14-(4-tert-butylphenyl)-7,21-di(propan-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene;7,21-di(propan-2-yl)-14-(3,4,5-trimethylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene;14-(4-methylphenyl)-7,21-di(propan-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene

C122H109N3 — CID 162103528

About 14-(4-tert-butylphenyl)-7,21-di(propan-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene;7,21-di(propan-2-yl)-14-(3,4,5-trimethylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene;14-(4-methylphenyl)-7,21-di(propan-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene

14-(4-tert-butylphenyl)-7,21-di(propan-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene;7,21-di(propan-2-yl)-14-(3,4,5-trimethylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene;14-(4-methylphenyl)-7,21-di(propan-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene (PubChem CID 162103528) has the molecular formula C122H109N3 and a molecular weight of 1617.23 g/mol. Its IUPAC name is 14-(4-tert-butylphenyl)-7,21-di(propan-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene;7,21-di(propan-2-yl)-14-(3,4,5-trimethylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene;14-(4-methylphenyl)-7,21-di(propan-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene.

Molecular Properties

• Compound Name: 14-(4-tert-butylphenyl)-7,21-di(propan-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene;7,21-di(propan-2-yl)-14-(3,4,5-trimethylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene;14-(4-methylphenyl)-7,21-di(propan-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene
• PubChem CID: 162103528
• Molecular Formula: C122H109N3
• Molecular Weight: 1617.23 g/mol
• Exact Mass: 1615.86
• IUPAC Name: 14-(4-tert-butylphenyl)-7,21-di(propan-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene;7,21-di(propan-2-yl)-14-(3,4,5-trimethylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene;14-(4-methylphenyl)-7,21-di(propan-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene
• SMILES: CC(C)c1ccc2cc3c(cc2c1)c1cc(-c2ccc(C(C)(C)C)cc2)cc2c4cc5cc(C(C)C)ccc5cc4n3c12.Cc1cc(-c2cc3c4cc5cc(C(C)C)ccc5cc4n4c5cc6ccc(C(C)C)cc6cc5c(c2)c34)cc(C)c1C.Cc1ccc(-c2cc3c4cc5cc(C(C)C)ccc5cc4n4c5cc6ccc(C(C)C)cc6cc5c(c2)c34)cc1
• InChI: InChI=1S/C42H39N.C41H37N.C39H33N/c1-24(2)27-8-10-29-22-39-35(18-31(29)16-27)37-20-33(26-12-14-34(15-13-26)42(5,6)7)21-38-36-19-32-17-28(25(3)4)9-11-30(32)23-40(36)43(39)41(37)38;1-22(2)27-8-10-29-20-39-35(16-32(29)14-27)37-18-34(31-12-24(5)26(7)25(6)13-31)19-38-36-17-33-15-28(23(3)4)9-11-30(33)21-40(36)42(39)41(37)38;1-22(2)26-10-12-28-20-37-33(16-30(28)14-26)35-18-32(25-8-6-24(5)7-9-25)19-36-34-17-31-15-27(23(3)4)11-13-29(31)21-38(34)40(37)39(35)36/h8-25H,1-7H3;8-23H,1-7H3;6-23H,1-5H3
• InChIKey: ZFEYGXPFURYJEO-UHFFFAOYSA-N
• XLogP: 35.70
• TPSA: 13.23 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1617.23
LogP ≤ 5	35.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 14-(4-tert-butylphenyl)-7,21-di(propan-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene;7,21-di(propan-2-yl)-14-(3,4,5-trimethylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene;14-(4-methylphenyl)-7,21-di(propan-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene?

The IUPAC name of 14-(4-tert-butylphenyl)-7,21-di(propan-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene;7,21-di(propan-2-yl)-14-(3,4,5-trimethylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene;14-(4-methylphenyl)-7,21-di(propan-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene (CID 162103528) is 14-(4-tert-butylphenyl)-7,21-di(propan-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene;7,21-di(propan-2-yl)-14-(3,4,5-trimethylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene;14-(4-methylphenyl)-7,21-di(propan-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene.

What is the SMILES notation for 14-(4-tert-butylphenyl)-7,21-di(propan-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene;7,21-di(propan-2-yl)-14-(3,4,5-trimethylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene;14-(4-methylphenyl)-7,21-di(propan-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene?

The canonical SMILES for 14-(4-tert-butylphenyl)-7,21-di(propan-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene;7,21-di(propan-2-yl)-14-(3,4,5-trimethylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene;14-(4-methylphenyl)-7,21-di(propan-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene is CC(C)c1ccc2cc3c(cc2c1)c1cc(-c2ccc(C(C)(C)C)cc2)cc2c4cc5cc(C(C)C)ccc5cc4n3c12.Cc1cc(-c2cc3c4cc5cc(C(C)C)ccc5cc4n4c5cc6ccc(C(C)C)cc6cc5c(c2)c34)cc(C)c1C.Cc1ccc(-c2cc3c4cc5cc(C(C)C)ccc5cc4n4c5cc6ccc(C(C)C)cc6cc5c(c2)c34)cc1.

What is the InChIKey of 14-(4-tert-butylphenyl)-7,21-di(propan-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene;7,21-di(propan-2-yl)-14-(3,4,5-trimethylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene;14-(4-methylphenyl)-7,21-di(propan-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene?

The InChIKey is ZFEYGXPFURYJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H39N.C41H37N.C39H33N/c1-24(2)27-8-10-29-22-39-35(18-31(29)16-27)37-20-33(26-12-14-34(15-13-26)42(5,6)7)21-38-36-19-32-17-28(25(3)4)9-11-30(32)23-40(36)43(39)41(37)38;1-22(2)27-8-10-29-20-39-35(16-32(29)14-27)37-18-34(31-12-24(5)26(7)25(6)13-31)19-38-36-17-33-15-28(23(3)4)9-11-30(33)21-40(36)42(39)41(37)38;1-22(2)26-10-12-28-20-37-33(16-30(28)14-26)35-18-32(25-8-6-24(5)7-9-25)19-36-34-17-31-15-27(23(3)4)11-13-29(31)21-38(34)40(37)39(35)36/h8-25H,1-7H3;8-23H,1-7H3;6-23H,1-5H3.

What are the key properties of 14-(4-tert-butylphenyl)-7,21-di(propan-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene;7,21-di(propan-2-yl)-14-(3,4,5-trimethylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene;14-(4-methylphenyl)-7,21-di(propan-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene?

14-(4-tert-butylphenyl)-7,21-di(propan-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene;7,21-di(propan-2-yl)-14-(3,4,5-trimethylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene;14-(4-methylphenyl)-7,21-di(propan-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene has a molecular weight of 1617.23 g/mol, XLogP of 35.70, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 14-(4-tert-butylphenyl)-7,21-di(propan-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene;7,21-di(propan-2-yl)-14-(3,4,5-trimethylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene;14-(4-methylphenyl)-7,21-di(propan-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene is sourced from PubChem (CID 162103528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).