6-N,20-N-bis(6-tert-butyldibenzofuran-2-yl)-9,9-dimethyl-13-phenyl-6-N,20-N-bis(4-propan-2-ylphenyl)-23-oxa-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.017,22]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),17(22),18,20-undecaene-6,20-diamine

C81H71N3O3 — CID 166048724

About 6-N,20-N-bis(6-tert-butyldibenzofuran-2-yl)-9,9-dimethyl-13-phenyl-6-N,20-N-bis(4-propan-2-ylphenyl)-23-oxa-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.017,22]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),17(22),18,20-undecaene-6,20-diamine

6-N,20-N-bis(6-tert-butyldibenzofuran-2-yl)-9,9-dimethyl-13-phenyl-6-N,20-N-bis(4-propan-2-ylphenyl)-23-oxa-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.017,22]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),17(22),18,20-undecaene-6,20-diamine (PubChem CID 166048724) has the molecular formula C81H71N3O3 and a molecular weight of 1134.48 g/mol. Its IUPAC name is 6-N,20-N-bis(6-tert-butyldibenzofuran-2-yl)-9,9-dimethyl-13-phenyl-6-N,20-N-bis(4-propan-2-ylphenyl)-23-oxa-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.017,22]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),17(22),18,20-undecaene-6,20-diamine.

Molecular Properties

• Compound Name: 6-N,20-N-bis(6-tert-butyldibenzofuran-2-yl)-9,9-dimethyl-13-phenyl-6-N,20-N-bis(4-propan-2-ylphenyl)-23-oxa-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.017,22]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),17(22),18,20-undecaene-6,20-diamine
• PubChem CID: 166048724
• Molecular Formula: C81H71N3O3
• Molecular Weight: 1134.48 g/mol
• Exact Mass: 1133.55
• IUPAC Name: 6-N,20-N-bis(6-tert-butyldibenzofuran-2-yl)-9,9-dimethyl-13-phenyl-6-N,20-N-bis(4-propan-2-ylphenyl)-23-oxa-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.017,22]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),17(22),18,20-undecaene-6,20-diamine
• SMILES: CC(C)c1ccc(N(c2ccc3c(c2)C(C)(C)c2c-3n3c4oc5cc(N(c6ccc(C(C)C)cc6)c6ccc7oc8c(C(C)(C)C)cccc8c7c6)ccc5c4c4cc(-c5ccccc5)cc2c43)c2ccc3oc4c(C(C)(C)C)cccc4c3c2)cc1
• InChI: InChI=1S/C81H71N3O3/c1-46(2)48-24-28-52(29-25-48)82(54-34-38-69-62(42-54)58-20-16-22-66(76(58)85-69)79(5,6)7)56-32-36-60-68(44-56)81(11,12)73-65-41-51(50-18-14-13-15-19-50)40-64-72-61-37-33-57(45-71(61)87-78(72)84(74(64)65)75(60)73)83(53-30-26-49(27-31-53)47(3)4)55-35-39-70-63(43-55)59-21-17-23-67(77(59)86-70)80(8,9)10/h13-47H,1-12H3
• InChIKey: GVPAAASUVCKDIV-UHFFFAOYSA-N
• XLogP: 23.98
• TPSA: 50.31 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1134.48
LogP ≤ 5	23.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-N,20-N-bis(6-tert-butyldibenzofuran-2-yl)-9,9-dimethyl-13-phenyl-6-N,20-N-bis(4-propan-2-ylphenyl)-23-oxa-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.017,22]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),17(22),18,20-undecaene-6,20-diamine?

The IUPAC name of 6-N,20-N-bis(6-tert-butyldibenzofuran-2-yl)-9,9-dimethyl-13-phenyl-6-N,20-N-bis(4-propan-2-ylphenyl)-23-oxa-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.017,22]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),17(22),18,20-undecaene-6,20-diamine (CID 166048724) is 6-N,20-N-bis(6-tert-butyldibenzofuran-2-yl)-9,9-dimethyl-13-phenyl-6-N,20-N-bis(4-propan-2-ylphenyl)-23-oxa-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.017,22]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),17(22),18,20-undecaene-6,20-diamine.

What is the SMILES notation for 6-N,20-N-bis(6-tert-butyldibenzofuran-2-yl)-9,9-dimethyl-13-phenyl-6-N,20-N-bis(4-propan-2-ylphenyl)-23-oxa-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.017,22]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),17(22),18,20-undecaene-6,20-diamine?

The canonical SMILES for 6-N,20-N-bis(6-tert-butyldibenzofuran-2-yl)-9,9-dimethyl-13-phenyl-6-N,20-N-bis(4-propan-2-ylphenyl)-23-oxa-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.017,22]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),17(22),18,20-undecaene-6,20-diamine is CC(C)c1ccc(N(c2ccc3c(c2)C(C)(C)c2c-3n3c4oc5cc(N(c6ccc(C(C)C)cc6)c6ccc7oc8c(C(C)(C)C)cccc8c7c6)ccc5c4c4cc(-c5ccccc5)cc2c43)c2ccc3oc4c(C(C)(C)C)cccc4c3c2)cc1.

What is the InChIKey of 6-N,20-N-bis(6-tert-butyldibenzofuran-2-yl)-9,9-dimethyl-13-phenyl-6-N,20-N-bis(4-propan-2-ylphenyl)-23-oxa-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.017,22]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),17(22),18,20-undecaene-6,20-diamine?

The InChIKey is GVPAAASUVCKDIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H71N3O3/c1-46(2)48-24-28-52(29-25-48)82(54-34-38-69-62(42-54)58-20-16-22-66(76(58)85-69)79(5,6)7)56-32-36-60-68(44-56)81(11,12)73-65-41-51(50-18-14-13-15-19-50)40-64-72-61-37-33-57(45-71(61)87-78(72)84(74(64)65)75(60)73)83(53-30-26-49(27-31-53)47(3)4)55-35-39-70-63(43-55)59-21-17-23-67(77(59)86-70)80(8,9)10/h13-47H,1-12H3.

What are the key properties of 6-N,20-N-bis(6-tert-butyldibenzofuran-2-yl)-9,9-dimethyl-13-phenyl-6-N,20-N-bis(4-propan-2-ylphenyl)-23-oxa-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.017,22]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),17(22),18,20-undecaene-6,20-diamine?

6-N,20-N-bis(6-tert-butyldibenzofuran-2-yl)-9,9-dimethyl-13-phenyl-6-N,20-N-bis(4-propan-2-ylphenyl)-23-oxa-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.017,22]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),17(22),18,20-undecaene-6,20-diamine has a molecular weight of 1134.48 g/mol, XLogP of 23.98, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N,20-N-bis(6-tert-butyldibenzofuran-2-yl)-9,9-dimethyl-13-phenyl-6-N,20-N-bis(4-propan-2-ylphenyl)-23-oxa-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.017,22]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),17(22),18,20-undecaene-6,20-diamine is sourced from PubChem (CID 166048724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).