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;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline

C142H86F2N16 — CID 159297465

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;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)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;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline (PubChem CID 159297465) has the molecular formula C142H86F2N16 and a molecular weight of 2074.48 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;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)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;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline
• PubChem CID: 159297465
• Molecular Formula: C142H86F2N16
• Molecular Weight: 2074.48 g/mol
• Exact Mass: 2072.84
• 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;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)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(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc(N(c5ccc(-c6ccccc6)cc5)c5ccc(-c6ccccc6)cc5)cc4)cc3)cc2)cc1
• InChI: InChI=1S/C64H42F2N2.C60H44N2.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;1-5-13-45(14-6-1)49-21-33-55(34-22-49)61(56-35-23-50(24-36-56)46-15-7-2-8-16-46)59-41-29-53(30-42-59)54-31-43-60(44-32-54)62(57-37-25-51(26-38-57)47-17-9-3-10-18-47)58-39-27-52(28-40-58)48-19-11-4-12-20-48;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;1-44H;/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,15D,16D,17D,18D,19D,20D,21D,22D
• InChIKey: LAXHHKBEBGIDRE-NTAFAVLHSA-N
• XLogP: 37.54
• TPSA: 194.18 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2074.48
LogP ≤ 5	37.54
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;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)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;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline (CID 159297465) 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;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)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;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)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;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)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(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc(N(c5ccc(-c6ccccc6)cc5)c5ccc(-c6ccccc6)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;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline?

The InChIKey is LAXHHKBEBGIDRE-NTAFAVLHSA-N. The full InChI is InChI=1S/C64H42F2N2.C60H44N2.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;1-5-13-45(14-6-1)49-21-33-55(34-22-49)61(56-35-23-50(24-36-56)46-15-7-2-8-16-46)59-41-29-53(30-42-59)54-31-43-60(44-32-54)62(57-37-25-51(26-38-57)47-17-9-3-10-18-47)58-39-27-52(28-40-58)48-19-11-4-12-20-48;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;1-44H;/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;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)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;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline has a molecular weight of 2074.48 g/mol, XLogP of 37.54, 21 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;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline is sourced from PubChem (CID 159297465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).