N,N-bis(2,4-dimethylphenyl)-12,12,22,22-tetramethylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaen-9-amine;9-N,9-N,19-N,19-N-tetrakis(4-tert-butylphenyl)-12,12,22,22-tetramethylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene-9,19-diamine;6,6,24,24-tetramethyldecacyclo[28.6.2.02,25.03,23.05,21.07,20.08,13.014,19.027,37.034,38]octatriaconta-1(37),2(25),3(23),4,7(20),8,10,12,14,16,18,21,26,28,30(38),31,33,35-octadecaene;6,6,20,20-tetramethylnonacyclo[24.6.2.02,21.03,19.05,17.07,16.010,15.023,33.030,34]tetratriaconta-1(33),2(21),3,5(17),7(16),8,10,12,14,18,22,24,26(34),27,29,31-hexadecaene;6,6,28,28-tetramethylundecacyclo[32.6.2.02,29.03,27.05,25.07,24.08,17.011,16.018,23.031,41.038,42]dotetraconta-1(41),2(29),3(27),4,7(24),8(17),9,11,13,15,18,20,22,25,30,32,34(42),35,37,39-icosaene

C238H205N3 — CID 160987460

IUPACN,N-bis(2,4-dimethylphenyl)-12,12,22,22-tetramethylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaen-9-amine;9-N,9-N,19-N,19-N-tetrakis(4-tert-butylphenyl)-12,12,22,22-tetramethylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene-9,19-diamine;6,6,24,24-tetramethyldecacyclo[28.6.2.02,25.03,23.05,21.07,20.08,13.014,19.027,37.034,38]octatriaconta-1(37),2(25),3(23),4,7(20),8,10,12,14,16,18,21,26,28,30(38),31,33,35-octadecaene;6,6,20,20-tetramethylnonacyclo[24.6.2.02,21.03,19.05,17.07,16.010,15.023,33.030,34]tetratriaconta-1(33),2(21),3,5(17),7(16),8,10,12,14,18,22,24,26(34),27,29,31-hexadecaene;6,6,28,28-tetramethylundecacyclo[32.6.2.02,29.03,27.05,25.07,24.08,17.011,16.018,23.031,41.038,42]dotetraconta-1(41),2(29),3(27),4,7(24),8(17),9,11,13,15,18,20,22,25,30,32,34(42),35,37,39-icosaene
SMILESCC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)C(C)(C)c2cc4c(cc2-3)C(C)(C)c2cc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)c3ccccc3c2-4)cc1.CC1(C)c2cc3c(cc2-c2c1cc1ccc4cccc5ccc2c1c45)C(C)(C)c1c-3c2ccccc2c2c1ccc1ccccc12.CC1(C)c2cc3c(cc2-c2c1cc1ccc4cccc5ccc2c1c45)C(C)(C)c1c-3c2ccccc2c2ccccc12.CC1(C)c2cc3c(cc2-c2c1ccc1ccccc21)C(C)(C)c1cc2ccc4cccc5ccc(c1-3)c2c45.Cc1ccc(N(c2ccc(C)cc2C)c2cc3c(c4ccccc24)-c2cc4c(cc2C3(C)C)-c2ccccc2C4(C)C)c(C)c1
InChIInChI=1S/C68H74N2.C46H32.C44H41N.C42H30.C38H28/c1-63(2,3)43-21-29-47(30-22-43)69(48-31-23-44(24-32-48)64(4,5)6)51-37-38-52-55-40-59-56(41-58(55)67(13,14)57(52)39-51)62-54-20-18-17-19-53(54)61(42-60(62)68(59,15)16)70(49-33-25-45(26-34-49)65(7,8)9)50-35-27-46(28-36-50)66(10,11)12;1-45(2)36-24-35-37(23-34(36)42-32-20-19-27-12-9-11-26-16-17-28(22-38(42)45)40(32)39(26)27)46(3,4)44-33-21-18-25-10-5-6-13-29(25)41(33)30-14-7-8-15-31(30)43(35)44;1-26-17-19-39(28(3)21-26)45(40-20-18-27(2)22-29(40)4)41-25-38-42(32-15-10-9-14-31(32)41)34-24-36-33(23-37(34)44(38,7)8)30-13-11-12-16-35(30)43(36,5)6;1-41(2)33-22-32-34(42(3,4)40-29-15-8-6-13-27(29)26-12-5-7-14-28(26)39(32)40)21-31(33)38-30-19-18-24-11-9-10-23-16-17-25(20-35(38)41)37(30)36(23)24;1-37(2)29-17-15-21-8-5-6-11-25(21)35(29)27-19-31-28(20-30(27)37)36-26-16-14-23-10-7-9-22-12-13-24(34(26)33(22)23)18-32(36)38(31,3)4/h17-42H,1-16H3;5-24H,1-4H3;9-25H,1-8H3;5-22H,1-4H3;5-20H,1-4H3
InChIKeyTUDYKDLGEDSVBD-UHFFFAOYSA-N
MW3107.28 g/mol
LogP66.25
Rot. Bonds9

About N,N-bis(2,4-dimethylphenyl)-12,12,22,22-tetramethylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaen-9-amine;9-N,9-N,19-N,19-N-tetrakis(4-tert-butylphenyl)-12,12,22,22-tetramethylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene-9,19-diamine;6,6,24,24-tetramethyldecacyclo[28.6.2.02,25.03,23.05,21.07,20.08,13.014,19.027,37.034,38]octatriaconta-1(37),2(25),3(23),4,7(20),8,10,12,14,16,18,21,26,28,30(38),31,33,35-octadecaene;6,6,20,20-tetramethylnonacyclo[24.6.2.02,21.03,19.05,17.07,16.010,15.023,33.030,34]tetratriaconta-1(33),2(21),3,5(17),7(16),8,10,12,14,18,22,24,26(34),27,29,31-hexadecaene;6,6,28,28-tetramethylundecacyclo[32.6.2.02,29.03,27.05,25.07,24.08,17.011,16.018,23.031,41.038,42]dotetraconta-1(41),2(29),3(27),4,7(24),8(17),9,11,13,15,18,20,22,25,30,32,34(42),35,37,39-icosaene

N,N-bis(2,4-dimethylphenyl)-12,12,22,22-tetramethylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaen-9-amine;9-N,9-N,19-N,19-N-tetrakis(4-tert-butylphenyl)-12,12,22,22-tetramethylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene-9,19-diamine;6,6,24,24-tetramethyldecacyclo[28.6.2.02,25.03,23.05,21.07,20.08,13.014,19.027,37.034,38]octatriaconta-1(37),2(25),3(23),4,7(20),8,10,12,14,16,18,21,26,28,30(38),31,33,35-octadecaene;6,6,20,20-tetramethylnonacyclo[24.6.2.02,21.03,19.05,17.07,16.010,15.023,33.030,34]tetratriaconta-1(33),2(21),3,5(17),7(16),8,10,12,14,18,22,24,26(34),27,29,31-hexadecaene;6,6,28,28-tetramethylundecacyclo[32.6.2.02,29.03,27.05,25.07,24.08,17.011,16.018,23.031,41.038,42]dotetraconta-1(41),2(29),3(27),4,7(24),8(17),9,11,13,15,18,20,22,25,30,32,34(42),35,37,39-icosaene (PubChem CID 160987460) has the molecular formula C238H205N3 and a molecular weight of 3107.28 g/mol. Its IUPAC name is N,N-bis(2,4-dimethylphenyl)-12,12,22,22-tetramethylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaen-9-amine;9-N,9-N,19-N,19-N-tetrakis(4-tert-butylphenyl)-12,12,22,22-tetramethylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene-9,19-diamine;6,6,24,24-tetramethyldecacyclo[28.6.2.02,25.03,23.05,21.07,20.08,13.014,19.027,37.034,38]octatriaconta-1(37),2(25),3(23),4,7(20),8,10,12,14,16,18,21,26,28,30(38),31,33,35-octadecaene;6,6,20,20-tetramethylnonacyclo[24.6.2.02,21.03,19.05,17.07,16.010,15.023,33.030,34]tetratriaconta-1(33),2(21),3,5(17),7(16),8,10,12,14,18,22,24,26(34),27,29,31-hexadecaene;6,6,28,28-tetramethylundecacyclo[32.6.2.02,29.03,27.05,25.07,24.08,17.011,16.018,23.031,41.038,42]dotetraconta-1(41),2(29),3(27),4,7(24),8(17),9,11,13,15,18,20,22,25,30,32,34(42),35,37,39-icosaene.

Molecular Properties

Compound NameN,N-bis(2,4-dimethylphenyl)-12,12,22,22-tetramethylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaen-9-amine;9-N,9-N,19-N,19-N-tetrakis(4-tert-butylphenyl)-12,12,22,22-tetramethylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene-9,19-diamine;6,6,24,24-tetramethyldecacyclo[28.6.2.02,25.03,23.05,21.07,20.08,13.014,19.027,37.034,38]octatriaconta-1(37),2(25),3(23),4,7(20),8,10,12,14,16,18,21,26,28,30(38),31,33,35-octadecaene;6,6,20,20-tetramethylnonacyclo[24.6.2.02,21.03,19.05,17.07,16.010,15.023,33.030,34]tetratriaconta-1(33),2(21),3,5(17),7(16),8,10,12,14,18,22,24,26(34),27,29,31-hexadecaene;6,6,28,28-tetramethylundecacyclo[32.6.2.02,29.03,27.05,25.07,24.08,17.011,16.018,23.031,41.038,42]dotetraconta-1(41),2(29),3(27),4,7(24),8(17),9,11,13,15,18,20,22,25,30,32,34(42),35,37,39-icosaene
PubChem CID160987460
Molecular FormulaC238H205N3
Molecular Weight3107.28 g/mol
Exact Mass3104.61
IUPAC NameN,N-bis(2,4-dimethylphenyl)-12,12,22,22-tetramethylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaen-9-amine;9-N,9-N,19-N,19-N-tetrakis(4-tert-butylphenyl)-12,12,22,22-tetramethylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene-9,19-diamine;6,6,24,24-tetramethyldecacyclo[28.6.2.02,25.03,23.05,21.07,20.08,13.014,19.027,37.034,38]octatriaconta-1(37),2(25),3(23),4,7(20),8,10,12,14,16,18,21,26,28,30(38),31,33,35-octadecaene;6,6,20,20-tetramethylnonacyclo[24.6.2.02,21.03,19.05,17.07,16.010,15.023,33.030,34]tetratriaconta-1(33),2(21),3,5(17),7(16),8,10,12,14,18,22,24,26(34),27,29,31-hexadecaene;6,6,28,28-tetramethylundecacyclo[32.6.2.02,29.03,27.05,25.07,24.08,17.011,16.018,23.031,41.038,42]dotetraconta-1(41),2(29),3(27),4,7(24),8(17),9,11,13,15,18,20,22,25,30,32,34(42),35,37,39-icosaene
SMILESCC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)C(C)(C)c2cc4c(cc2-3)C(C)(C)c2cc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)c3ccccc3c2-4)cc1.CC1(C)c2cc3c(cc2-c2c1cc1ccc4cccc5ccc2c1c45)C(C)(C)c1c-3c2ccccc2c2c1ccc1ccccc12.CC1(C)c2cc3c(cc2-c2c1cc1ccc4cccc5ccc2c1c45)C(C)(C)c1c-3c2ccccc2c2ccccc12.CC1(C)c2cc3c(cc2-c2c1ccc1ccccc21)C(C)(C)c1cc2ccc4cccc5ccc(c1-3)c2c45.Cc1ccc(N(c2ccc(C)cc2C)c2cc3c(c4ccccc24)-c2cc4c(cc2C3(C)C)-c2ccccc2C4(C)C)c(C)c1
InChIInChI=1S/C68H74N2.C46H32.C44H41N.C42H30.C38H28/c1-63(2,3)43-21-29-47(30-22-43)69(48-31-23-44(24-32-48)64(4,5)6)51-37-38-52-55-40-59-56(41-58(55)67(13,14)57(52)39-51)62-54-20-18-17-19-53(54)61(42-60(62)68(59,15)16)70(49-33-25-45(26-34-49)65(7,8)9)50-35-27-46(28-36-50)66(10,11)12;1-45(2)36-24-35-37(23-34(36)42-32-20-19-27-12-9-11-26-16-17-28(22-38(42)45)40(32)39(26)27)46(3,4)44-33-21-18-25-10-5-6-13-29(25)41(33)30-14-7-8-15-31(30)43(35)44;1-26-17-19-39(28(3)21-26)45(40-20-18-27(2)22-29(40)4)41-25-38-42(32-15-10-9-14-31(32)41)34-24-36-33(23-37(34)44(38,7)8)30-13-11-12-16-35(30)43(36,5)6;1-41(2)33-22-32-34(42(3,4)40-29-15-8-6-13-27(29)26-12-5-7-14-28(26)39(32)40)21-31(33)38-30-19-18-24-11-9-10-23-16-17-25(20-35(38)41)37(30)36(23)24;1-37(2)29-17-15-21-8-5-6-11-25(21)35(29)27-19-31-28(20-30(27)37)36-26-16-14-23-10-7-9-22-12-13-24(34(26)33(22)23)18-32(36)38(31,3)4/h17-42H,1-16H3;5-24H,1-4H3;9-25H,1-8H3;5-22H,1-4H3;5-20H,1-4H3
InChIKeyTUDYKDLGEDSVBD-UHFFFAOYSA-N
XLogP66.25
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms241
Complexity

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5003107.28
LogP ≤ 566.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze N,N-bis(2,4-dimethylphenyl)-12,12,22,22-tetramethylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaen-9-amine;9-N,9-N,19-N,19-N-tetrakis(4-tert-butylphenyl)-12,12,22,22-tetramethylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene-9,19-diamine;6,6,24,24-tetramethyldecacyclo[28.6.2.02,25.03,23.05,21.07,20.08,13.014,19.027,37.034,38]octatriaconta-1(37),2(25),3(23),4,7(20),8,10,12,14,16,18,21,26,28,30(38),31,33,35-octadecaene;6,6,20,20-tetramethylnonacyclo[24.6.2.02,21.03,19.05,17.07,16.010,15.023,33.030,34]tetratriaconta-1(33),2(21),3,5(17),7(16),8,10,12,14,18,22,24,26(34),27,29,31-hexadecaene;6,6,28,28-tetramethylundecacyclo[32.6.2.02,29.03,27.05,25.07,24.08,17.011,16.018,23.031,41.038,42]dotetraconta-1(41),2(29),3(27),4,7(24),8(17),9,11,13,15,18,20,22,25,30,32,34(42),35,37,39-icosaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N-bis(2,4-dimethylphenyl)-12,12,22,22-tetramethylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaen-9-amine;9-N,9-N,19-N,19-N-tetrakis(4-tert-butylphenyl)-12,12,22,22-tetramethylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene-9,19-diamine;6,6,24,24-tetramethyldecacyclo[28.6.2.02,25.03,23.05,21.07,20.08,13.014,19.027,37.034,38]octatriaconta-1(37),2(25),3(23),4,7(20),8,10,12,14,16,18,21,26,28,30(38),31,33,35-octadecaene;6,6,20,20-tetramethylnonacyclo[24.6.2.02,21.03,19.05,17.07,16.010,15.023,33.030,34]tetratriaconta-1(33),2(21),3,5(17),7(16),8,10,12,14,18,22,24,26(34),27,29,31-hexadecaene;6,6,28,28-tetramethylundecacyclo[32.6.2.02,29.03,27.05,25.07,24.08,17.011,16.018,23.031,41.038,42]dotetraconta-1(41),2(29),3(27),4,7(24),8(17),9,11,13,15,18,20,22,25,30,32,34(42),35,37,39-icosaene?
The IUPAC name of N,N-bis(2,4-dimethylphenyl)-12,12,22,22-tetramethylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaen-9-amine;9-N,9-N,19-N,19-N-tetrakis(4-tert-butylphenyl)-12,12,22,22-tetramethylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene-9,19-diamine;6,6,24,24-tetramethyldecacyclo[28.6.2.02,25.03,23.05,21.07,20.08,13.014,19.027,37.034,38]octatriaconta-1(37),2(25),3(23),4,7(20),8,10,12,14,16,18,21,26,28,30(38),31,33,35-octadecaene;6,6,20,20-tetramethylnonacyclo[24.6.2.02,21.03,19.05,17.07,16.010,15.023,33.030,34]tetratriaconta-1(33),2(21),3,5(17),7(16),8,10,12,14,18,22,24,26(34),27,29,31-hexadecaene;6,6,28,28-tetramethylundecacyclo[32.6.2.02,29.03,27.05,25.07,24.08,17.011,16.018,23.031,41.038,42]dotetraconta-1(41),2(29),3(27),4,7(24),8(17),9,11,13,15,18,20,22,25,30,32,34(42),35,37,39-icosaene (CID 160987460) is N,N-bis(2,4-dimethylphenyl)-12,12,22,22-tetramethylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaen-9-amine;9-N,9-N,19-N,19-N-tetrakis(4-tert-butylphenyl)-12,12,22,22-tetramethylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene-9,19-diamine;6,6,24,24-tetramethyldecacyclo[28.6.2.02,25.03,23.05,21.07,20.08,13.014,19.027,37.034,38]octatriaconta-1(37),2(25),3(23),4,7(20),8,10,12,14,16,18,21,26,28,30(38),31,33,35-octadecaene;6,6,20,20-tetramethylnonacyclo[24.6.2.02,21.03,19.05,17.07,16.010,15.023,33.030,34]tetratriaconta-1(33),2(21),3,5(17),7(16),8,10,12,14,18,22,24,26(34),27,29,31-hexadecaene;6,6,28,28-tetramethylundecacyclo[32.6.2.02,29.03,27.05,25.07,24.08,17.011,16.018,23.031,41.038,42]dotetraconta-1(41),2(29),3(27),4,7(24),8(17),9,11,13,15,18,20,22,25,30,32,34(42),35,37,39-icosaene.
What is the SMILES notation for N,N-bis(2,4-dimethylphenyl)-12,12,22,22-tetramethylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaen-9-amine;9-N,9-N,19-N,19-N-tetrakis(4-tert-butylphenyl)-12,12,22,22-tetramethylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene-9,19-diamine;6,6,24,24-tetramethyldecacyclo[28.6.2.02,25.03,23.05,21.07,20.08,13.014,19.027,37.034,38]octatriaconta-1(37),2(25),3(23),4,7(20),8,10,12,14,16,18,21,26,28,30(38),31,33,35-octadecaene;6,6,20,20-tetramethylnonacyclo[24.6.2.02,21.03,19.05,17.07,16.010,15.023,33.030,34]tetratriaconta-1(33),2(21),3,5(17),7(16),8,10,12,14,18,22,24,26(34),27,29,31-hexadecaene;6,6,28,28-tetramethylundecacyclo[32.6.2.02,29.03,27.05,25.07,24.08,17.011,16.018,23.031,41.038,42]dotetraconta-1(41),2(29),3(27),4,7(24),8(17),9,11,13,15,18,20,22,25,30,32,34(42),35,37,39-icosaene?
The canonical SMILES for N,N-bis(2,4-dimethylphenyl)-12,12,22,22-tetramethylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaen-9-amine;9-N,9-N,19-N,19-N-tetrakis(4-tert-butylphenyl)-12,12,22,22-tetramethylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene-9,19-diamine;6,6,24,24-tetramethyldecacyclo[28.6.2.02,25.03,23.05,21.07,20.08,13.014,19.027,37.034,38]octatriaconta-1(37),2(25),3(23),4,7(20),8,10,12,14,16,18,21,26,28,30(38),31,33,35-octadecaene;6,6,20,20-tetramethylnonacyclo[24.6.2.02,21.03,19.05,17.07,16.010,15.023,33.030,34]tetratriaconta-1(33),2(21),3,5(17),7(16),8,10,12,14,18,22,24,26(34),27,29,31-hexadecaene;6,6,28,28-tetramethylundecacyclo[32.6.2.02,29.03,27.05,25.07,24.08,17.011,16.018,23.031,41.038,42]dotetraconta-1(41),2(29),3(27),4,7(24),8(17),9,11,13,15,18,20,22,25,30,32,34(42),35,37,39-icosaene is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)C(C)(C)c2cc4c(cc2-3)C(C)(C)c2cc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)c3ccccc3c2-4)cc1.CC1(C)c2cc3c(cc2-c2c1cc1ccc4cccc5ccc2c1c45)C(C)(C)c1c-3c2ccccc2c2c1ccc1ccccc12.CC1(C)c2cc3c(cc2-c2c1cc1ccc4cccc5ccc2c1c45)C(C)(C)c1c-3c2ccccc2c2ccccc12.CC1(C)c2cc3c(cc2-c2c1ccc1ccccc21)C(C)(C)c1cc2ccc4cccc5ccc(c1-3)c2c45.Cc1ccc(N(c2ccc(C)cc2C)c2cc3c(c4ccccc24)-c2cc4c(cc2C3(C)C)-c2ccccc2C4(C)C)c(C)c1.
What is the InChIKey of N,N-bis(2,4-dimethylphenyl)-12,12,22,22-tetramethylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaen-9-amine;9-N,9-N,19-N,19-N-tetrakis(4-tert-butylphenyl)-12,12,22,22-tetramethylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene-9,19-diamine;6,6,24,24-tetramethyldecacyclo[28.6.2.02,25.03,23.05,21.07,20.08,13.014,19.027,37.034,38]octatriaconta-1(37),2(25),3(23),4,7(20),8,10,12,14,16,18,21,26,28,30(38),31,33,35-octadecaene;6,6,20,20-tetramethylnonacyclo[24.6.2.02,21.03,19.05,17.07,16.010,15.023,33.030,34]tetratriaconta-1(33),2(21),3,5(17),7(16),8,10,12,14,18,22,24,26(34),27,29,31-hexadecaene;6,6,28,28-tetramethylundecacyclo[32.6.2.02,29.03,27.05,25.07,24.08,17.011,16.018,23.031,41.038,42]dotetraconta-1(41),2(29),3(27),4,7(24),8(17),9,11,13,15,18,20,22,25,30,32,34(42),35,37,39-icosaene?
The InChIKey is TUDYKDLGEDSVBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H74N2.C46H32.C44H41N.C42H30.C38H28/c1-63(2,3)43-21-29-47(30-22-43)69(48-31-23-44(24-32-48)64(4,5)6)51-37-38-52-55-40-59-56(41-58(55)67(13,14)57(52)39-51)62-54-20-18-17-19-53(54)61(42-60(62)68(59,15)16)70(49-33-25-45(26-34-49)65(7,8)9)50-35-27-46(28-36-50)66(10,11)12;1-45(2)36-24-35-37(23-34(36)42-32-20-19-27-12-9-11-26-16-17-28(22-38(42)45)40(32)39(26)27)46(3,4)44-33-21-18-25-10-5-6-13-29(25)41(33)30-14-7-8-15-31(30)43(35)44;1-26-17-19-39(28(3)21-26)45(40-20-18-27(2)22-29(40)4)41-25-38-42(32-15-10-9-14-31(32)41)34-24-36-33(23-37(34)44(38,7)8)30-13-11-12-16-35(30)43(36,5)6;1-41(2)33-22-32-34(42(3,4)40-29-15-8-6-13-27(29)26-12-5-7-14-28(26)39(32)40)21-31(33)38-30-19-18-24-11-9-10-23-16-17-25(20-35(38)41)37(30)36(23)24;1-37(2)29-17-15-21-8-5-6-11-25(21)35(29)27-19-31-28(20-30(27)37)36-26-16-14-23-10-7-9-22-12-13-24(34(26)33(22)23)18-32(36)38(31,3)4/h17-42H,1-16H3;5-24H,1-4H3;9-25H,1-8H3;5-22H,1-4H3;5-20H,1-4H3.
What are the key properties of N,N-bis(2,4-dimethylphenyl)-12,12,22,22-tetramethylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaen-9-amine;9-N,9-N,19-N,19-N-tetrakis(4-tert-butylphenyl)-12,12,22,22-tetramethylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene-9,19-diamine;6,6,24,24-tetramethyldecacyclo[28.6.2.02,25.03,23.05,21.07,20.08,13.014,19.027,37.034,38]octatriaconta-1(37),2(25),3(23),4,7(20),8,10,12,14,16,18,21,26,28,30(38),31,33,35-octadecaene;6,6,20,20-tetramethylnonacyclo[24.6.2.02,21.03,19.05,17.07,16.010,15.023,33.030,34]tetratriaconta-1(33),2(21),3,5(17),7(16),8,10,12,14,18,22,24,26(34),27,29,31-hexadecaene;6,6,28,28-tetramethylundecacyclo[32.6.2.02,29.03,27.05,25.07,24.08,17.011,16.018,23.031,41.038,42]dotetraconta-1(41),2(29),3(27),4,7(24),8(17),9,11,13,15,18,20,22,25,30,32,34(42),35,37,39-icosaene?
N,N-bis(2,4-dimethylphenyl)-12,12,22,22-tetramethylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaen-9-amine;9-N,9-N,19-N,19-N-tetrakis(4-tert-butylphenyl)-12,12,22,22-tetramethylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene-9,19-diamine;6,6,24,24-tetramethyldecacyclo[28.6.2.02,25.03,23.05,21.07,20.08,13.014,19.027,37.034,38]octatriaconta-1(37),2(25),3(23),4,7(20),8,10,12,14,16,18,21,26,28,30(38),31,33,35-octadecaene;6,6,20,20-tetramethylnonacyclo[24.6.2.02,21.03,19.05,17.07,16.010,15.023,33.030,34]tetratriaconta-1(33),2(21),3,5(17),7(16),8,10,12,14,18,22,24,26(34),27,29,31-hexadecaene;6,6,28,28-tetramethylundecacyclo[32.6.2.02,29.03,27.05,25.07,24.08,17.011,16.018,23.031,41.038,42]dotetraconta-1(41),2(29),3(27),4,7(24),8(17),9,11,13,15,18,20,22,25,30,32,34(42),35,37,39-icosaene has a molecular weight of 3107.28 g/mol, XLogP of 66.25, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(2,4-dimethylphenyl)-12,12,22,22-tetramethylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaen-9-amine;9-N,9-N,19-N,19-N-tetrakis(4-tert-butylphenyl)-12,12,22,22-tetramethylhexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16(21),17,19,23-undecaene-9,19-diamine;6,6,24,24-tetramethyldecacyclo[28.6.2.02,25.03,23.05,21.07,20.08,13.014,19.027,37.034,38]octatriaconta-1(37),2(25),3(23),4,7(20),8,10,12,14,16,18,21,26,28,30(38),31,33,35-octadecaene;6,6,20,20-tetramethylnonacyclo[24.6.2.02,21.03,19.05,17.07,16.010,15.023,33.030,34]tetratriaconta-1(33),2(21),3,5(17),7(16),8,10,12,14,18,22,24,26(34),27,29,31-hexadecaene;6,6,28,28-tetramethylundecacyclo[32.6.2.02,29.03,27.05,25.07,24.08,17.011,16.018,23.031,41.038,42]dotetraconta-1(41),2(29),3(27),4,7(24),8(17),9,11,13,15,18,20,22,25,30,32,34(42),35,37,39-icosaene is sourced from PubChem (CID 160987460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).