1-N,6-N-bis(4-fluorophenyl)-1-N-(6-phenylnaphtho[2,1-b][1]benzofuran-8-yl)-6-N-(9-phenyl-11-oxatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18),14,16-octaen-14-yl)pyrene-1,6-diamine

C73H44F2N2O2 — CID 163714704

About 1-N,6-N-bis(4-fluorophenyl)-1-N-(6-phenylnaphtho[2,1-b][1]benzofuran-8-yl)-6-N-(9-phenyl-11-oxatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18),14,16-octaen-14-yl)pyrene-1,6-diamine

1-N,6-N-bis(4-fluorophenyl)-1-N-(6-phenylnaphtho[2,1-b][1]benzofuran-8-yl)-6-N-(9-phenyl-11-oxatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18),14,16-octaen-14-yl)pyrene-1,6-diamine (PubChem CID 163714704) has the molecular formula C73H44F2N2O2 and a molecular weight of 1019.16 g/mol. Its IUPAC name is 1-N,6-N-bis(4-fluorophenyl)-1-N-(6-phenylnaphtho[2,1-b][1]benzofuran-8-yl)-6-N-(9-phenyl-11-oxatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18),14,16-octaen-14-yl)pyrene-1,6-diamine.

Molecular Properties

• Compound Name: 1-N,6-N-bis(4-fluorophenyl)-1-N-(6-phenylnaphtho[2,1-b][1]benzofuran-8-yl)-6-N-(9-phenyl-11-oxatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18),14,16-octaen-14-yl)pyrene-1,6-diamine
• PubChem CID: 163714704
• Molecular Formula: C73H44F2N2O2
• Molecular Weight: 1019.16 g/mol
• Exact Mass: 1018.34
• IUPAC Name: 1-N,6-N-bis(4-fluorophenyl)-1-N-(6-phenylnaphtho[2,1-b][1]benzofuran-8-yl)-6-N-(9-phenyl-11-oxatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18),14,16-octaen-14-yl)pyrene-1,6-diamine
• SMILES: Fc1ccc(N(C2=CC=Cc3c(oc4c(-c5ccccc5)cc5ccccc5c34)C2)c2ccc3ccc4c(N(c5ccc(F)cc5)c5cccc6c5oc5c(-c7ccccc7)cc7ccccc7c56)ccc5ccc2c3c54)cc1
• InChI: InChI=1S/C73H44F2N2O2/c74-50-29-33-52(34-30-50)76(54-19-11-22-59-66(43-54)78-72-61(44-13-3-1-4-14-44)41-48-17-7-9-20-55(48)69(59)72)63-39-27-46-26-38-58-64(40-28-47-25-37-57(63)67(46)68(47)58)77(53-35-31-51(75)32-36-53)65-24-12-23-60-70-56-21-10-8-18-49(56)42-62(73(70)79-71(60)65)45-15-5-2-6-16-45/h1-42H,43H2
• InChIKey: KMIHYHKRRPLZCM-UHFFFAOYSA-N
• XLogP: 20.91
• TPSA: 32.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1019.16
LogP ≤ 5	20.91
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 1-N,6-N-bis(4-fluorophenyl)-1-N-(6-phenylnaphtho[2,1-b][1]benzofuran-8-yl)-6-N-(9-phenyl-11-oxatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18),14,16-octaen-14-yl)pyrene-1,6-diamine?

The IUPAC name of 1-N,6-N-bis(4-fluorophenyl)-1-N-(6-phenylnaphtho[2,1-b][1]benzofuran-8-yl)-6-N-(9-phenyl-11-oxatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18),14,16-octaen-14-yl)pyrene-1,6-diamine (CID 163714704) is 1-N,6-N-bis(4-fluorophenyl)-1-N-(6-phenylnaphtho[2,1-b][1]benzofuran-8-yl)-6-N-(9-phenyl-11-oxatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18),14,16-octaen-14-yl)pyrene-1,6-diamine.

What is the SMILES notation for 1-N,6-N-bis(4-fluorophenyl)-1-N-(6-phenylnaphtho[2,1-b][1]benzofuran-8-yl)-6-N-(9-phenyl-11-oxatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18),14,16-octaen-14-yl)pyrene-1,6-diamine?

The canonical SMILES for 1-N,6-N-bis(4-fluorophenyl)-1-N-(6-phenylnaphtho[2,1-b][1]benzofuran-8-yl)-6-N-(9-phenyl-11-oxatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18),14,16-octaen-14-yl)pyrene-1,6-diamine is Fc1ccc(N(C2=CC=Cc3c(oc4c(-c5ccccc5)cc5ccccc5c34)C2)c2ccc3ccc4c(N(c5ccc(F)cc5)c5cccc6c5oc5c(-c7ccccc7)cc7ccccc7c56)ccc5ccc2c3c54)cc1.

What is the InChIKey of 1-N,6-N-bis(4-fluorophenyl)-1-N-(6-phenylnaphtho[2,1-b][1]benzofuran-8-yl)-6-N-(9-phenyl-11-oxatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18),14,16-octaen-14-yl)pyrene-1,6-diamine?

The InChIKey is KMIHYHKRRPLZCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H44F2N2O2/c74-50-29-33-52(34-30-50)76(54-19-11-22-59-66(43-54)78-72-61(44-13-3-1-4-14-44)41-48-17-7-9-20-55(48)69(59)72)63-39-27-46-26-38-58-64(40-28-47-25-37-57(63)67(46)68(47)58)77(53-35-31-51(75)32-36-53)65-24-12-23-60-70-56-21-10-8-18-49(56)42-62(73(70)79-71(60)65)45-15-5-2-6-16-45/h1-42H,43H2.

What are the key properties of 1-N,6-N-bis(4-fluorophenyl)-1-N-(6-phenylnaphtho[2,1-b][1]benzofuran-8-yl)-6-N-(9-phenyl-11-oxatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18),14,16-octaen-14-yl)pyrene-1,6-diamine?

1-N,6-N-bis(4-fluorophenyl)-1-N-(6-phenylnaphtho[2,1-b][1]benzofuran-8-yl)-6-N-(9-phenyl-11-oxatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18),14,16-octaen-14-yl)pyrene-1,6-diamine has a molecular weight of 1019.16 g/mol, XLogP of 20.91, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,6-N-bis(4-fluorophenyl)-1-N-(6-phenylnaphtho[2,1-b][1]benzofuran-8-yl)-6-N-(9-phenyl-11-oxatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,12(18),14,16-octaen-14-yl)pyrene-1,6-diamine is sourced from PubChem (CID 163714704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).