6-tert-butyl-9-(3,5-dimethylphenyl)-23,23-dimethyl-9-azaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17,19,21,25,27-tetradecaene;23,23-dimethyl-N,N-diphenyl-9-(3-trimethylsilylphenyl)-9-azaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3,5,7,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaen-20-amine;19-methyl-23-(3-methylphenyl)-9-[3-(trifluoromethyl)phenyl]-4,9,23-triazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene

C137H105F3N6Si — CID 159525632

About 6-tert-butyl-9-(3,5-dimethylphenyl)-23,23-dimethyl-9-azaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17,19,21,25,27-tetradecaene;23,23-dimethyl-N,N-diphenyl-9-(3-trimethylsilylphenyl)-9-azaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3,5,7,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaen-20-amine;19-methyl-23-(3-methylphenyl)-9-[3-(trifluoromethyl)phenyl]-4,9,23-triazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene

6-tert-butyl-9-(3,5-dimethylphenyl)-23,23-dimethyl-9-azaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17,19,21,25,27-tetradecaene;23,23-dimethyl-N,N-diphenyl-9-(3-trimethylsilylphenyl)-9-azaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3,5,7,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaen-20-amine;19-methyl-23-(3-methylphenyl)-9-[3-(trifluoromethyl)phenyl]-4,9,23-triazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene (PubChem CID 159525632) has the molecular formula C137H105F3N6Si and a molecular weight of 1920.47 g/mol. Its IUPAC name is 6-tert-butyl-9-(3,5-dimethylphenyl)-23,23-dimethyl-9-azaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17,19,21,25,27-tetradecaene;23,23-dimethyl-N,N-diphenyl-9-(3-trimethylsilylphenyl)-9-azaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3,5,7,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaen-20-amine;19-methyl-23-(3-methylphenyl)-9-[3-(trifluoromethyl)phenyl]-4,9,23-triazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene.

Molecular Properties

• Compound Name: 6-tert-butyl-9-(3,5-dimethylphenyl)-23,23-dimethyl-9-azaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17,19,21,25,27-tetradecaene;23,23-dimethyl-N,N-diphenyl-9-(3-trimethylsilylphenyl)-9-azaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3,5,7,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaen-20-amine;19-methyl-23-(3-methylphenyl)-9-[3-(trifluoromethyl)phenyl]-4,9,23-triazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene
• PubChem CID: 159525632
• Molecular Formula: C137H105F3N6Si
• Molecular Weight: 1920.47 g/mol
• Exact Mass: 1918.81
• IUPAC Name: 6-tert-butyl-9-(3,5-dimethylphenyl)-23,23-dimethyl-9-azaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17,19,21,25,27-tetradecaene;23,23-dimethyl-N,N-diphenyl-9-(3-trimethylsilylphenyl)-9-azaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3,5,7,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaen-20-amine;19-methyl-23-(3-methylphenyl)-9-[3-(trifluoromethyl)phenyl]-4,9,23-triazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene
• SMILES: CC1(C)c2cc(N(c3ccccc3)c3ccccc3)ccc2-c2c1cc1ccc3c4c(ccc2c14)cc1c3c2ccccc2n1-c1cccc([Si](C)(C)C)c1.Cc1cc(C)cc(-n2c3cc(C(C)(C)C)ccc3c3c4ccc5cc6c(c7ccc(cc32)c4c57)-c2ccccc2C6(C)C)c1.Cc1cccc(-n2c3ccc(C)cc3c3c4ccc5cc6c(c7ccc(cc32)c4c57)c2ncccc2n6-c2cccc(C(F)(F)F)c2)c1
• InChI: InChI=1S/C52H42N2Si.C43H37N.C42H26F3N3/c1-52(2)44-32-38(53(35-15-8-6-9-16-35)36-17-10-7-11-18-36)25-28-40(44)50-42-26-24-34-30-47-51(43-27-23-33(29-45(50)52)48(42)49(34)43)41-21-12-13-22-46(41)54(47)37-19-14-20-39(31-37)55(3,4)5;1-24-18-25(2)20-29(19-24)44-36-23-28(42(3,4)5)14-17-31(36)41-33-16-12-26-21-35-40(30-10-8-9-11-34(30)43(35,6)7)32-15-13-27(22-37(41)44)39(33)38(26)32;1-23-6-3-8-28(18-23)47-33-16-11-24(2)19-32(33)39-30-14-12-26-21-36-40(31-15-13-25(20-35(39)47)37(30)38(26)31)41-34(10-5-17-46-41)48(36)29-9-4-7-27(22-29)42(43,44)45/h6-32H,1-5H3;8-23H,1-7H3;3-22H,1-2H3
• InChIKey: MCIPVHOKCLDZGS-UHFFFAOYSA-N
• XLogP: 37.71
• TPSA: 35.85 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1920.47
LogP ≤ 5	37.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-9-(3,5-dimethylphenyl)-23,23-dimethyl-9-azaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17,19,21,25,27-tetradecaene;23,23-dimethyl-N,N-diphenyl-9-(3-trimethylsilylphenyl)-9-azaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3,5,7,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaen-20-amine;19-methyl-23-(3-methylphenyl)-9-[3-(trifluoromethyl)phenyl]-4,9,23-triazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene?

The IUPAC name of 6-tert-butyl-9-(3,5-dimethylphenyl)-23,23-dimethyl-9-azaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17,19,21,25,27-tetradecaene;23,23-dimethyl-N,N-diphenyl-9-(3-trimethylsilylphenyl)-9-azaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3,5,7,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaen-20-amine;19-methyl-23-(3-methylphenyl)-9-[3-(trifluoromethyl)phenyl]-4,9,23-triazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene (CID 159525632) is 6-tert-butyl-9-(3,5-dimethylphenyl)-23,23-dimethyl-9-azaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17,19,21,25,27-tetradecaene;23,23-dimethyl-N,N-diphenyl-9-(3-trimethylsilylphenyl)-9-azaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3,5,7,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaen-20-amine;19-methyl-23-(3-methylphenyl)-9-[3-(trifluoromethyl)phenyl]-4,9,23-triazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene.

What is the SMILES notation for 6-tert-butyl-9-(3,5-dimethylphenyl)-23,23-dimethyl-9-azaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17,19,21,25,27-tetradecaene;23,23-dimethyl-N,N-diphenyl-9-(3-trimethylsilylphenyl)-9-azaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3,5,7,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaen-20-amine;19-methyl-23-(3-methylphenyl)-9-[3-(trifluoromethyl)phenyl]-4,9,23-triazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene?

The canonical SMILES for 6-tert-butyl-9-(3,5-dimethylphenyl)-23,23-dimethyl-9-azaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17,19,21,25,27-tetradecaene;23,23-dimethyl-N,N-diphenyl-9-(3-trimethylsilylphenyl)-9-azaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3,5,7,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaen-20-amine;19-methyl-23-(3-methylphenyl)-9-[3-(trifluoromethyl)phenyl]-4,9,23-triazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene is CC1(C)c2cc(N(c3ccccc3)c3ccccc3)ccc2-c2c1cc1ccc3c4c(ccc2c14)cc1c3c2ccccc2n1-c1cccc([Si](C)(C)C)c1.Cc1cc(C)cc(-n2c3cc(C(C)(C)C)ccc3c3c4ccc5cc6c(c7ccc(cc32)c4c57)-c2ccccc2C6(C)C)c1.Cc1cccc(-n2c3ccc(C)cc3c3c4ccc5cc6c(c7ccc(cc32)c4c57)c2ncccc2n6-c2cccc(C(F)(F)F)c2)c1.

What is the InChIKey of 6-tert-butyl-9-(3,5-dimethylphenyl)-23,23-dimethyl-9-azaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17,19,21,25,27-tetradecaene;23,23-dimethyl-N,N-diphenyl-9-(3-trimethylsilylphenyl)-9-azaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3,5,7,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaen-20-amine;19-methyl-23-(3-methylphenyl)-9-[3-(trifluoromethyl)phenyl]-4,9,23-triazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene?

The InChIKey is MCIPVHOKCLDZGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H42N2Si.C43H37N.C42H26F3N3/c1-52(2)44-32-38(53(35-15-8-6-9-16-35)36-17-10-7-11-18-36)25-28-40(44)50-42-26-24-34-30-47-51(43-27-23-33(29-45(50)52)48(42)49(34)43)41-21-12-13-22-46(41)54(47)37-19-14-20-39(31-37)55(3,4)5;1-24-18-25(2)20-29(19-24)44-36-23-28(42(3,4)5)14-17-31(36)41-33-16-12-26-21-35-40(30-10-8-9-11-34(30)43(35,6)7)32-15-13-27(22-37(41)44)39(33)38(26)32;1-23-6-3-8-28(18-23)47-33-16-11-24(2)19-32(33)39-30-14-12-26-21-36-40(31-15-13-25(20-35(39)47)37(30)38(26)31)41-34(10-5-17-46-41)48(36)29-9-4-7-27(22-29)42(43,44)45/h6-32H,1-5H3;8-23H,1-7H3;3-22H,1-2H3.

What are the key properties of 6-tert-butyl-9-(3,5-dimethylphenyl)-23,23-dimethyl-9-azaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17,19,21,25,27-tetradecaene;23,23-dimethyl-N,N-diphenyl-9-(3-trimethylsilylphenyl)-9-azaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3,5,7,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaen-20-amine;19-methyl-23-(3-methylphenyl)-9-[3-(trifluoromethyl)phenyl]-4,9,23-triazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene?

6-tert-butyl-9-(3,5-dimethylphenyl)-23,23-dimethyl-9-azaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17,19,21,25,27-tetradecaene;23,23-dimethyl-N,N-diphenyl-9-(3-trimethylsilylphenyl)-9-azaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3,5,7,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaen-20-amine;19-methyl-23-(3-methylphenyl)-9-[3-(trifluoromethyl)phenyl]-4,9,23-triazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene has a molecular weight of 1920.47 g/mol, XLogP of 37.71, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-tert-butyl-9-(3,5-dimethylphenyl)-23,23-dimethyl-9-azaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17,19,21,25,27-tetradecaene;23,23-dimethyl-N,N-diphenyl-9-(3-trimethylsilylphenyl)-9-azaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3,5,7,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaen-20-amine;19-methyl-23-(3-methylphenyl)-9-[3-(trifluoromethyl)phenyl]-4,9,23-triazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene is sourced from PubChem (CID 159525632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).