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;27-(3-tert-butylphenyl)-17,17-dimethyl-7-propan-2-yl-3-oxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),4(9),5,7,11,13,15(30),16(24),18,20,22,25,27-tetradecaene;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

C129H101F3N4O — CID 162185934

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;27-(3-tert-butylphenyl)-17,17-dimethyl-7-propan-2-yl-3-oxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),4(9),5,7,11,13,15(30),16(24),18,20,22,25,27-tetradecaene;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;27-(3-tert-butylphenyl)-17,17-dimethyl-7-propan-2-yl-3-oxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),4(9),5,7,11,13,15(30),16(24),18,20,22,25,27-tetradecaene;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 162185934) has the molecular formula C129H101F3N4O and a molecular weight of 1780.25 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;27-(3-tert-butylphenyl)-17,17-dimethyl-7-propan-2-yl-3-oxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),4(9),5,7,11,13,15(30),16(24),18,20,22,25,27-tetradecaene;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;27-(3-tert-butylphenyl)-17,17-dimethyl-7-propan-2-yl-3-oxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),4(9),5,7,11,13,15(30),16(24),18,20,22,25,27-tetradecaene;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: 162185934
• Molecular Formula: C129H101F3N4O
• Molecular Weight: 1780.25 g/mol
• Exact Mass: 1778.79
• 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;27-(3-tert-butylphenyl)-17,17-dimethyl-7-propan-2-yl-3-oxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),4(9),5,7,11,13,15(30),16(24),18,20,22,25,27-tetradecaene;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: CC(C)c1ccc2oc3c(cc4ccc5c6c(cc7c(-c8cccc(C(C)(C)C)c8)cc3c4c75)-c3ccccc3C6(C)C)c2c1.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/C44H38O.C43H37N.C42H26F3N3/c1-24(2)25-16-18-38-32(20-25)35-21-27-15-17-30-40-33(23-34-29-13-8-9-14-37(29)44(6,7)41(30)34)31(22-36(39(27)40)42(35)45-38)26-11-10-12-28(19-26)43(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/h8-24H,1-7H3;8-23H,1-7H3;3-22H,1-2H3
• InChIKey: ZPQQGFXMCRIHOR-UHFFFAOYSA-N
• XLogP: 36.59
• TPSA: 40.82 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1780.25
LogP ≤ 5	36.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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;27-(3-tert-butylphenyl)-17,17-dimethyl-7-propan-2-yl-3-oxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),4(9),5,7,11,13,15(30),16(24),18,20,22,25,27-tetradecaene;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;27-(3-tert-butylphenyl)-17,17-dimethyl-7-propan-2-yl-3-oxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),4(9),5,7,11,13,15(30),16(24),18,20,22,25,27-tetradecaene;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 162185934) 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;27-(3-tert-butylphenyl)-17,17-dimethyl-7-propan-2-yl-3-oxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),4(9),5,7,11,13,15(30),16(24),18,20,22,25,27-tetradecaene;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;27-(3-tert-butylphenyl)-17,17-dimethyl-7-propan-2-yl-3-oxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),4(9),5,7,11,13,15(30),16(24),18,20,22,25,27-tetradecaene;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;27-(3-tert-butylphenyl)-17,17-dimethyl-7-propan-2-yl-3-oxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),4(9),5,7,11,13,15(30),16(24),18,20,22,25,27-tetradecaene;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 CC(C)c1ccc2oc3c(cc4ccc5c6c(cc7c(-c8cccc(C(C)(C)C)c8)cc3c4c75)-c3ccccc3C6(C)C)c2c1.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;27-(3-tert-butylphenyl)-17,17-dimethyl-7-propan-2-yl-3-oxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),4(9),5,7,11,13,15(30),16(24),18,20,22,25,27-tetradecaene;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 ZPQQGFXMCRIHOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H38O.C43H37N.C42H26F3N3/c1-24(2)25-16-18-38-32(20-25)35-21-27-15-17-30-40-33(23-34-29-13-8-9-14-37(29)44(6,7)41(30)34)31(22-36(39(27)40)42(35)45-38)26-11-10-12-28(19-26)43(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/h8-24H,1-7H3;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;27-(3-tert-butylphenyl)-17,17-dimethyl-7-propan-2-yl-3-oxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),4(9),5,7,11,13,15(30),16(24),18,20,22,25,27-tetradecaene;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;27-(3-tert-butylphenyl)-17,17-dimethyl-7-propan-2-yl-3-oxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),4(9),5,7,11,13,15(30),16(24),18,20,22,25,27-tetradecaene;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 1780.25 g/mol, XLogP of 36.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 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;27-(3-tert-butylphenyl)-17,17-dimethyl-7-propan-2-yl-3-oxaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2(10),4(9),5,7,11,13,15(30),16(24),18,20,22,25,27-tetradecaene;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 162185934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).