29-[4-[2,6-bis(2-deuteriopropan-2-yl)phenyl]phenyl]-4,6-ditert-butyl-24-(4-tert-butylphenyl)-19-phenyl-2-oxa-29-aza-10,27-diazoniaoctacyclo[15.10.1.19,12.01,10.03,8.011,16.021,28.022,27]nonacosa-3(8),4,6,9,11(16),12,14,17(28),18,20,22(27),23,25-tridecaene;bis(29-[4-[2,6-bis(2-deuteriopropan-2-yl)phenyl]phenyl]-4,6-ditert-butyl-24-(4-methylphenyl)-19-phenyl-2-oxa-29-aza-10,27-diazoniaoctacyclo[15.10.1.19,12.01,10.03,8.011,16.021,28.022,27]nonacosa-3(8),4,6,9,11(16),12,14,17(28),18,20,22(27),23,25-tridecaene)

C195H189N9O3+6 — CID 163676092

About 29-[4-[2,6-bis(2-deuteriopropan-2-yl)phenyl]phenyl]-4,6-ditert-butyl-24-(4-tert-butylphenyl)-19-phenyl-2-oxa-29-aza-10,27-diazoniaoctacyclo[15.10.1.19,12.01,10.03,8.011,16.021,28.022,27]nonacosa-3(8),4,6,9,11(16),12,14,17(28),18,20,22(27),23,25-tridecaene;bis(29-[4-[2,6-bis(2-deuteriopropan-2-yl)phenyl]phenyl]-4,6-ditert-butyl-24-(4-methylphenyl)-19-phenyl-2-oxa-29-aza-10,27-diazoniaoctacyclo[15.10.1.19,12.01,10.03,8.011,16.021,28.022,27]nonacosa-3(8),4,6,9,11(16),12,14,17(28),18,20,22(27),23,25-tridecaene)

29-[4-[2,6-bis(2-deuteriopropan-2-yl)phenyl]phenyl]-4,6-ditert-butyl-24-(4-tert-butylphenyl)-19-phenyl-2-oxa-29-aza-10,27-diazoniaoctacyclo[15.10.1.19,12.01,10.03,8.011,16.021,28.022,27]nonacosa-3(8),4,6,9,11(16),12,14,17(28),18,20,22(27),23,25-tridecaene;bis(29-[4-[2,6-bis(2-deuteriopropan-2-yl)phenyl]phenyl]-4,6-ditert-butyl-24-(4-methylphenyl)-19-phenyl-2-oxa-29-aza-10,27-diazoniaoctacyclo[15.10.1.19,12.01,10.03,8.011,16.021,28.022,27]nonacosa-3(8),4,6,9,11(16),12,14,17(28),18,20,22(27),23,25-tridecaene) (PubChem CID 163676092) has the molecular formula C195H189N9O3+6 and a molecular weight of 2712.75 g/mol. Its IUPAC name is 29-[4-[2,6-bis(2-deuteriopropan-2-yl)phenyl]phenyl]-4,6-ditert-butyl-24-(4-tert-butylphenyl)-19-phenyl-2-oxa-29-aza-10,27-diazoniaoctacyclo[15.10.1.19,12.01,10.03,8.011,16.021,28.022,27]nonacosa-3(8),4,6,9,11(16),12,14,17(28),18,20,22(27),23,25-tridecaene;bis(29-[4-[2,6-bis(2-deuteriopropan-2-yl)phenyl]phenyl]-4,6-ditert-butyl-24-(4-methylphenyl)-19-phenyl-2-oxa-29-aza-10,27-diazoniaoctacyclo[15.10.1.19,12.01,10.03,8.011,16.021,28.022,27]nonacosa-3(8),4,6,9,11(16),12,14,17(28),18,20,22(27),23,25-tridecaene).

Molecular Properties

• Compound Name: 29-[4-[2,6-bis(2-deuteriopropan-2-yl)phenyl]phenyl]-4,6-ditert-butyl-24-(4-tert-butylphenyl)-19-phenyl-2-oxa-29-aza-10,27-diazoniaoctacyclo[15.10.1.19,12.01,10.03,8.011,16.021,28.022,27]nonacosa-3(8),4,6,9,11(16),12,14,17(28),18,20,22(27),23,25-tridecaene;bis(29-[4-[2,6-bis(2-deuteriopropan-2-yl)phenyl]phenyl]-4,6-ditert-butyl-24-(4-methylphenyl)-19-phenyl-2-oxa-29-aza-10,27-diazoniaoctacyclo[15.10.1.19,12.01,10.03,8.011,16.021,28.022,27]nonacosa-3(8),4,6,9,11(16),12,14,17(28),18,20,22(27),23,25-tridecaene)
• PubChem CID: 163676092
• Molecular Formula: C195H189N9O3+6
• Molecular Weight: 2712.75 g/mol
• Exact Mass: 2710.53
• IUPAC Name: 29-[4-[2,6-bis(2-deuteriopropan-2-yl)phenyl]phenyl]-4,6-ditert-butyl-24-(4-tert-butylphenyl)-19-phenyl-2-oxa-29-aza-10,27-diazoniaoctacyclo[15.10.1.19,12.01,10.03,8.011,16.021,28.022,27]nonacosa-3(8),4,6,9,11(16),12,14,17(28),18,20,22(27),23,25-tridecaene;bis(29-[4-[2,6-bis(2-deuteriopropan-2-yl)phenyl]phenyl]-4,6-ditert-butyl-24-(4-methylphenyl)-19-phenyl-2-oxa-29-aza-10,27-diazoniaoctacyclo[15.10.1.19,12.01,10.03,8.011,16.021,28.022,27]nonacosa-3(8),4,6,9,11(16),12,14,17(28),18,20,22(27),23,25-tridecaene)
• SMILES: [2H]C(C)(C)c1cccc(C([2H])(C)C)c1-c1ccc(-n2c3[n+]4c5c(cccc52)-c2cc(-c5ccccc5)cc5c2C4(Oc2c-3cc(C(C)(C)C)cc2C(C)(C)C)[n+]2ccc(-c3ccc(C(C)(C)C)cc3)cc2-5)cc1.[2H]C(C)(C)c1cccc(C([2H])(C)C)c1-c1ccc(-n2c3[n+]4c5c(cccc52)-c2cc(-c5ccccc5)cc5c2C4(Oc2c-3cc(C(C)(C)C)cc2C(C)(C)C)[n+]2ccc(-c3ccc(C)cc3)cc2-5)cc1.[2H]C(C)(C)c1cccc(C([2H])(C)C)c1-c1ccc(-n2c3[n+]4c5c(cccc52)-c2cc(-c5ccccc5)cc5c2C4(Oc2c-3cc(C(C)(C)C)cc2C(C)(C)C)[n+]2ccc(-c3ccc(C)cc3)cc2-5)cc1
• InChI: InChI=1S/C67H67N3O.2C64H61N3O/c1-40(2)50-21-17-22-51(41(3)4)59(50)44-27-31-49(32-28-44)69-57-24-18-23-52-53-35-46(42-19-15-14-16-20-42)36-54-58-37-45(43-25-29-47(30-26-43)64(5,6)7)33-34-68(58)67(60(53)54)70(61(52)57)63(69)55-38-48(65(8,9)10)39-56(62(55)71-67)66(11,12)13;2*1-38(2)48-19-15-20-49(39(3)4)57(48)43-27-29-47(30-28-43)66-55-22-16-21-50-51-33-45(41-17-13-12-14-18-41)34-52-56-35-44(42-25-23-40(5)24-26-42)31-32-65(56)64(58(51)52)67(59(50)55)61(66)53-36-46(62(6,7)8)37-54(60(53)68-64)63(9,10)11/h14-41H,1-13H3;2*12-39H,1-11H3/q3*+2/i40D,41D;2*38D,39D
• InChIKey: IWJHPHUSQQLFCC-XGCNQXLQSA-N
• XLogP: 47.74
• TPSA: 65.76 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 207
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2712.75
LogP ≤ 5	47.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 29-[4-[2,6-bis(2-deuteriopropan-2-yl)phenyl]phenyl]-4,6-ditert-butyl-24-(4-tert-butylphenyl)-19-phenyl-2-oxa-29-aza-10,27-diazoniaoctacyclo[15.10.1.19,12.01,10.03,8.011,16.021,28.022,27]nonacosa-3(8),4,6,9,11(16),12,14,17(28),18,20,22(27),23,25-tridecaene;bis(29-[4-[2,6-bis(2-deuteriopropan-2-yl)phenyl]phenyl]-4,6-ditert-butyl-24-(4-methylphenyl)-19-phenyl-2-oxa-29-aza-10,27-diazoniaoctacyclo[15.10.1.19,12.01,10.03,8.011,16.021,28.022,27]nonacosa-3(8),4,6,9,11(16),12,14,17(28),18,20,22(27),23,25-tridecaene)?

The IUPAC name of 29-[4-[2,6-bis(2-deuteriopropan-2-yl)phenyl]phenyl]-4,6-ditert-butyl-24-(4-tert-butylphenyl)-19-phenyl-2-oxa-29-aza-10,27-diazoniaoctacyclo[15.10.1.19,12.01,10.03,8.011,16.021,28.022,27]nonacosa-3(8),4,6,9,11(16),12,14,17(28),18,20,22(27),23,25-tridecaene;bis(29-[4-[2,6-bis(2-deuteriopropan-2-yl)phenyl]phenyl]-4,6-ditert-butyl-24-(4-methylphenyl)-19-phenyl-2-oxa-29-aza-10,27-diazoniaoctacyclo[15.10.1.19,12.01,10.03,8.011,16.021,28.022,27]nonacosa-3(8),4,6,9,11(16),12,14,17(28),18,20,22(27),23,25-tridecaene) (CID 163676092) is 29-[4-[2,6-bis(2-deuteriopropan-2-yl)phenyl]phenyl]-4,6-ditert-butyl-24-(4-tert-butylphenyl)-19-phenyl-2-oxa-29-aza-10,27-diazoniaoctacyclo[15.10.1.19,12.01,10.03,8.011,16.021,28.022,27]nonacosa-3(8),4,6,9,11(16),12,14,17(28),18,20,22(27),23,25-tridecaene;bis(29-[4-[2,6-bis(2-deuteriopropan-2-yl)phenyl]phenyl]-4,6-ditert-butyl-24-(4-methylphenyl)-19-phenyl-2-oxa-29-aza-10,27-diazoniaoctacyclo[15.10.1.19,12.01,10.03,8.011,16.021,28.022,27]nonacosa-3(8),4,6,9,11(16),12,14,17(28),18,20,22(27),23,25-tridecaene).

What is the SMILES notation for 29-[4-[2,6-bis(2-deuteriopropan-2-yl)phenyl]phenyl]-4,6-ditert-butyl-24-(4-tert-butylphenyl)-19-phenyl-2-oxa-29-aza-10,27-diazoniaoctacyclo[15.10.1.19,12.01,10.03,8.011,16.021,28.022,27]nonacosa-3(8),4,6,9,11(16),12,14,17(28),18,20,22(27),23,25-tridecaene;bis(29-[4-[2,6-bis(2-deuteriopropan-2-yl)phenyl]phenyl]-4,6-ditert-butyl-24-(4-methylphenyl)-19-phenyl-2-oxa-29-aza-10,27-diazoniaoctacyclo[15.10.1.19,12.01,10.03,8.011,16.021,28.022,27]nonacosa-3(8),4,6,9,11(16),12,14,17(28),18,20,22(27),23,25-tridecaene)?

The canonical SMILES for 29-[4-[2,6-bis(2-deuteriopropan-2-yl)phenyl]phenyl]-4,6-ditert-butyl-24-(4-tert-butylphenyl)-19-phenyl-2-oxa-29-aza-10,27-diazoniaoctacyclo[15.10.1.19,12.01,10.03,8.011,16.021,28.022,27]nonacosa-3(8),4,6,9,11(16),12,14,17(28),18,20,22(27),23,25-tridecaene;bis(29-[4-[2,6-bis(2-deuteriopropan-2-yl)phenyl]phenyl]-4,6-ditert-butyl-24-(4-methylphenyl)-19-phenyl-2-oxa-29-aza-10,27-diazoniaoctacyclo[15.10.1.19,12.01,10.03,8.011,16.021,28.022,27]nonacosa-3(8),4,6,9,11(16),12,14,17(28),18,20,22(27),23,25-tridecaene) is [2H]C(C)(C)c1cccc(C([2H])(C)C)c1-c1ccc(-n2c3[n+]4c5c(cccc52)-c2cc(-c5ccccc5)cc5c2C4(Oc2c-3cc(C(C)(C)C)cc2C(C)(C)C)[n+]2ccc(-c3ccc(C(C)(C)C)cc3)cc2-5)cc1.[2H]C(C)(C)c1cccc(C([2H])(C)C)c1-c1ccc(-n2c3[n+]4c5c(cccc52)-c2cc(-c5ccccc5)cc5c2C4(Oc2c-3cc(C(C)(C)C)cc2C(C)(C)C)[n+]2ccc(-c3ccc(C)cc3)cc2-5)cc1.[2H]C(C)(C)c1cccc(C([2H])(C)C)c1-c1ccc(-n2c3[n+]4c5c(cccc52)-c2cc(-c5ccccc5)cc5c2C4(Oc2c-3cc(C(C)(C)C)cc2C(C)(C)C)[n+]2ccc(-c3ccc(C)cc3)cc2-5)cc1.

What is the InChIKey of 29-[4-[2,6-bis(2-deuteriopropan-2-yl)phenyl]phenyl]-4,6-ditert-butyl-24-(4-tert-butylphenyl)-19-phenyl-2-oxa-29-aza-10,27-diazoniaoctacyclo[15.10.1.19,12.01,10.03,8.011,16.021,28.022,27]nonacosa-3(8),4,6,9,11(16),12,14,17(28),18,20,22(27),23,25-tridecaene;bis(29-[4-[2,6-bis(2-deuteriopropan-2-yl)phenyl]phenyl]-4,6-ditert-butyl-24-(4-methylphenyl)-19-phenyl-2-oxa-29-aza-10,27-diazoniaoctacyclo[15.10.1.19,12.01,10.03,8.011,16.021,28.022,27]nonacosa-3(8),4,6,9,11(16),12,14,17(28),18,20,22(27),23,25-tridecaene)?

The InChIKey is IWJHPHUSQQLFCC-XGCNQXLQSA-N. The full InChI is InChI=1S/C67H67N3O.2C64H61N3O/c1-40(2)50-21-17-22-51(41(3)4)59(50)44-27-31-49(32-28-44)69-57-24-18-23-52-53-35-46(42-19-15-14-16-20-42)36-54-58-37-45(43-25-29-47(30-26-43)64(5,6)7)33-34-68(58)67(60(53)54)70(61(52)57)63(69)55-38-48(65(8,9)10)39-56(62(55)71-67)66(11,12)13;2*1-38(2)48-19-15-20-49(39(3)4)57(48)43-27-29-47(30-28-43)66-55-22-16-21-50-51-33-45(41-17-13-12-14-18-41)34-52-56-35-44(42-25-23-40(5)24-26-42)31-32-65(56)64(58(51)52)67(59(50)55)61(66)53-36-46(62(6,7)8)37-54(60(53)68-64)63(9,10)11/h14-41H,1-13H3;2*12-39H,1-11H3/q3*+2/i40D,41D;2*38D,39D.

What are the key properties of 29-[4-[2,6-bis(2-deuteriopropan-2-yl)phenyl]phenyl]-4,6-ditert-butyl-24-(4-tert-butylphenyl)-19-phenyl-2-oxa-29-aza-10,27-diazoniaoctacyclo[15.10.1.19,12.01,10.03,8.011,16.021,28.022,27]nonacosa-3(8),4,6,9,11(16),12,14,17(28),18,20,22(27),23,25-tridecaene;bis(29-[4-[2,6-bis(2-deuteriopropan-2-yl)phenyl]phenyl]-4,6-ditert-butyl-24-(4-methylphenyl)-19-phenyl-2-oxa-29-aza-10,27-diazoniaoctacyclo[15.10.1.19,12.01,10.03,8.011,16.021,28.022,27]nonacosa-3(8),4,6,9,11(16),12,14,17(28),18,20,22(27),23,25-tridecaene)?

29-[4-[2,6-bis(2-deuteriopropan-2-yl)phenyl]phenyl]-4,6-ditert-butyl-24-(4-tert-butylphenyl)-19-phenyl-2-oxa-29-aza-10,27-diazoniaoctacyclo[15.10.1.19,12.01,10.03,8.011,16.021,28.022,27]nonacosa-3(8),4,6,9,11(16),12,14,17(28),18,20,22(27),23,25-tridecaene;bis(29-[4-[2,6-bis(2-deuteriopropan-2-yl)phenyl]phenyl]-4,6-ditert-butyl-24-(4-methylphenyl)-19-phenyl-2-oxa-29-aza-10,27-diazoniaoctacyclo[15.10.1.19,12.01,10.03,8.011,16.021,28.022,27]nonacosa-3(8),4,6,9,11(16),12,14,17(28),18,20,22(27),23,25-tridecaene) has a molecular weight of 2712.75 g/mol, XLogP of 47.74, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 29-[4-[2,6-bis(2-deuteriopropan-2-yl)phenyl]phenyl]-4,6-ditert-butyl-24-(4-tert-butylphenyl)-19-phenyl-2-oxa-29-aza-10,27-diazoniaoctacyclo[15.10.1.19,12.01,10.03,8.011,16.021,28.022,27]nonacosa-3(8),4,6,9,11(16),12,14,17(28),18,20,22(27),23,25-tridecaene;bis(29-[4-[2,6-bis(2-deuteriopropan-2-yl)phenyl]phenyl]-4,6-ditert-butyl-24-(4-methylphenyl)-19-phenyl-2-oxa-29-aza-10,27-diazoniaoctacyclo[15.10.1.19,12.01,10.03,8.011,16.021,28.022,27]nonacosa-3(8),4,6,9,11(16),12,14,17(28),18,20,22(27),23,25-tridecaene) is sourced from PubChem (CID 163676092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).