N,N-bis(4-tert-butylphenyl)-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaen-13-amine;N-dibenzofuran-4-yl-N-phenyl-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaen-13-amine;4-[N-(1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaen-13-yl)anilino]benzonitrile;4-[N-(1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaen-13-yl)-4-trimethylsilylanilino]benzonitrile

C159H112N18OSi — CID 159537434

About N,N-bis(4-tert-butylphenyl)-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaen-13-amine;N-dibenzofuran-4-yl-N-phenyl-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaen-13-amine;4-[N-(1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaen-13-yl)anilino]benzonitrile;4-[N-(1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaen-13-yl)-4-trimethylsilylanilino]benzonitrile

N,N-bis(4-tert-butylphenyl)-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaen-13-amine;N-dibenzofuran-4-yl-N-phenyl-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaen-13-amine;4-[N-(1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaen-13-yl)anilino]benzonitrile;4-[N-(1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaen-13-yl)-4-trimethylsilylanilino]benzonitrile (PubChem CID 159537434) has the molecular formula C159H112N18OSi and a molecular weight of 2318.86 g/mol. Its IUPAC name is N,N-bis(4-tert-butylphenyl)-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaen-13-amine;N-dibenzofuran-4-yl-N-phenyl-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaen-13-amine;4-[N-(1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaen-13-yl)anilino]benzonitrile;4-[N-(1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaen-13-yl)-4-trimethylsilylanilino]benzonitrile.

Molecular Properties

• Compound Name: N,N-bis(4-tert-butylphenyl)-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaen-13-amine;N-dibenzofuran-4-yl-N-phenyl-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaen-13-amine;4-[N-(1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaen-13-yl)anilino]benzonitrile;4-[N-(1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaen-13-yl)-4-trimethylsilylanilino]benzonitrile
• PubChem CID: 159537434
• Molecular Formula: C159H112N18OSi
• Molecular Weight: 2318.86 g/mol
• Exact Mass: 2316.90
• IUPAC Name: N,N-bis(4-tert-butylphenyl)-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaen-13-amine;N-dibenzofuran-4-yl-N-phenyl-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaen-13-amine;4-[N-(1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaen-13-yl)anilino]benzonitrile;4-[N-(1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaen-13-yl)-4-trimethylsilylanilino]benzonitrile
• SMILES: CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c4cc5ccccc5cc4n4c3c(c2)n2c3ccccc3nc24)cc1.C[Si](C)(C)c1ccc(N(c2ccc(C#N)cc2)c2cc3c4cc5ccccc5cc4n4c3c(c2)n2c3ccccc3nc24)cc1.N#Cc1ccc(N(c2ccccc2)c2cc3c4cc5ccccc5cc4n4c3c(c2)n2c3ccccc3nc24)cc1.c1ccc(N(c2cc3c4cc5ccccc5cc4n4c3c(c2)n2c3ccccc3nc24)c2cccc3c2oc2ccccc23)cc1
• InChI: InChI=1S/C43H38N4.C41H24N4O.C39H29N5Si.C36H21N5/c1-42(2,3)29-15-19-31(20-16-29)45(32-21-17-30(18-22-32)43(4,5)6)33-25-35-34-23-27-11-7-8-12-28(27)24-38(34)47-40(35)39(26-33)46-37-14-10-9-13-36(37)44-41(46)47;1-2-13-27(14-3-1)43(35-19-10-16-30-29-15-6-9-20-38(29)46-40(30)35)28-23-32-31-21-25-11-4-5-12-26(25)22-36(31)45-39(32)37(24-28)44-34-18-8-7-17-33(34)42-41(44)45;1-45(2,3)31-18-16-29(17-19-31)42(28-14-12-25(24-40)13-15-28)30-22-33-32-20-26-8-4-5-9-27(26)21-36(32)44-38(33)37(23-30)43-35-11-7-6-10-34(35)41-39(43)44;37-22-23-14-16-27(17-15-23)39(26-10-2-1-3-11-26)28-20-30-29-18-24-8-4-5-9-25(24)19-33(29)41-35(30)34(21-28)40-32-13-7-6-12-31(32)38-36(40)41/h7-26H,1-6H3;1-24H;4-23H,1-3H3;1-21H
• InChIKey: MDTPVTYQBISECU-UHFFFAOYSA-N
• XLogP: 41.21
• TPSA: 160.52 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 13
• Heavy Atoms: 179
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2318.86
LogP ≤ 5	41.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N-bis(4-tert-butylphenyl)-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaen-13-amine;N-dibenzofuran-4-yl-N-phenyl-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaen-13-amine;4-[N-(1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaen-13-yl)anilino]benzonitrile;4-[N-(1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaen-13-yl)-4-trimethylsilylanilino]benzonitrile?

The IUPAC name of N,N-bis(4-tert-butylphenyl)-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaen-13-amine;N-dibenzofuran-4-yl-N-phenyl-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaen-13-amine;4-[N-(1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaen-13-yl)anilino]benzonitrile;4-[N-(1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaen-13-yl)-4-trimethylsilylanilino]benzonitrile (CID 159537434) is N,N-bis(4-tert-butylphenyl)-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaen-13-amine;N-dibenzofuran-4-yl-N-phenyl-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaen-13-amine;4-[N-(1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaen-13-yl)anilino]benzonitrile;4-[N-(1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaen-13-yl)-4-trimethylsilylanilino]benzonitrile.

What is the SMILES notation for N,N-bis(4-tert-butylphenyl)-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaen-13-amine;N-dibenzofuran-4-yl-N-phenyl-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaen-13-amine;4-[N-(1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaen-13-yl)anilino]benzonitrile;4-[N-(1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaen-13-yl)-4-trimethylsilylanilino]benzonitrile?

The canonical SMILES for N,N-bis(4-tert-butylphenyl)-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaen-13-amine;N-dibenzofuran-4-yl-N-phenyl-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaen-13-amine;4-[N-(1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaen-13-yl)anilino]benzonitrile;4-[N-(1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaen-13-yl)-4-trimethylsilylanilino]benzonitrile is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c4cc5ccccc5cc4n4c3c(c2)n2c3ccccc3nc24)cc1.C[Si](C)(C)c1ccc(N(c2ccc(C#N)cc2)c2cc3c4cc5ccccc5cc4n4c3c(c2)n2c3ccccc3nc24)cc1.N#Cc1ccc(N(c2ccccc2)c2cc3c4cc5ccccc5cc4n4c3c(c2)n2c3ccccc3nc24)cc1.c1ccc(N(c2cc3c4cc5ccccc5cc4n4c3c(c2)n2c3ccccc3nc24)c2cccc3c2oc2ccccc23)cc1.

What is the InChIKey of N,N-bis(4-tert-butylphenyl)-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaen-13-amine;N-dibenzofuran-4-yl-N-phenyl-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaen-13-amine;4-[N-(1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaen-13-yl)anilino]benzonitrile;4-[N-(1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaen-13-yl)-4-trimethylsilylanilino]benzonitrile?

The InChIKey is MDTPVTYQBISECU-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H38N4.C41H24N4O.C39H29N5Si.C36H21N5/c1-42(2,3)29-15-19-31(20-16-29)45(32-21-17-30(18-22-32)43(4,5)6)33-25-35-34-23-27-11-7-8-12-28(27)24-38(34)47-40(35)39(26-33)46-37-14-10-9-13-36(37)44-41(46)47;1-2-13-27(14-3-1)43(35-19-10-16-30-29-15-6-9-20-38(29)46-40(30)35)28-23-32-31-21-25-11-4-5-12-26(25)22-36(31)45-39(32)37(24-28)44-34-18-8-7-17-33(34)42-41(44)45;1-45(2,3)31-18-16-29(17-19-31)42(28-14-12-25(24-40)13-15-28)30-22-33-32-20-26-8-4-5-9-27(26)21-36(32)44-38(33)37(23-30)43-35-11-7-6-10-34(35)41-39(43)44;37-22-23-14-16-27(17-15-23)39(26-10-2-1-3-11-26)28-20-30-29-18-24-8-4-5-9-25(24)19-33(29)41-35(30)34(21-28)40-32-13-7-6-12-31(32)38-36(40)41/h7-26H,1-6H3;1-24H;4-23H,1-3H3;1-21H.

What are the key properties of N,N-bis(4-tert-butylphenyl)-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaen-13-amine;N-dibenzofuran-4-yl-N-phenyl-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaen-13-amine;4-[N-(1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaen-13-yl)anilino]benzonitrile;4-[N-(1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaen-13-yl)-4-trimethylsilylanilino]benzonitrile?

N,N-bis(4-tert-butylphenyl)-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaen-13-amine;N-dibenzofuran-4-yl-N-phenyl-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaen-13-amine;4-[N-(1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaen-13-yl)anilino]benzonitrile;4-[N-(1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaen-13-yl)-4-trimethylsilylanilino]benzonitrile has a molecular weight of 2318.86 g/mol, XLogP of 41.21, 13 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis(4-tert-butylphenyl)-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaen-13-amine;N-dibenzofuran-4-yl-N-phenyl-1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaen-13-amine;4-[N-(1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaen-13-yl)anilino]benzonitrile;4-[N-(1,3,10-triazaheptacyclo[13.10.1.02,10.04,9.011,26.016,25.018,23]hexacosa-2,4,6,8,11,13,15(26),16,18,20,22,24-dodecaen-13-yl)-4-trimethylsilylanilino]benzonitrile is sourced from PubChem (CID 159537434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).