[6-(N-[2,4-bis(4-tert-butylphenyl)-6-fluorophenyl]-3-cyanoanilino)pyren-1-yl]-2,4-bis(4-tert-butylphenyl)-6-fluoroanilino]benzonitrile is sourced from PubChem (CID 59358046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).