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;2,4-diphenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine;3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene-4,5,10,11,16,17-hexacarbonitrile;molecular hydrogen;2-N,2-N,2-N',2-N',7-N,7-N,7-N',7-N'-octakis(4-methylphenyl)-9,9'-spirobi[fluorene]-2,2',7,7'-tetramine;4-(10-phenylanthracen-9-yl)benzo[a]anthracene

C221H160N20 — CID 158067402

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;2,4-diphenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine;3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene-4,5,10,11,16,17-hexacarbonitrile;molecular hydrogen;2-N,2-N,2-N',2-N',7-N,7-N,7-N',7-N'-octakis(4-methylphenyl)-9,9'-spirobi[fluorene]-2,2',7,7'-tetramine;4-(10-phenylanthracen-9-yl)benzo[a]anthracene

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;2,4-diphenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine;3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene-4,5,10,11,16,17-hexacarbonitrile;molecular hydrogen;2-N,2-N,2-N',2-N',7-N,7-N,7-N',7-N'-octakis(4-methylphenyl)-9,9'-spirobi[fluorene]-2,2',7,7'-tetramine;4-(10-phenylanthracen-9-yl)benzo[a]anthracene (PubChem CID 158067402) has the molecular formula C221H160N20 and a molecular weight of 3095.85 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;2,4-diphenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine;3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene-4,5,10,11,16,17-hexacarbonitrile;molecular hydrogen;2-N,2-N,2-N',2-N',7-N,7-N,7-N',7-N'-octakis(4-methylphenyl)-9,9'-spirobi[fluorene]-2,2',7,7'-tetramine;4-(10-phenylanthracen-9-yl)benzo[a]anthracene.

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;2,4-diphenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine;3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene-4,5,10,11,16,17-hexacarbonitrile;molecular hydrogen;2-N,2-N,2-N',2-N',7-N,7-N,7-N',7-N'-octakis(4-methylphenyl)-9,9'-spirobi[fluorene]-2,2',7,7'-tetramine;4-(10-phenylanthracen-9-yl)benzo[a]anthracene
• PubChem CID: 158067402
• Molecular Formula: C221H160N20
• Molecular Weight: 3095.85 g/mol
• Exact Mass: 3093.31
• 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;2,4-diphenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine;3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene-4,5,10,11,16,17-hexacarbonitrile;molecular hydrogen;2-N,2-N,2-N',2-N',7-N,7-N,7-N',7-N'-octakis(4-methylphenyl)-9,9'-spirobi[fluorene]-2,2',7,7'-tetramine;4-(10-phenylanthracen-9-yl)benzo[a]anthracene
• SMILES: Cc1ccc(N(c2ccc(C)cc2)c2ccc3c(c2)C2(c4cc(N(c5ccc(C)cc5)c5ccc(C)cc5)ccc4-3)c3cc(N(c4ccc(C)cc4)c4ccc(C)cc4)ccc3-c3ccc(N(c4ccc(C)cc4)c4ccc(C)cc4)cc32)cc1.Cc1ccc(N(c2ccc(C)cc2C)c2cc3c(c4ccccc24)-c2cc4c(cc2C3(C)C)-c2ccccc2C4(C)C)c(C)c1.N#Cc1nc2c3nc(C#N)c(C#N)nc3c3nc(C#N)c(C#N)nc3c2nc1C#N.[H][H].c1ccc(-c2c3ccccc3c(-c3cccc4c3ccc3cc5ccccc5cc34)c3ccccc23)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)n2)cc1
• InChI: InChI=1S/C81H68N4.C44H41N.C40H25N3.C38H24.C18N12.H2/c1-53-9-25-61(26-10-53)82(62-27-11-54(2)12-28-62)69-41-45-73-74-46-42-70(83(63-29-13-55(3)14-30-63)64-31-15-56(4)16-32-64)50-78(74)81(77(73)49-69)79-51-71(84(65-33-17-57(5)18-34-65)66-35-19-58(6)20-36-66)43-47-75(79)76-48-44-72(52-80(76)81)85(67-37-21-59(7)22-38-67)68-39-23-60(8)24-40-68;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;1-3-13-26(14-4-1)37-41-38(27-15-5-2-6-16-27)43-39(42-37)28-23-24-32-31-19-9-12-22-35(31)40(36(32)25-28)33-20-10-7-17-29(33)30-18-8-11-21-34(30)40;1-2-11-25(12-3-1)37-32-15-6-8-17-34(32)38(35-18-9-7-16-33(35)37)31-20-10-19-29-30(31)22-21-28-23-26-13-4-5-14-27(26)24-36(28)29;19-1-7-8(2-20)26-14-13(25-7)15-17(29-10(4-22)9(3-21)27-15)18-16(14)28-11(5-23)12(6-24)30-18;/h9-52H,1-8H3;9-25H,1-8H3;1-25H;1-24H;;1H
• InChIKey: FLKCCWIIFRPQKR-UHFFFAOYSA-N
• XLogP: 55.53
• TPSA: 274.95 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 20
• Heavy Atoms: 241
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3095.85
LogP ≤ 5	55.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'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;2,4-diphenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine;3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene-4,5,10,11,16,17-hexacarbonitrile;molecular hydrogen;2-N,2-N,2-N',2-N',7-N,7-N,7-N',7-N'-octakis(4-methylphenyl)-9,9'-spirobi[fluorene]-2,2',7,7'-tetramine;4-(10-phenylanthracen-9-yl)benzo[a]anthracene?

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;2,4-diphenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine;3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene-4,5,10,11,16,17-hexacarbonitrile;molecular hydrogen;2-N,2-N,2-N',2-N',7-N,7-N,7-N',7-N'-octakis(4-methylphenyl)-9,9'-spirobi[fluorene]-2,2',7,7'-tetramine;4-(10-phenylanthracen-9-yl)benzo[a]anthracene (CID 158067402) 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;2,4-diphenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine;3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene-4,5,10,11,16,17-hexacarbonitrile;molecular hydrogen;2-N,2-N,2-N',2-N',7-N,7-N,7-N',7-N'-octakis(4-methylphenyl)-9,9'-spirobi[fluorene]-2,2',7,7'-tetramine;4-(10-phenylanthracen-9-yl)benzo[a]anthracene.

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;2,4-diphenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine;3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene-4,5,10,11,16,17-hexacarbonitrile;molecular hydrogen;2-N,2-N,2-N',2-N',7-N,7-N,7-N',7-N'-octakis(4-methylphenyl)-9,9'-spirobi[fluorene]-2,2',7,7'-tetramine;4-(10-phenylanthracen-9-yl)benzo[a]anthracene?

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;2,4-diphenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine;3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene-4,5,10,11,16,17-hexacarbonitrile;molecular hydrogen;2-N,2-N,2-N',2-N',7-N,7-N,7-N',7-N'-octakis(4-methylphenyl)-9,9'-spirobi[fluorene]-2,2',7,7'-tetramine;4-(10-phenylanthracen-9-yl)benzo[a]anthracene is Cc1ccc(N(c2ccc(C)cc2)c2ccc3c(c2)C2(c4cc(N(c5ccc(C)cc5)c5ccc(C)cc5)ccc4-3)c3cc(N(c4ccc(C)cc4)c4ccc(C)cc4)ccc3-c3ccc(N(c4ccc(C)cc4)c4ccc(C)cc4)cc32)cc1.Cc1ccc(N(c2ccc(C)cc2C)c2cc3c(c4ccccc24)-c2cc4c(cc2C3(C)C)-c2ccccc2C4(C)C)c(C)c1.N#Cc1nc2c3nc(C#N)c(C#N)nc3c3nc(C#N)c(C#N)nc3c2nc1C#N.[H][H].c1ccc(-c2c3ccccc3c(-c3cccc4c3ccc3cc5ccccc5cc34)c3ccccc23)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)n2)cc1.

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;2,4-diphenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine;3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene-4,5,10,11,16,17-hexacarbonitrile;molecular hydrogen;2-N,2-N,2-N',2-N',7-N,7-N,7-N',7-N'-octakis(4-methylphenyl)-9,9'-spirobi[fluorene]-2,2',7,7'-tetramine;4-(10-phenylanthracen-9-yl)benzo[a]anthracene?

The InChIKey is FLKCCWIIFRPQKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H68N4.C44H41N.C40H25N3.C38H24.C18N12.H2/c1-53-9-25-61(26-10-53)82(62-27-11-54(2)12-28-62)69-41-45-73-74-46-42-70(83(63-29-13-55(3)14-30-63)64-31-15-56(4)16-32-64)50-78(74)81(77(73)49-69)79-51-71(84(65-33-17-57(5)18-34-65)66-35-19-58(6)20-36-66)43-47-75(79)76-48-44-72(52-80(76)81)85(67-37-21-59(7)22-38-67)68-39-23-60(8)24-40-68;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;1-3-13-26(14-4-1)37-41-38(27-15-5-2-6-16-27)43-39(42-37)28-23-24-32-31-19-9-12-22-35(31)40(36(32)25-28)33-20-10-7-17-29(33)30-18-8-11-21-34(30)40;1-2-11-25(12-3-1)37-32-15-6-8-17-34(32)38(35-18-9-7-16-33(35)37)31-20-10-19-29-30(31)22-21-28-23-26-13-4-5-14-27(26)24-36(28)29;19-1-7-8(2-20)26-14-13(25-7)15-17(29-10(4-22)9(3-21)27-15)18-16(14)28-11(5-23)12(6-24)30-18;/h9-52H,1-8H3;9-25H,1-8H3;1-25H;1-24H;;1H.

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;2,4-diphenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine;3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene-4,5,10,11,16,17-hexacarbonitrile;molecular hydrogen;2-N,2-N,2-N',2-N',7-N,7-N,7-N',7-N'-octakis(4-methylphenyl)-9,9'-spirobi[fluorene]-2,2',7,7'-tetramine;4-(10-phenylanthracen-9-yl)benzo[a]anthracene?

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;2,4-diphenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine;3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene-4,5,10,11,16,17-hexacarbonitrile;molecular hydrogen;2-N,2-N,2-N',2-N',7-N,7-N,7-N',7-N'-octakis(4-methylphenyl)-9,9'-spirobi[fluorene]-2,2',7,7'-tetramine;4-(10-phenylanthracen-9-yl)benzo[a]anthracene has a molecular weight of 3095.85 g/mol, XLogP of 55.53, 20 rotatable bonds, 0 hydrogen bond donors, and 20 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;2,4-diphenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine;3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene-4,5,10,11,16,17-hexacarbonitrile;molecular hydrogen;2-N,2-N,2-N',2-N',7-N,7-N,7-N',7-N'-octakis(4-methylphenyl)-9,9'-spirobi[fluorene]-2,2',7,7'-tetramine;4-(10-phenylanthracen-9-yl)benzo[a]anthracene is sourced from PubChem (CID 158067402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).