4,6-bis(2-deuteriopropan-2-yl)-29-[4-[2-(2-deuteriopropan-2-yl)-6-propan-2-ylphenyl]-2-methylphenyl]-19,24-diphenyl-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;4,6-bis(2-deuteriopropan-2-yl)-29-[4-[2-(2-deuteriopropan-2-yl)-6-propan-2-ylphenyl]-2-methylphenyl]-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;19-tert-butyl-24-(4-tert-butylphenyl)-4,6-bis(2-deuteriopropan-2-yl)-29-[4-[2-(2-deuteriopropan-2-yl)-6-propan-2-ylphenyl]-2-methylphenyl]-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

C189H185N9O3+6 — CID 163651220

IUPAC4,6-bis(2-deuteriopropan-2-yl)-29-[4-[2-(2-deuteriopropan-2-yl)-6-propan-2-ylphenyl]-2-methylphenyl]-19,24-diphenyl-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;4,6-bis(2-deuteriopropan-2-yl)-29-[4-[2-(2-deuteriopropan-2-yl)-6-propan-2-ylphenyl]-2-methylphenyl]-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;19-tert-butyl-24-(4-tert-butylphenyl)-4,6-bis(2-deuteriopropan-2-yl)-29-[4-[2-(2-deuteriopropan-2-yl)-6-propan-2-ylphenyl]-2-methylphenyl]-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)c1cc2c(c(C([2H])(C)C)c1)OC13c4c(cc(-c5ccccc5)cc4-c4cc(-c5ccc(C)cc5)cc[n+]41)-c1cccc4c1[n+]3c-2n4-c1ccc(-c2c(C(C)C)cccc2C([2H])(C)C)cc1C.[2H]C(C)(C)c1cc2c(c(C([2H])(C)C)c1)OC13c4c(cc(-c5ccccc5)cc4-c4cc(-c5ccccc5)cc[n+]41)-c1cccc4c1[n+]3c-2n4-c1ccc(-c2c(C(C)C)cccc2C([2H])(C)C)cc1C.[2H]C(C)(C)c1cc2c(c(C([2H])(C)C)c1)OC13c4c(cc(C(C)(C)C)cc4-c4cc(-c5ccc(C(C)(C)C)cc5)cc[n+]41)-c1cccc4c1[n+]3c-2n4-c1ccc(-c2c(C(C)C)cccc2C([2H])(C)C)cc1C
InChIInChI=1S/C64H69N3O.C63H59N3O.C62H57N3O/c1-36(2)44-31-50(39(7)8)60-53(32-44)61-66(54-27-24-43(30-40(54)9)57-47(37(3)4)18-16-19-48(57)38(5)6)55-21-17-20-49-51-34-46(63(13,14)15)35-52-56-33-42(41-22-25-45(26-23-41)62(10,11)12)28-29-65(56)64(68-60,58(51)52)67(61)59(49)55;1-36(2)46-31-51(39(7)8)61-54(32-46)62-65(55-27-26-45(30-41(55)10)58-48(37(3)4)18-14-19-49(58)38(5)6)56-21-15-20-50-52-33-47(42-16-12-11-13-17-42)34-53-57-35-44(43-24-22-40(9)23-25-43)28-29-64(57)63(67-61,59(52)53)66(62)60(50)56;1-36(2)45-31-50(39(7)8)60-53(32-45)61-64(54-27-26-44(30-40(54)9)57-47(37(3)4)22-16-23-48(57)38(5)6)55-25-17-24-49-51-33-46(42-20-14-11-15-21-42)34-52-56-35-43(41-18-12-10-13-19-41)28-29-63(56)62(66-60,58(51)52)65(61)59(49)55/h16-39H,1-15H3;11-39H,1-10H3;10-39H,1-9H3/q3*+2/i3*36D,37D,39D
InChIKeyIOZMKUHAJZUMDO-ZRBMWFCFSA-N
MW2639.67 g/mol
LogP46.94
Rot. Bonds23

About 4,6-bis(2-deuteriopropan-2-yl)-29-[4-[2-(2-deuteriopropan-2-yl)-6-propan-2-ylphenyl]-2-methylphenyl]-19,24-diphenyl-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;4,6-bis(2-deuteriopropan-2-yl)-29-[4-[2-(2-deuteriopropan-2-yl)-6-propan-2-ylphenyl]-2-methylphenyl]-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;19-tert-butyl-24-(4-tert-butylphenyl)-4,6-bis(2-deuteriopropan-2-yl)-29-[4-[2-(2-deuteriopropan-2-yl)-6-propan-2-ylphenyl]-2-methylphenyl]-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

4,6-bis(2-deuteriopropan-2-yl)-29-[4-[2-(2-deuteriopropan-2-yl)-6-propan-2-ylphenyl]-2-methylphenyl]-19,24-diphenyl-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;4,6-bis(2-deuteriopropan-2-yl)-29-[4-[2-(2-deuteriopropan-2-yl)-6-propan-2-ylphenyl]-2-methylphenyl]-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;19-tert-butyl-24-(4-tert-butylphenyl)-4,6-bis(2-deuteriopropan-2-yl)-29-[4-[2-(2-deuteriopropan-2-yl)-6-propan-2-ylphenyl]-2-methylphenyl]-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 163651220) has the molecular formula C189H185N9O3+6 and a molecular weight of 2639.67 g/mol. Its IUPAC name is 4,6-bis(2-deuteriopropan-2-yl)-29-[4-[2-(2-deuteriopropan-2-yl)-6-propan-2-ylphenyl]-2-methylphenyl]-19,24-diphenyl-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;4,6-bis(2-deuteriopropan-2-yl)-29-[4-[2-(2-deuteriopropan-2-yl)-6-propan-2-ylphenyl]-2-methylphenyl]-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;19-tert-butyl-24-(4-tert-butylphenyl)-4,6-bis(2-deuteriopropan-2-yl)-29-[4-[2-(2-deuteriopropan-2-yl)-6-propan-2-ylphenyl]-2-methylphenyl]-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 Name4,6-bis(2-deuteriopropan-2-yl)-29-[4-[2-(2-deuteriopropan-2-yl)-6-propan-2-ylphenyl]-2-methylphenyl]-19,24-diphenyl-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;4,6-bis(2-deuteriopropan-2-yl)-29-[4-[2-(2-deuteriopropan-2-yl)-6-propan-2-ylphenyl]-2-methylphenyl]-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;19-tert-butyl-24-(4-tert-butylphenyl)-4,6-bis(2-deuteriopropan-2-yl)-29-[4-[2-(2-deuteriopropan-2-yl)-6-propan-2-ylphenyl]-2-methylphenyl]-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 CID163651220
Molecular FormulaC189H185N9O3+6
Molecular Weight2639.67 g/mol
Exact Mass2637.51
IUPAC Name4,6-bis(2-deuteriopropan-2-yl)-29-[4-[2-(2-deuteriopropan-2-yl)-6-propan-2-ylphenyl]-2-methylphenyl]-19,24-diphenyl-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;4,6-bis(2-deuteriopropan-2-yl)-29-[4-[2-(2-deuteriopropan-2-yl)-6-propan-2-ylphenyl]-2-methylphenyl]-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;19-tert-butyl-24-(4-tert-butylphenyl)-4,6-bis(2-deuteriopropan-2-yl)-29-[4-[2-(2-deuteriopropan-2-yl)-6-propan-2-ylphenyl]-2-methylphenyl]-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)c1cc2c(c(C([2H])(C)C)c1)OC13c4c(cc(-c5ccccc5)cc4-c4cc(-c5ccc(C)cc5)cc[n+]41)-c1cccc4c1[n+]3c-2n4-c1ccc(-c2c(C(C)C)cccc2C([2H])(C)C)cc1C.[2H]C(C)(C)c1cc2c(c(C([2H])(C)C)c1)OC13c4c(cc(-c5ccccc5)cc4-c4cc(-c5ccccc5)cc[n+]41)-c1cccc4c1[n+]3c-2n4-c1ccc(-c2c(C(C)C)cccc2C([2H])(C)C)cc1C.[2H]C(C)(C)c1cc2c(c(C([2H])(C)C)c1)OC13c4c(cc(C(C)(C)C)cc4-c4cc(-c5ccc(C(C)(C)C)cc5)cc[n+]41)-c1cccc4c1[n+]3c-2n4-c1ccc(-c2c(C(C)C)cccc2C([2H])(C)C)cc1C
InChIInChI=1S/C64H69N3O.C63H59N3O.C62H57N3O/c1-36(2)44-31-50(39(7)8)60-53(32-44)61-66(54-27-24-43(30-40(54)9)57-47(37(3)4)18-16-19-48(57)38(5)6)55-21-17-20-49-51-34-46(63(13,14)15)35-52-56-33-42(41-22-25-45(26-23-41)62(10,11)12)28-29-65(56)64(68-60,58(51)52)67(61)59(49)55;1-36(2)46-31-51(39(7)8)61-54(32-46)62-65(55-27-26-45(30-41(55)10)58-48(37(3)4)18-14-19-49(58)38(5)6)56-21-15-20-50-52-33-47(42-16-12-11-13-17-42)34-53-57-35-44(43-24-22-40(9)23-25-43)28-29-64(57)63(67-61,59(52)53)66(62)60(50)56;1-36(2)45-31-50(39(7)8)60-53(32-45)61-64(54-27-26-44(30-40(54)9)57-47(37(3)4)22-16-23-48(57)38(5)6)55-25-17-24-49-51-33-46(42-20-14-11-15-21-42)34-52-56-35-43(41-18-12-10-13-19-41)28-29-63(56)62(66-60,58(51)52)65(61)59(49)55/h16-39H,1-15H3;11-39H,1-10H3;10-39H,1-9H3/q3*+2/i3*36D,37D,39D
InChIKeyIOZMKUHAJZUMDO-ZRBMWFCFSA-N
XLogP46.94
TPSA65.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms201
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002639.67
LogP ≤ 546.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4,6-bis(2-deuteriopropan-2-yl)-29-[4-[2-(2-deuteriopropan-2-yl)-6-propan-2-ylphenyl]-2-methylphenyl]-19,24-diphenyl-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;4,6-bis(2-deuteriopropan-2-yl)-29-[4-[2-(2-deuteriopropan-2-yl)-6-propan-2-ylphenyl]-2-methylphenyl]-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;19-tert-butyl-24-(4-tert-butylphenyl)-4,6-bis(2-deuteriopropan-2-yl)-29-[4-[2-(2-deuteriopropan-2-yl)-6-propan-2-ylphenyl]-2-methylphenyl]-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,6-bis(2-deuteriopropan-2-yl)-29-[4-[2-(2-deuteriopropan-2-yl)-6-propan-2-ylphenyl]-2-methylphenyl]-19,24-diphenyl-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;4,6-bis(2-deuteriopropan-2-yl)-29-[4-[2-(2-deuteriopropan-2-yl)-6-propan-2-ylphenyl]-2-methylphenyl]-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;19-tert-butyl-24-(4-tert-butylphenyl)-4,6-bis(2-deuteriopropan-2-yl)-29-[4-[2-(2-deuteriopropan-2-yl)-6-propan-2-ylphenyl]-2-methylphenyl]-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 4,6-bis(2-deuteriopropan-2-yl)-29-[4-[2-(2-deuteriopropan-2-yl)-6-propan-2-ylphenyl]-2-methylphenyl]-19,24-diphenyl-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;4,6-bis(2-deuteriopropan-2-yl)-29-[4-[2-(2-deuteriopropan-2-yl)-6-propan-2-ylphenyl]-2-methylphenyl]-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;19-tert-butyl-24-(4-tert-butylphenyl)-4,6-bis(2-deuteriopropan-2-yl)-29-[4-[2-(2-deuteriopropan-2-yl)-6-propan-2-ylphenyl]-2-methylphenyl]-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 163651220) is 4,6-bis(2-deuteriopropan-2-yl)-29-[4-[2-(2-deuteriopropan-2-yl)-6-propan-2-ylphenyl]-2-methylphenyl]-19,24-diphenyl-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;4,6-bis(2-deuteriopropan-2-yl)-29-[4-[2-(2-deuteriopropan-2-yl)-6-propan-2-ylphenyl]-2-methylphenyl]-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;19-tert-butyl-24-(4-tert-butylphenyl)-4,6-bis(2-deuteriopropan-2-yl)-29-[4-[2-(2-deuteriopropan-2-yl)-6-propan-2-ylphenyl]-2-methylphenyl]-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 4,6-bis(2-deuteriopropan-2-yl)-29-[4-[2-(2-deuteriopropan-2-yl)-6-propan-2-ylphenyl]-2-methylphenyl]-19,24-diphenyl-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;4,6-bis(2-deuteriopropan-2-yl)-29-[4-[2-(2-deuteriopropan-2-yl)-6-propan-2-ylphenyl]-2-methylphenyl]-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;19-tert-butyl-24-(4-tert-butylphenyl)-4,6-bis(2-deuteriopropan-2-yl)-29-[4-[2-(2-deuteriopropan-2-yl)-6-propan-2-ylphenyl]-2-methylphenyl]-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 4,6-bis(2-deuteriopropan-2-yl)-29-[4-[2-(2-deuteriopropan-2-yl)-6-propan-2-ylphenyl]-2-methylphenyl]-19,24-diphenyl-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;4,6-bis(2-deuteriopropan-2-yl)-29-[4-[2-(2-deuteriopropan-2-yl)-6-propan-2-ylphenyl]-2-methylphenyl]-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;19-tert-butyl-24-(4-tert-butylphenyl)-4,6-bis(2-deuteriopropan-2-yl)-29-[4-[2-(2-deuteriopropan-2-yl)-6-propan-2-ylphenyl]-2-methylphenyl]-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)c1cc2c(c(C([2H])(C)C)c1)OC13c4c(cc(-c5ccccc5)cc4-c4cc(-c5ccc(C)cc5)cc[n+]41)-c1cccc4c1[n+]3c-2n4-c1ccc(-c2c(C(C)C)cccc2C([2H])(C)C)cc1C.[2H]C(C)(C)c1cc2c(c(C([2H])(C)C)c1)OC13c4c(cc(-c5ccccc5)cc4-c4cc(-c5ccccc5)cc[n+]41)-c1cccc4c1[n+]3c-2n4-c1ccc(-c2c(C(C)C)cccc2C([2H])(C)C)cc1C.[2H]C(C)(C)c1cc2c(c(C([2H])(C)C)c1)OC13c4c(cc(C(C)(C)C)cc4-c4cc(-c5ccc(C(C)(C)C)cc5)cc[n+]41)-c1cccc4c1[n+]3c-2n4-c1ccc(-c2c(C(C)C)cccc2C([2H])(C)C)cc1C.
What is the InChIKey of 4,6-bis(2-deuteriopropan-2-yl)-29-[4-[2-(2-deuteriopropan-2-yl)-6-propan-2-ylphenyl]-2-methylphenyl]-19,24-diphenyl-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;4,6-bis(2-deuteriopropan-2-yl)-29-[4-[2-(2-deuteriopropan-2-yl)-6-propan-2-ylphenyl]-2-methylphenyl]-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;19-tert-butyl-24-(4-tert-butylphenyl)-4,6-bis(2-deuteriopropan-2-yl)-29-[4-[2-(2-deuteriopropan-2-yl)-6-propan-2-ylphenyl]-2-methylphenyl]-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 IOZMKUHAJZUMDO-ZRBMWFCFSA-N. The full InChI is InChI=1S/C64H69N3O.C63H59N3O.C62H57N3O/c1-36(2)44-31-50(39(7)8)60-53(32-44)61-66(54-27-24-43(30-40(54)9)57-47(37(3)4)18-16-19-48(57)38(5)6)55-21-17-20-49-51-34-46(63(13,14)15)35-52-56-33-42(41-22-25-45(26-23-41)62(10,11)12)28-29-65(56)64(68-60,58(51)52)67(61)59(49)55;1-36(2)46-31-51(39(7)8)61-54(32-46)62-65(55-27-26-45(30-41(55)10)58-48(37(3)4)18-14-19-49(58)38(5)6)56-21-15-20-50-52-33-47(42-16-12-11-13-17-42)34-53-57-35-44(43-24-22-40(9)23-25-43)28-29-64(57)63(67-61,59(52)53)66(62)60(50)56;1-36(2)45-31-50(39(7)8)60-53(32-45)61-64(54-27-26-44(30-40(54)9)57-47(37(3)4)22-16-23-48(57)38(5)6)55-25-17-24-49-51-33-46(42-20-14-11-15-21-42)34-52-56-35-43(41-18-12-10-13-19-41)28-29-63(56)62(66-60,58(51)52)65(61)59(49)55/h16-39H,1-15H3;11-39H,1-10H3;10-39H,1-9H3/q3*+2/i3*36D,37D,39D.
What are the key properties of 4,6-bis(2-deuteriopropan-2-yl)-29-[4-[2-(2-deuteriopropan-2-yl)-6-propan-2-ylphenyl]-2-methylphenyl]-19,24-diphenyl-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;4,6-bis(2-deuteriopropan-2-yl)-29-[4-[2-(2-deuteriopropan-2-yl)-6-propan-2-ylphenyl]-2-methylphenyl]-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;19-tert-butyl-24-(4-tert-butylphenyl)-4,6-bis(2-deuteriopropan-2-yl)-29-[4-[2-(2-deuteriopropan-2-yl)-6-propan-2-ylphenyl]-2-methylphenyl]-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?
4,6-bis(2-deuteriopropan-2-yl)-29-[4-[2-(2-deuteriopropan-2-yl)-6-propan-2-ylphenyl]-2-methylphenyl]-19,24-diphenyl-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;4,6-bis(2-deuteriopropan-2-yl)-29-[4-[2-(2-deuteriopropan-2-yl)-6-propan-2-ylphenyl]-2-methylphenyl]-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;19-tert-butyl-24-(4-tert-butylphenyl)-4,6-bis(2-deuteriopropan-2-yl)-29-[4-[2-(2-deuteriopropan-2-yl)-6-propan-2-ylphenyl]-2-methylphenyl]-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 2639.67 g/mol, XLogP of 46.94, 23 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis(2-deuteriopropan-2-yl)-29-[4-[2-(2-deuteriopropan-2-yl)-6-propan-2-ylphenyl]-2-methylphenyl]-19,24-diphenyl-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;4,6-bis(2-deuteriopropan-2-yl)-29-[4-[2-(2-deuteriopropan-2-yl)-6-propan-2-ylphenyl]-2-methylphenyl]-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;19-tert-butyl-24-(4-tert-butylphenyl)-4,6-bis(2-deuteriopropan-2-yl)-29-[4-[2-(2-deuteriopropan-2-yl)-6-propan-2-ylphenyl]-2-methylphenyl]-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 163651220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).