1-N,6-N-bis[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-N,6-N-bis(3-fluorophenyl)pyrene-1,6-diamine;11,16-diisocyano-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene-4,5,10,17-tetracarbonitrile;N,4-diphenyl-N-[4-[4-[4-(N-(4-phenylphenyl)anilino)phenyl]phenyl]phenyl]aniline

C136H82F2N16 — CID 161214268

About 1-N,6-N-bis[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-N,6-N-bis(3-fluorophenyl)pyrene-1,6-diamine;11,16-diisocyano-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene-4,5,10,17-tetracarbonitrile;N,4-diphenyl-N-[4-[4-[4-(N-(4-phenylphenyl)anilino)phenyl]phenyl]phenyl]aniline

1-N,6-N-bis[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-N,6-N-bis(3-fluorophenyl)pyrene-1,6-diamine;11,16-diisocyano-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene-4,5,10,17-tetracarbonitrile;N,4-diphenyl-N-[4-[4-[4-(N-(4-phenylphenyl)anilino)phenyl]phenyl]phenyl]aniline (PubChem CID 161214268) has the molecular formula C136H82F2N16 and a molecular weight of 1998.38 g/mol. Its IUPAC name is 1-N,6-N-bis[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-N,6-N-bis(3-fluorophenyl)pyrene-1,6-diamine;11,16-diisocyano-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene-4,5,10,17-tetracarbonitrile;N,4-diphenyl-N-[4-[4-[4-(N-(4-phenylphenyl)anilino)phenyl]phenyl]phenyl]aniline.

Molecular Properties

• Compound Name: 1-N,6-N-bis[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-N,6-N-bis(3-fluorophenyl)pyrene-1,6-diamine;11,16-diisocyano-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene-4,5,10,17-tetracarbonitrile;N,4-diphenyl-N-[4-[4-[4-(N-(4-phenylphenyl)anilino)phenyl]phenyl]phenyl]aniline
• PubChem CID: 161214268
• Molecular Formula: C136H82F2N16
• Molecular Weight: 1998.38 g/mol
• Exact Mass: 1996.81
• IUPAC Name: 1-N,6-N-bis[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-N,6-N-bis(3-fluorophenyl)pyrene-1,6-diamine;11,16-diisocyano-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene-4,5,10,17-tetracarbonitrile;N,4-diphenyl-N-[4-[4-[4-(N-(4-phenylphenyl)anilino)phenyl]phenyl]phenyl]aniline
• SMILES: [2H]c1c([2H])c([2H])c(-c2cc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])cc(N(c3cccc(F)c3)c3ccc4ccc5c(N(c6cccc(F)c6)c6cc(-c7c([2H])c([2H])c([2H])c([2H])c7[2H])cc(-c7c([2H])c([2H])c([2H])c([2H])c7[2H])c6)ccc6ccc3c4c65)c2)c([2H])c1[2H].[C-]#[N+]c1nc2c(nc1C#N)c1nc(C#N)c(C#N)nc1c1nc(C#N)c([N+]#[C-])nc12.c1ccc(-c2ccc(N(c3ccccc3)c3ccc(-c4ccc(-c5ccc(N(c6ccccc6)c6ccc(-c7ccccc7)cc6)cc5)cc4)cc3)cc2)cc1
• InChI: InChI=1S/C64H42F2N2.C54H40N2.C18N12/c65-53-23-13-25-55(41-53)67(57-37-49(43-15-5-1-6-16-43)35-50(38-57)44-17-7-2-8-18-44)61-33-29-47-28-32-60-62(34-30-48-27-31-59(61)63(47)64(48)60)68(56-26-14-24-54(66)42-56)58-39-51(45-19-9-3-10-20-45)36-52(40-58)46-21-11-4-12-22-46;1-5-13-41(14-6-1)45-25-33-51(34-26-45)55(49-17-9-3-10-18-49)53-37-29-47(30-38-53)43-21-23-44(24-22-43)48-31-39-54(40-32-48)56(50-19-11-4-12-20-50)52-35-27-46(28-36-52)42-15-7-2-8-16-42;1-23-17-9(5-21)27-13-11-12(26-8(4-20)7(3-19)25-11)14-16(15(13)29-17)30-18(24-2)10(6-22)28-14/h1-42H;1-40H;/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,15D,16D,17D,18D,19D,20D,21D,22D
• InChIKey: UWQMSUSKRWHUHA-NTAFAVLHSA-N
• XLogP: 35.87
• TPSA: 194.18 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1998.38
LogP ≤ 5	35.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', '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[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-N,6-N-bis(3-fluorophenyl)pyrene-1,6-diamine;11,16-diisocyano-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene-4,5,10,17-tetracarbonitrile;N,4-diphenyl-N-[4-[4-[4-(N-(4-phenylphenyl)anilino)phenyl]phenyl]phenyl]aniline?

The IUPAC name of 1-N,6-N-bis[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-N,6-N-bis(3-fluorophenyl)pyrene-1,6-diamine;11,16-diisocyano-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene-4,5,10,17-tetracarbonitrile;N,4-diphenyl-N-[4-[4-[4-(N-(4-phenylphenyl)anilino)phenyl]phenyl]phenyl]aniline (CID 161214268) is 1-N,6-N-bis[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-N,6-N-bis(3-fluorophenyl)pyrene-1,6-diamine;11,16-diisocyano-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene-4,5,10,17-tetracarbonitrile;N,4-diphenyl-N-[4-[4-[4-(N-(4-phenylphenyl)anilino)phenyl]phenyl]phenyl]aniline.

What is the SMILES notation for 1-N,6-N-bis[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-N,6-N-bis(3-fluorophenyl)pyrene-1,6-diamine;11,16-diisocyano-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene-4,5,10,17-tetracarbonitrile;N,4-diphenyl-N-[4-[4-[4-(N-(4-phenylphenyl)anilino)phenyl]phenyl]phenyl]aniline?

The canonical SMILES for 1-N,6-N-bis[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-N,6-N-bis(3-fluorophenyl)pyrene-1,6-diamine;11,16-diisocyano-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene-4,5,10,17-tetracarbonitrile;N,4-diphenyl-N-[4-[4-[4-(N-(4-phenylphenyl)anilino)phenyl]phenyl]phenyl]aniline is [2H]c1c([2H])c([2H])c(-c2cc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])cc(N(c3cccc(F)c3)c3ccc4ccc5c(N(c6cccc(F)c6)c6cc(-c7c([2H])c([2H])c([2H])c([2H])c7[2H])cc(-c7c([2H])c([2H])c([2H])c([2H])c7[2H])c6)ccc6ccc3c4c65)c2)c([2H])c1[2H].[C-]#[N+]c1nc2c(nc1C#N)c1nc(C#N)c(C#N)nc1c1nc(C#N)c([N+]#[C-])nc12.c1ccc(-c2ccc(N(c3ccccc3)c3ccc(-c4ccc(-c5ccc(N(c6ccccc6)c6ccc(-c7ccccc7)cc6)cc5)cc4)cc3)cc2)cc1.

What is the InChIKey of 1-N,6-N-bis[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-N,6-N-bis(3-fluorophenyl)pyrene-1,6-diamine;11,16-diisocyano-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene-4,5,10,17-tetracarbonitrile;N,4-diphenyl-N-[4-[4-[4-(N-(4-phenylphenyl)anilino)phenyl]phenyl]phenyl]aniline?

The InChIKey is UWQMSUSKRWHUHA-NTAFAVLHSA-N. The full InChI is InChI=1S/C64H42F2N2.C54H40N2.C18N12/c65-53-23-13-25-55(41-53)67(57-37-49(43-15-5-1-6-16-43)35-50(38-57)44-17-7-2-8-18-44)61-33-29-47-28-32-60-62(34-30-48-27-31-59(61)63(47)64(48)60)68(56-26-14-24-54(66)42-56)58-39-51(45-19-9-3-10-20-45)36-52(40-58)46-21-11-4-12-22-46;1-5-13-41(14-6-1)45-25-33-51(34-26-45)55(49-17-9-3-10-18-49)53-37-29-47(30-38-53)43-21-23-44(24-22-43)48-31-39-54(40-32-48)56(50-19-11-4-12-20-50)52-35-27-46(28-36-52)42-15-7-2-8-16-42;1-23-17-9(5-21)27-13-11-12(26-8(4-20)7(3-19)25-11)14-16(15(13)29-17)30-18(24-2)10(6-22)28-14/h1-42H;1-40H;/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,15D,16D,17D,18D,19D,20D,21D,22D;;.

What are the key properties of 1-N,6-N-bis[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-N,6-N-bis(3-fluorophenyl)pyrene-1,6-diamine;11,16-diisocyano-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene-4,5,10,17-tetracarbonitrile;N,4-diphenyl-N-[4-[4-[4-(N-(4-phenylphenyl)anilino)phenyl]phenyl]phenyl]aniline?

1-N,6-N-bis[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-N,6-N-bis(3-fluorophenyl)pyrene-1,6-diamine;11,16-diisocyano-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene-4,5,10,17-tetracarbonitrile;N,4-diphenyl-N-[4-[4-[4-(N-(4-phenylphenyl)anilino)phenyl]phenyl]phenyl]aniline has a molecular weight of 1998.38 g/mol, XLogP of 35.87, 20 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,6-N-bis[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1-N,6-N-bis(3-fluorophenyl)pyrene-1,6-diamine;11,16-diisocyano-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene-4,5,10,17-tetracarbonitrile;N,4-diphenyl-N-[4-[4-[4-(N-(4-phenylphenyl)anilino)phenyl]phenyl]phenyl]aniline is sourced from PubChem (CID 161214268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).