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;4-(N-[9-(4-cyano-N-(2,4-dimethylphenyl)anilino)-12,12,22,22-tetramethyl-19-hexacyclo[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-undecaenyl]-2,4-dimethylanilino)benzonitrile;9-N,9-N,19-N,19-N-tetrakis(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(21),17,19,23-undecaene-9,19-diamine;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

C208H179N7 — CID 160875943

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;4-(N-[9-(4-cyano-N-(2,4-dimethylphenyl)anilino)-12,12,22,22-tetramethyl-19-hexacyclo[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-undecaenyl]-2,4-dimethylanilino)benzonitrile;9-N,9-N,19-N,19-N-tetrakis(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(21),17,19,23-undecaene-9,19-diamine;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;4-(N-[9-(4-cyano-N-(2,4-dimethylphenyl)anilino)-12,12,22,22-tetramethyl-19-hexacyclo[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-undecaenyl]-2,4-dimethylanilino)benzonitrile;9-N,9-N,19-N,19-N-tetrakis(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(21),17,19,23-undecaene-9,19-diamine;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 160875943) has the molecular formula C208H179N7 and a molecular weight of 2776.77 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;4-(N-[9-(4-cyano-N-(2,4-dimethylphenyl)anilino)-12,12,22,22-tetramethyl-19-hexacyclo[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-undecaenyl]-2,4-dimethylanilino)benzonitrile;9-N,9-N,19-N,19-N-tetrakis(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(21),17,19,23-undecaene-9,19-diamine;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 Name: 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;4-(N-[9-(4-cyano-N-(2,4-dimethylphenyl)anilino)-12,12,22,22-tetramethyl-19-hexacyclo[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-undecaenyl]-2,4-dimethylanilino)benzonitrile;9-N,9-N,19-N,19-N-tetrakis(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(21),17,19,23-undecaene-9,19-diamine;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: 160875943
• Molecular Formula: C208H179N7
• Molecular Weight: 2776.77 g/mol
• Exact Mass: 2774.42
• IUPAC Name: 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;4-(N-[9-(4-cyano-N-(2,4-dimethylphenyl)anilino)-12,12,22,22-tetramethyl-19-hexacyclo[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-undecaenyl]-2,4-dimethylanilino)benzonitrile;9-N,9-N,19-N,19-N-tetrakis(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(21),17,19,23-undecaene-9,19-diamine;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
• SMILES: CC1(C)c2cc3c(cc2-c2c1cc1ccc4cccc5ccc2c1c45)C(C)(C)c1c-3c2ccccc2c2c1ccc1ccccc12.Cc1ccc(N(c2ccc(C#N)cc2)c2ccc3c(c2)C(C)(C)c2cc4c(cc2-3)C(C)(C)c2cc(N(c3ccc(C#N)cc3)c3ccc(C)cc3C)c3ccccc3c2-4)c(C)c1.Cc1ccc(N(c2ccc(C)cc2C)c2cc3c(c4ccccc24)-c2cc4c(cc2C3(C)C)-c2ccccc2C4(C)C)c(C)c1.Cc1ccc(N(c2ccc3c(c2)C(C)(C)c2cc4c(cc2-3)C(C)(C)c2cc(N(c3ccc(C)cc3C)c3ccc(C)cc3C)c3ccccc3c2-4)c2ccc(C)cc2C)c(C)c1
• InChI: InChI=1S/C60H58N2.C58H48N4.C46H32.C44H41N/c1-35-17-23-53(39(5)27-35)61(54-24-18-36(2)28-40(54)6)43-21-22-44-47-32-51-48(33-50(47)59(9,10)49(44)31-43)58-46-16-14-13-15-45(46)57(34-52(58)60(51,11)12)62(55-25-19-37(3)29-41(55)7)56-26-20-38(4)30-42(56)8;1-35-13-25-53(37(3)27-35)61(41-19-15-39(33-59)16-20-41)43-23-24-44-47-30-51-48(31-50(47)57(5,6)49(44)29-43)56-46-12-10-9-11-45(46)55(32-52(56)58(51,7)8)62(42-21-17-40(34-60)18-22-42)54-26-14-36(2)28-38(54)4;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/h13-34H,1-12H3;9-32H,1-8H3;5-24H,1-4H3;9-25H,1-8H3
• InChIKey: SMJVHQXJUZIOJZ-UHFFFAOYSA-N
• XLogP: 57.04
• TPSA: 63.78 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 215
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2776.77
LogP ≤ 5	57.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

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;4-(N-[9-(4-cyano-N-(2,4-dimethylphenyl)anilino)-12,12,22,22-tetramethyl-19-hexacyclo[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-undecaenyl]-2,4-dimethylanilino)benzonitrile;9-N,9-N,19-N,19-N-tetrakis(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(21),17,19,23-undecaene-9,19-diamine;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;4-(N-[9-(4-cyano-N-(2,4-dimethylphenyl)anilino)-12,12,22,22-tetramethyl-19-hexacyclo[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-undecaenyl]-2,4-dimethylanilino)benzonitrile;9-N,9-N,19-N,19-N-tetrakis(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(21),17,19,23-undecaene-9,19-diamine;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 160875943) 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;4-(N-[9-(4-cyano-N-(2,4-dimethylphenyl)anilino)-12,12,22,22-tetramethyl-19-hexacyclo[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-undecaenyl]-2,4-dimethylanilino)benzonitrile;9-N,9-N,19-N,19-N-tetrakis(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(21),17,19,23-undecaene-9,19-diamine;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;4-(N-[9-(4-cyano-N-(2,4-dimethylphenyl)anilino)-12,12,22,22-tetramethyl-19-hexacyclo[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-undecaenyl]-2,4-dimethylanilino)benzonitrile;9-N,9-N,19-N,19-N-tetrakis(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(21),17,19,23-undecaene-9,19-diamine;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;4-(N-[9-(4-cyano-N-(2,4-dimethylphenyl)anilino)-12,12,22,22-tetramethyl-19-hexacyclo[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-undecaenyl]-2,4-dimethylanilino)benzonitrile;9-N,9-N,19-N,19-N-tetrakis(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(21),17,19,23-undecaene-9,19-diamine;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 CC1(C)c2cc3c(cc2-c2c1cc1ccc4cccc5ccc2c1c45)C(C)(C)c1c-3c2ccccc2c2c1ccc1ccccc12.Cc1ccc(N(c2ccc(C#N)cc2)c2ccc3c(c2)C(C)(C)c2cc4c(cc2-3)C(C)(C)c2cc(N(c3ccc(C#N)cc3)c3ccc(C)cc3C)c3ccccc3c2-4)c(C)c1.Cc1ccc(N(c2ccc(C)cc2C)c2cc3c(c4ccccc24)-c2cc4c(cc2C3(C)C)-c2ccccc2C4(C)C)c(C)c1.Cc1ccc(N(c2ccc3c(c2)C(C)(C)c2cc4c(cc2-3)C(C)(C)c2cc(N(c3ccc(C)cc3C)c3ccc(C)cc3C)c3ccccc3c2-4)c2ccc(C)cc2C)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;4-(N-[9-(4-cyano-N-(2,4-dimethylphenyl)anilino)-12,12,22,22-tetramethyl-19-hexacyclo[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-undecaenyl]-2,4-dimethylanilino)benzonitrile;9-N,9-N,19-N,19-N-tetrakis(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(21),17,19,23-undecaene-9,19-diamine;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 SMJVHQXJUZIOJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H58N2.C58H48N4.C46H32.C44H41N/c1-35-17-23-53(39(5)27-35)61(54-24-18-36(2)28-40(54)6)43-21-22-44-47-32-51-48(33-50(47)59(9,10)49(44)31-43)58-46-16-14-13-15-45(46)57(34-52(58)60(51,11)12)62(55-25-19-37(3)29-41(55)7)56-26-20-38(4)30-42(56)8;1-35-13-25-53(37(3)27-35)61(41-19-15-39(33-59)16-20-41)43-23-24-44-47-30-51-48(31-50(47)57(5,6)49(44)29-43)56-46-12-10-9-11-45(46)55(32-52(56)58(51,7)8)62(42-21-17-40(34-60)18-22-42)54-26-14-36(2)28-38(54)4;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/h13-34H,1-12H3;9-32H,1-8H3;5-24H,1-4H3;9-25H,1-8H3.

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;4-(N-[9-(4-cyano-N-(2,4-dimethylphenyl)anilino)-12,12,22,22-tetramethyl-19-hexacyclo[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-undecaenyl]-2,4-dimethylanilino)benzonitrile;9-N,9-N,19-N,19-N-tetrakis(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(21),17,19,23-undecaene-9,19-diamine;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;4-(N-[9-(4-cyano-N-(2,4-dimethylphenyl)anilino)-12,12,22,22-tetramethyl-19-hexacyclo[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-undecaenyl]-2,4-dimethylanilino)benzonitrile;9-N,9-N,19-N,19-N-tetrakis(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(21),17,19,23-undecaene-9,19-diamine;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 2776.77 g/mol, XLogP of 57.04, 15 rotatable bonds, 0 hydrogen bond donors, and 7 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;4-(N-[9-(4-cyano-N-(2,4-dimethylphenyl)anilino)-12,12,22,22-tetramethyl-19-hexacyclo[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-undecaenyl]-2,4-dimethylanilino)benzonitrile;9-N,9-N,19-N,19-N-tetrakis(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(21),17,19,23-undecaene-9,19-diamine;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 160875943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).