7-[13-(4-tert-butylphenyl)-1,3,10,16,23-pentazaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2,4(9),5,7,11,13,15(25),17,19,21,23-undecaen-7-yl]-19-(13-phenyl-1,3,10,16,23-pentazaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2,4(9),5,7,11,13,15(25),17,19,21,23-undecaen-7-yl)-13-(3,4,5-trimethylphenyl)-1,3,10,16,23-pentazaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2,4(9),5,7,11,13,15(25),17(22),18,20,23-undecaene

C85H55N15 — CID 146652576

About 7-[13-(4-tert-butylphenyl)-1,3,10,16,23-pentazaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2,4(9),5,7,11,13,15(25),17,19,21,23-undecaen-7-yl]-19-(13-phenyl-1,3,10,16,23-pentazaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2,4(9),5,7,11,13,15(25),17,19,21,23-undecaen-7-yl)-13-(3,4,5-trimethylphenyl)-1,3,10,16,23-pentazaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2,4(9),5,7,11,13,15(25),17(22),18,20,23-undecaene

7-[13-(4-tert-butylphenyl)-1,3,10,16,23-pentazaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2,4(9),5,7,11,13,15(25),17,19,21,23-undecaen-7-yl]-19-(13-phenyl-1,3,10,16,23-pentazaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2,4(9),5,7,11,13,15(25),17,19,21,23-undecaen-7-yl)-13-(3,4,5-trimethylphenyl)-1,3,10,16,23-pentazaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2,4(9),5,7,11,13,15(25),17(22),18,20,23-undecaene (PubChem CID 146652576) has the molecular formula C85H55N15 and a molecular weight of 1286.48 g/mol. Its IUPAC name is 7-[13-(4-tert-butylphenyl)-1,3,10,16,23-pentazaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2,4(9),5,7,11,13,15(25),17,19,21,23-undecaen-7-yl]-19-(13-phenyl-1,3,10,16,23-pentazaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2,4(9),5,7,11,13,15(25),17,19,21,23-undecaen-7-yl)-13-(3,4,5-trimethylphenyl)-1,3,10,16,23-pentazaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2,4(9),5,7,11,13,15(25),17(22),18,20,23-undecaene.

Molecular Properties

• Compound Name: 7-[13-(4-tert-butylphenyl)-1,3,10,16,23-pentazaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2,4(9),5,7,11,13,15(25),17,19,21,23-undecaen-7-yl]-19-(13-phenyl-1,3,10,16,23-pentazaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2,4(9),5,7,11,13,15(25),17,19,21,23-undecaen-7-yl)-13-(3,4,5-trimethylphenyl)-1,3,10,16,23-pentazaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2,4(9),5,7,11,13,15(25),17(22),18,20,23-undecaene
• PubChem CID: 146652576
• Molecular Formula: C85H55N15
• Molecular Weight: 1286.48 g/mol
• Exact Mass: 1285.48
• IUPAC Name: 7-[13-(4-tert-butylphenyl)-1,3,10,16,23-pentazaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2,4(9),5,7,11,13,15(25),17,19,21,23-undecaen-7-yl]-19-(13-phenyl-1,3,10,16,23-pentazaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2,4(9),5,7,11,13,15(25),17,19,21,23-undecaen-7-yl)-13-(3,4,5-trimethylphenyl)-1,3,10,16,23-pentazaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2,4(9),5,7,11,13,15(25),17(22),18,20,23-undecaene
• SMILES: Cc1cc(-c2cc3c4c(c2)n2c5cc(-c6ccc7nc8n(c7c6)c6cc(-c7ccc(C(C)(C)C)cc7)cc7c6n8c6nc8ccccc8n76)ccc5nc2n4c2nc4ccc(-c5ccc6nc7n(c6c5)c5cc(-c6ccccc6)cc6c5n7c5nc7ccccc7n65)cc4n32)cc(C)c1C
• InChI: InChI=1S/C85H55N15/c1-44-32-53(33-45(2)46(44)3)56-42-74-78-75(43-56)97-69-37-52(50-23-29-61-67(35-50)95-73-41-55(48-20-26-57(27-21-48)85(4,5)6)40-71-77(73)99(82(95)89-61)80-87-59-17-11-13-19-65(59)93(71)80)25-31-63(69)91-84(97)100(78)83-90-62-30-24-51(36-68(62)96(74)83)49-22-28-60-66(34-49)94-72-39-54(47-14-8-7-9-15-47)38-70-76(72)98(81(94)88-60)79-86-58-16-10-12-18-64(58)92(70)79/h7-43H,1-6H3
• InChIKey: RPGKBRYVYNNKNG-UHFFFAOYSA-N
• XLogP: 19.58
• TPSA: 117.03 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 5
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1286.48
LogP ≤ 5	19.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 7-[13-(4-tert-butylphenyl)-1,3,10,16,23-pentazaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2,4(9),5,7,11,13,15(25),17,19,21,23-undecaen-7-yl]-19-(13-phenyl-1,3,10,16,23-pentazaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2,4(9),5,7,11,13,15(25),17,19,21,23-undecaen-7-yl)-13-(3,4,5-trimethylphenyl)-1,3,10,16,23-pentazaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2,4(9),5,7,11,13,15(25),17(22),18,20,23-undecaene?

The IUPAC name of 7-[13-(4-tert-butylphenyl)-1,3,10,16,23-pentazaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2,4(9),5,7,11,13,15(25),17,19,21,23-undecaen-7-yl]-19-(13-phenyl-1,3,10,16,23-pentazaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2,4(9),5,7,11,13,15(25),17,19,21,23-undecaen-7-yl)-13-(3,4,5-trimethylphenyl)-1,3,10,16,23-pentazaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2,4(9),5,7,11,13,15(25),17(22),18,20,23-undecaene (CID 146652576) is 7-[13-(4-tert-butylphenyl)-1,3,10,16,23-pentazaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2,4(9),5,7,11,13,15(25),17,19,21,23-undecaen-7-yl]-19-(13-phenyl-1,3,10,16,23-pentazaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2,4(9),5,7,11,13,15(25),17,19,21,23-undecaen-7-yl)-13-(3,4,5-trimethylphenyl)-1,3,10,16,23-pentazaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2,4(9),5,7,11,13,15(25),17(22),18,20,23-undecaene.

What is the SMILES notation for 7-[13-(4-tert-butylphenyl)-1,3,10,16,23-pentazaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2,4(9),5,7,11,13,15(25),17,19,21,23-undecaen-7-yl]-19-(13-phenyl-1,3,10,16,23-pentazaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2,4(9),5,7,11,13,15(25),17,19,21,23-undecaen-7-yl)-13-(3,4,5-trimethylphenyl)-1,3,10,16,23-pentazaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2,4(9),5,7,11,13,15(25),17(22),18,20,23-undecaene?

The canonical SMILES for 7-[13-(4-tert-butylphenyl)-1,3,10,16,23-pentazaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2,4(9),5,7,11,13,15(25),17,19,21,23-undecaen-7-yl]-19-(13-phenyl-1,3,10,16,23-pentazaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2,4(9),5,7,11,13,15(25),17,19,21,23-undecaen-7-yl)-13-(3,4,5-trimethylphenyl)-1,3,10,16,23-pentazaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2,4(9),5,7,11,13,15(25),17(22),18,20,23-undecaene is Cc1cc(-c2cc3c4c(c2)n2c5cc(-c6ccc7nc8n(c7c6)c6cc(-c7ccc(C(C)(C)C)cc7)cc7c6n8c6nc8ccccc8n76)ccc5nc2n4c2nc4ccc(-c5ccc6nc7n(c6c5)c5cc(-c6ccccc6)cc6c5n7c5nc7ccccc7n65)cc4n32)cc(C)c1C.

What is the InChIKey of 7-[13-(4-tert-butylphenyl)-1,3,10,16,23-pentazaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2,4(9),5,7,11,13,15(25),17,19,21,23-undecaen-7-yl]-19-(13-phenyl-1,3,10,16,23-pentazaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2,4(9),5,7,11,13,15(25),17,19,21,23-undecaen-7-yl)-13-(3,4,5-trimethylphenyl)-1,3,10,16,23-pentazaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2,4(9),5,7,11,13,15(25),17(22),18,20,23-undecaene?

The InChIKey is RPGKBRYVYNNKNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C85H55N15/c1-44-32-53(33-45(2)46(44)3)56-42-74-78-75(43-56)97-69-37-52(50-23-29-61-67(35-50)95-73-41-55(48-20-26-57(27-21-48)85(4,5)6)40-71-77(73)99(82(95)89-61)80-87-59-17-11-13-19-65(59)93(71)80)25-31-63(69)91-84(97)100(78)83-90-62-30-24-51(36-68(62)96(74)83)49-22-28-60-66(34-49)94-72-39-54(47-14-8-7-9-15-47)38-70-76(72)98(81(94)88-60)79-86-58-16-10-12-18-64(58)92(70)79/h7-43H,1-6H3.

What are the key properties of 7-[13-(4-tert-butylphenyl)-1,3,10,16,23-pentazaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2,4(9),5,7,11,13,15(25),17,19,21,23-undecaen-7-yl]-19-(13-phenyl-1,3,10,16,23-pentazaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2,4(9),5,7,11,13,15(25),17,19,21,23-undecaen-7-yl)-13-(3,4,5-trimethylphenyl)-1,3,10,16,23-pentazaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2,4(9),5,7,11,13,15(25),17(22),18,20,23-undecaene?

7-[13-(4-tert-butylphenyl)-1,3,10,16,23-pentazaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2,4(9),5,7,11,13,15(25),17,19,21,23-undecaen-7-yl]-19-(13-phenyl-1,3,10,16,23-pentazaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2,4(9),5,7,11,13,15(25),17,19,21,23-undecaen-7-yl)-13-(3,4,5-trimethylphenyl)-1,3,10,16,23-pentazaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2,4(9),5,7,11,13,15(25),17(22),18,20,23-undecaene has a molecular weight of 1286.48 g/mol, XLogP of 19.58, 5 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[13-(4-tert-butylphenyl)-1,3,10,16,23-pentazaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2,4(9),5,7,11,13,15(25),17,19,21,23-undecaen-7-yl]-19-(13-phenyl-1,3,10,16,23-pentazaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2,4(9),5,7,11,13,15(25),17,19,21,23-undecaen-7-yl)-13-(3,4,5-trimethylphenyl)-1,3,10,16,23-pentazaheptacyclo[13.9.1.02,10.04,9.011,25.016,24.017,22]pentacosa-2,4(9),5,7,11,13,15(25),17(22),18,20,23-undecaene is sourced from PubChem (CID 146652576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).