bis(19-tert-butyl-24-(4-tert-butylphenyl)-29-[4-[2-(2-deuteriopropan-2-yl)-6-propan-2-ylphenyl]-2-methylphenyl]-4,6-dimethyl-2-oxa-29-aza-10,27-diazoniaoctacyclo[15.10.1.19,12.01,10.03,8.011,16.021,28.022,27]nonacosa-3,5,7,9,11(16),12,14,17(28),18,20,22(27),23,25-tridecaene);19-tert-butyl-29-[4-[2-(2-deuteriopropan-2-yl)-6-propan-2-ylphenyl]-2-methylphenyl]-4,6-dimethyl-24-(2,3,4,5,6-pentadeuteriophenyl)-2-oxa-29-aza-10,27-diazoniaoctacyclo[15.10.1.19,12.01,10.03,8.011,16.021,28.022,27]nonacosa-3,5,7,9,11(16),12,14,17(28),18,20,22(27),23,25-tridecaene

C176H175N9O3+6 — CID 163660909

About bis(19-tert-butyl-24-(4-tert-butylphenyl)-29-[4-[2-(2-deuteriopropan-2-yl)-6-propan-2-ylphenyl]-2-methylphenyl]-4,6-dimethyl-2-oxa-29-aza-10,27-diazoniaoctacyclo[15.10.1.19,12.01,10.03,8.011,16.021,28.022,27]nonacosa-3,5,7,9,11(16),12,14,17(28),18,20,22(27),23,25-tridecaene);19-tert-butyl-29-[4-[2-(2-deuteriopropan-2-yl)-6-propan-2-ylphenyl]-2-methylphenyl]-4,6-dimethyl-24-(2,3,4,5,6-pentadeuteriophenyl)-2-oxa-29-aza-10,27-diazoniaoctacyclo[15.10.1.19,12.01,10.03,8.011,16.021,28.022,27]nonacosa-3,5,7,9,11(16),12,14,17(28),18,20,22(27),23,25-tridecaene

bis(19-tert-butyl-24-(4-tert-butylphenyl)-29-[4-[2-(2-deuteriopropan-2-yl)-6-propan-2-ylphenyl]-2-methylphenyl]-4,6-dimethyl-2-oxa-29-aza-10,27-diazoniaoctacyclo[15.10.1.19,12.01,10.03,8.011,16.021,28.022,27]nonacosa-3,5,7,9,11(16),12,14,17(28),18,20,22(27),23,25-tridecaene);19-tert-butyl-29-[4-[2-(2-deuteriopropan-2-yl)-6-propan-2-ylphenyl]-2-methylphenyl]-4,6-dimethyl-24-(2,3,4,5,6-pentadeuteriophenyl)-2-oxa-29-aza-10,27-diazoniaoctacyclo[15.10.1.19,12.01,10.03,8.011,16.021,28.022,27]nonacosa-3,5,7,9,11(16),12,14,17(28),18,20,22(27),23,25-tridecaene (PubChem CID 163660909) has the molecular formula C176H175N9O3+6 and a molecular weight of 2472.44 g/mol. Its IUPAC name is bis(19-tert-butyl-24-(4-tert-butylphenyl)-29-[4-[2-(2-deuteriopropan-2-yl)-6-propan-2-ylphenyl]-2-methylphenyl]-4,6-dimethyl-2-oxa-29-aza-10,27-diazoniaoctacyclo[15.10.1.19,12.01,10.03,8.011,16.021,28.022,27]nonacosa-3,5,7,9,11(16),12,14,17(28),18,20,22(27),23,25-tridecaene);19-tert-butyl-29-[4-[2-(2-deuteriopropan-2-yl)-6-propan-2-ylphenyl]-2-methylphenyl]-4,6-dimethyl-24-(2,3,4,5,6-pentadeuteriophenyl)-2-oxa-29-aza-10,27-diazoniaoctacyclo[15.10.1.19,12.01,10.03,8.011,16.021,28.022,27]nonacosa-3,5,7,9,11(16),12,14,17(28),18,20,22(27),23,25-tridecaene.

Molecular Properties

• Compound Name: bis(19-tert-butyl-24-(4-tert-butylphenyl)-29-[4-[2-(2-deuteriopropan-2-yl)-6-propan-2-ylphenyl]-2-methylphenyl]-4,6-dimethyl-2-oxa-29-aza-10,27-diazoniaoctacyclo[15.10.1.19,12.01,10.03,8.011,16.021,28.022,27]nonacosa-3,5,7,9,11(16),12,14,17(28),18,20,22(27),23,25-tridecaene);19-tert-butyl-29-[4-[2-(2-deuteriopropan-2-yl)-6-propan-2-ylphenyl]-2-methylphenyl]-4,6-dimethyl-24-(2,3,4,5,6-pentadeuteriophenyl)-2-oxa-29-aza-10,27-diazoniaoctacyclo[15.10.1.19,12.01,10.03,8.011,16.021,28.022,27]nonacosa-3,5,7,9,11(16),12,14,17(28),18,20,22(27),23,25-tridecaene
• PubChem CID: 163660909
• Molecular Formula: C176H175N9O3+6
• Molecular Weight: 2472.44 g/mol
• Exact Mass: 2470.43
• IUPAC Name: bis(19-tert-butyl-24-(4-tert-butylphenyl)-29-[4-[2-(2-deuteriopropan-2-yl)-6-propan-2-ylphenyl]-2-methylphenyl]-4,6-dimethyl-2-oxa-29-aza-10,27-diazoniaoctacyclo[15.10.1.19,12.01,10.03,8.011,16.021,28.022,27]nonacosa-3,5,7,9,11(16),12,14,17(28),18,20,22(27),23,25-tridecaene);19-tert-butyl-29-[4-[2-(2-deuteriopropan-2-yl)-6-propan-2-ylphenyl]-2-methylphenyl]-4,6-dimethyl-24-(2,3,4,5,6-pentadeuteriophenyl)-2-oxa-29-aza-10,27-diazoniaoctacyclo[15.10.1.19,12.01,10.03,8.011,16.021,28.022,27]nonacosa-3,5,7,9,11(16),12,14,17(28),18,20,22(27),23,25-tridecaene
• SMILES: [2H]C(C)(C)c1cccc(C(C)C)c1-c1ccc(-n2c3[n+]4c5c(cccc52)-c2cc(C(C)(C)C)cc5c2C4(Oc2c(C)cc(C)cc2-3)[n+]2ccc(-c3ccc(C(C)(C)C)cc3)cc2-5)c(C)c1.[2H]C(C)(C)c1cccc(C(C)C)c1-c1ccc(-n2c3[n+]4c5c(cccc52)-c2cc(C(C)(C)C)cc5c2C4(Oc2c(C)cc(C)cc2-3)[n+]2ccc(-c3ccc(C(C)(C)C)cc3)cc2-5)c(C)c1.[2H]c1c([2H])c([2H])c(-c2cc[n+]3c(c2)-c2cc(C(C)(C)C)cc4c2C32Oc3c(C)cc(C)cc3-c3n(-c5ccc(-c6c(C(C)C)cccc6C([2H])(C)C)cc5C)c5cccc-4c5[n+]32)c([2H])c1[2H]
• InChI: InChI=1S/2C60H61N3O.C56H53N3O/c2*1-34(2)44-16-14-17-45(35(3)4)53(44)41-22-25-50(37(6)30-41)62-51-19-15-18-46-47-32-43(59(11,12)13)33-48-52-31-40(39-20-23-42(24-21-39)58(8,9)10)26-27-61(52)60(54(47)48)63(55(46)51)57(62)49-29-36(5)28-38(7)56(49)64-60;1-32(2)41-18-14-19-42(33(3)4)50(41)39-22-23-47(35(6)28-39)58-48-21-15-20-43-44-30-40(55(8,9)10)31-45-49-29-38(37-16-12-11-13-17-37)24-25-57(49)56(51(44)45)59(52(43)48)54(58)46-27-34(5)26-36(7)53(46)60-56/h2*14-35H,1-13H3;11-33H,1-10H3/q3*+2/i2*34D;11D,12D,13D,16D,17D,32D
• InChIKey: KDKJBUAFPQOBPT-GGLWVECJSA-N
• XLogP: 42.30
• TPSA: 65.76 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 188
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2472.44
LogP ≤ 5	42.30
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 bis(19-tert-butyl-24-(4-tert-butylphenyl)-29-[4-[2-(2-deuteriopropan-2-yl)-6-propan-2-ylphenyl]-2-methylphenyl]-4,6-dimethyl-2-oxa-29-aza-10,27-diazoniaoctacyclo[15.10.1.19,12.01,10.03,8.011,16.021,28.022,27]nonacosa-3,5,7,9,11(16),12,14,17(28),18,20,22(27),23,25-tridecaene);19-tert-butyl-29-[4-[2-(2-deuteriopropan-2-yl)-6-propan-2-ylphenyl]-2-methylphenyl]-4,6-dimethyl-24-(2,3,4,5,6-pentadeuteriophenyl)-2-oxa-29-aza-10,27-diazoniaoctacyclo[15.10.1.19,12.01,10.03,8.011,16.021,28.022,27]nonacosa-3,5,7,9,11(16),12,14,17(28),18,20,22(27),23,25-tridecaene?

The IUPAC name of bis(19-tert-butyl-24-(4-tert-butylphenyl)-29-[4-[2-(2-deuteriopropan-2-yl)-6-propan-2-ylphenyl]-2-methylphenyl]-4,6-dimethyl-2-oxa-29-aza-10,27-diazoniaoctacyclo[15.10.1.19,12.01,10.03,8.011,16.021,28.022,27]nonacosa-3,5,7,9,11(16),12,14,17(28),18,20,22(27),23,25-tridecaene);19-tert-butyl-29-[4-[2-(2-deuteriopropan-2-yl)-6-propan-2-ylphenyl]-2-methylphenyl]-4,6-dimethyl-24-(2,3,4,5,6-pentadeuteriophenyl)-2-oxa-29-aza-10,27-diazoniaoctacyclo[15.10.1.19,12.01,10.03,8.011,16.021,28.022,27]nonacosa-3,5,7,9,11(16),12,14,17(28),18,20,22(27),23,25-tridecaene (CID 163660909) is bis(19-tert-butyl-24-(4-tert-butylphenyl)-29-[4-[2-(2-deuteriopropan-2-yl)-6-propan-2-ylphenyl]-2-methylphenyl]-4,6-dimethyl-2-oxa-29-aza-10,27-diazoniaoctacyclo[15.10.1.19,12.01,10.03,8.011,16.021,28.022,27]nonacosa-3,5,7,9,11(16),12,14,17(28),18,20,22(27),23,25-tridecaene);19-tert-butyl-29-[4-[2-(2-deuteriopropan-2-yl)-6-propan-2-ylphenyl]-2-methylphenyl]-4,6-dimethyl-24-(2,3,4,5,6-pentadeuteriophenyl)-2-oxa-29-aza-10,27-diazoniaoctacyclo[15.10.1.19,12.01,10.03,8.011,16.021,28.022,27]nonacosa-3,5,7,9,11(16),12,14,17(28),18,20,22(27),23,25-tridecaene.

What is the SMILES notation for bis(19-tert-butyl-24-(4-tert-butylphenyl)-29-[4-[2-(2-deuteriopropan-2-yl)-6-propan-2-ylphenyl]-2-methylphenyl]-4,6-dimethyl-2-oxa-29-aza-10,27-diazoniaoctacyclo[15.10.1.19,12.01,10.03,8.011,16.021,28.022,27]nonacosa-3,5,7,9,11(16),12,14,17(28),18,20,22(27),23,25-tridecaene);19-tert-butyl-29-[4-[2-(2-deuteriopropan-2-yl)-6-propan-2-ylphenyl]-2-methylphenyl]-4,6-dimethyl-24-(2,3,4,5,6-pentadeuteriophenyl)-2-oxa-29-aza-10,27-diazoniaoctacyclo[15.10.1.19,12.01,10.03,8.011,16.021,28.022,27]nonacosa-3,5,7,9,11(16),12,14,17(28),18,20,22(27),23,25-tridecaene?

The canonical SMILES for bis(19-tert-butyl-24-(4-tert-butylphenyl)-29-[4-[2-(2-deuteriopropan-2-yl)-6-propan-2-ylphenyl]-2-methylphenyl]-4,6-dimethyl-2-oxa-29-aza-10,27-diazoniaoctacyclo[15.10.1.19,12.01,10.03,8.011,16.021,28.022,27]nonacosa-3,5,7,9,11(16),12,14,17(28),18,20,22(27),23,25-tridecaene);19-tert-butyl-29-[4-[2-(2-deuteriopropan-2-yl)-6-propan-2-ylphenyl]-2-methylphenyl]-4,6-dimethyl-24-(2,3,4,5,6-pentadeuteriophenyl)-2-oxa-29-aza-10,27-diazoniaoctacyclo[15.10.1.19,12.01,10.03,8.011,16.021,28.022,27]nonacosa-3,5,7,9,11(16),12,14,17(28),18,20,22(27),23,25-tridecaene is [2H]C(C)(C)c1cccc(C(C)C)c1-c1ccc(-n2c3[n+]4c5c(cccc52)-c2cc(C(C)(C)C)cc5c2C4(Oc2c(C)cc(C)cc2-3)[n+]2ccc(-c3ccc(C(C)(C)C)cc3)cc2-5)c(C)c1.[2H]C(C)(C)c1cccc(C(C)C)c1-c1ccc(-n2c3[n+]4c5c(cccc52)-c2cc(C(C)(C)C)cc5c2C4(Oc2c(C)cc(C)cc2-3)[n+]2ccc(-c3ccc(C(C)(C)C)cc3)cc2-5)c(C)c1.[2H]c1c([2H])c([2H])c(-c2cc[n+]3c(c2)-c2cc(C(C)(C)C)cc4c2C32Oc3c(C)cc(C)cc3-c3n(-c5ccc(-c6c(C(C)C)cccc6C([2H])(C)C)cc5C)c5cccc-4c5[n+]32)c([2H])c1[2H].

What is the InChIKey of bis(19-tert-butyl-24-(4-tert-butylphenyl)-29-[4-[2-(2-deuteriopropan-2-yl)-6-propan-2-ylphenyl]-2-methylphenyl]-4,6-dimethyl-2-oxa-29-aza-10,27-diazoniaoctacyclo[15.10.1.19,12.01,10.03,8.011,16.021,28.022,27]nonacosa-3,5,7,9,11(16),12,14,17(28),18,20,22(27),23,25-tridecaene);19-tert-butyl-29-[4-[2-(2-deuteriopropan-2-yl)-6-propan-2-ylphenyl]-2-methylphenyl]-4,6-dimethyl-24-(2,3,4,5,6-pentadeuteriophenyl)-2-oxa-29-aza-10,27-diazoniaoctacyclo[15.10.1.19,12.01,10.03,8.011,16.021,28.022,27]nonacosa-3,5,7,9,11(16),12,14,17(28),18,20,22(27),23,25-tridecaene?

The InChIKey is KDKJBUAFPQOBPT-GGLWVECJSA-N. The full InChI is InChI=1S/2C60H61N3O.C56H53N3O/c2*1-34(2)44-16-14-17-45(35(3)4)53(44)41-22-25-50(37(6)30-41)62-51-19-15-18-46-47-32-43(59(11,12)13)33-48-52-31-40(39-20-23-42(24-21-39)58(8,9)10)26-27-61(52)60(54(47)48)63(55(46)51)57(62)49-29-36(5)28-38(7)56(49)64-60;1-32(2)41-18-14-19-42(33(3)4)50(41)39-22-23-47(35(6)28-39)58-48-21-15-20-43-44-30-40(55(8,9)10)31-45-49-29-38(37-16-12-11-13-17-37)24-25-57(49)56(51(44)45)59(52(43)48)54(58)46-27-34(5)26-36(7)53(46)60-56/h2*14-35H,1-13H3;11-33H,1-10H3/q3*+2/i2*34D;11D,12D,13D,16D,17D,32D.

What are the key properties of bis(19-tert-butyl-24-(4-tert-butylphenyl)-29-[4-[2-(2-deuteriopropan-2-yl)-6-propan-2-ylphenyl]-2-methylphenyl]-4,6-dimethyl-2-oxa-29-aza-10,27-diazoniaoctacyclo[15.10.1.19,12.01,10.03,8.011,16.021,28.022,27]nonacosa-3,5,7,9,11(16),12,14,17(28),18,20,22(27),23,25-tridecaene);19-tert-butyl-29-[4-[2-(2-deuteriopropan-2-yl)-6-propan-2-ylphenyl]-2-methylphenyl]-4,6-dimethyl-24-(2,3,4,5,6-pentadeuteriophenyl)-2-oxa-29-aza-10,27-diazoniaoctacyclo[15.10.1.19,12.01,10.03,8.011,16.021,28.022,27]nonacosa-3,5,7,9,11(16),12,14,17(28),18,20,22(27),23,25-tridecaene?

bis(19-tert-butyl-24-(4-tert-butylphenyl)-29-[4-[2-(2-deuteriopropan-2-yl)-6-propan-2-ylphenyl]-2-methylphenyl]-4,6-dimethyl-2-oxa-29-aza-10,27-diazoniaoctacyclo[15.10.1.19,12.01,10.03,8.011,16.021,28.022,27]nonacosa-3,5,7,9,11(16),12,14,17(28),18,20,22(27),23,25-tridecaene);19-tert-butyl-29-[4-[2-(2-deuteriopropan-2-yl)-6-propan-2-ylphenyl]-2-methylphenyl]-4,6-dimethyl-24-(2,3,4,5,6-pentadeuteriophenyl)-2-oxa-29-aza-10,27-diazoniaoctacyclo[15.10.1.19,12.01,10.03,8.011,16.021,28.022,27]nonacosa-3,5,7,9,11(16),12,14,17(28),18,20,22(27),23,25-tridecaene has a molecular weight of 2472.44 g/mol, XLogP of 42.30, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for bis(19-tert-butyl-24-(4-tert-butylphenyl)-29-[4-[2-(2-deuteriopropan-2-yl)-6-propan-2-ylphenyl]-2-methylphenyl]-4,6-dimethyl-2-oxa-29-aza-10,27-diazoniaoctacyclo[15.10.1.19,12.01,10.03,8.011,16.021,28.022,27]nonacosa-3,5,7,9,11(16),12,14,17(28),18,20,22(27),23,25-tridecaene);19-tert-butyl-29-[4-[2-(2-deuteriopropan-2-yl)-6-propan-2-ylphenyl]-2-methylphenyl]-4,6-dimethyl-24-(2,3,4,5,6-pentadeuteriophenyl)-2-oxa-29-aza-10,27-diazoniaoctacyclo[15.10.1.19,12.01,10.03,8.011,16.021,28.022,27]nonacosa-3,5,7,9,11(16),12,14,17(28),18,20,22(27),23,25-tridecaene is sourced from PubChem (CID 163660909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).