3,12,21,30-tetramethyl-14,32-bis(2-phenylphenyl)-14,32-diazadecacyclo[17.17.2.24,7.222,25.12,15.120,33.08,13.016,37.026,31.034,38]tetratetraconta-1(37),2(42),4(44),5,7(43),8,10,12,15,17,19(38),20(39),22,24,26,28,30,33,35,40-icosaene

C70H52N2 — CID 146507683

About 3,12,21,30-tetramethyl-14,32-bis(2-phenylphenyl)-14,32-diazadecacyclo[17.17.2.24,7.222,25.12,15.120,33.08,13.016,37.026,31.034,38]tetratetraconta-1(37),2(42),4(44),5,7(43),8,10,12,15,17,19(38),20(39),22,24,26,28,30,33,35,40-icosaene

3,12,21,30-tetramethyl-14,32-bis(2-phenylphenyl)-14,32-diazadecacyclo[17.17.2.24,7.222,25.12,15.120,33.08,13.016,37.026,31.034,38]tetratetraconta-1(37),2(42),4(44),5,7(43),8,10,12,15,17,19(38),20(39),22,24,26,28,30,33,35,40-icosaene (PubChem CID 146507683) has the molecular formula C70H52N2 and a molecular weight of 921.20 g/mol. Its IUPAC name is 3,12,21,30-tetramethyl-14,32-bis(2-phenylphenyl)-14,32-diazadecacyclo[17.17.2.24,7.222,25.12,15.120,33.08,13.016,37.026,31.034,38]tetratetraconta-1(37),2(42),4(44),5,7(43),8,10,12,15,17,19(38),20(39),22,24,26,28,30,33,35,40-icosaene.

Molecular Properties

• Compound Name: 3,12,21,30-tetramethyl-14,32-bis(2-phenylphenyl)-14,32-diazadecacyclo[17.17.2.24,7.222,25.12,15.120,33.08,13.016,37.026,31.034,38]tetratetraconta-1(37),2(42),4(44),5,7(43),8,10,12,15,17,19(38),20(39),22,24,26,28,30,33,35,40-icosaene
• PubChem CID: 146507683
• Molecular Formula: C70H52N2
• Molecular Weight: 921.20 g/mol
• Exact Mass: 920.41
• IUPAC Name: 3,12,21,30-tetramethyl-14,32-bis(2-phenylphenyl)-14,32-diazadecacyclo[17.17.2.24,7.222,25.12,15.120,33.08,13.016,37.026,31.034,38]tetratetraconta-1(37),2(42),4(44),5,7(43),8,10,12,15,17,19(38),20(39),22,24,26,28,30,33,35,40-icosaene
• SMILES: Cc1cccc2c1N(c1ccccc1-c1ccccc1)c1cc(c3ccc4c5cc(c6ccc1c3c64)C(C)c1ccc(cc1)-c1cccc(C)c1N5c1ccccc1-c1ccccc1)C(C)c1ccc-2cc1
• InChI: InChI=1S/C70H52N2/c1-43-17-15-25-55-51-33-29-47(30-34-51)45(3)61-41-65(71(69(43)55)63-27-13-11-23-53(63)49-19-7-5-8-20-49)59-39-37-58-62-42-66(60-40-38-57(61)67(59)68(58)60)72(64-28-14-12-24-54(64)50-21-9-6-10-22-50)70-44(2)18-16-26-56(70)52-35-31-48(32-36-52)46(62)4/h5-42,45-46H,1-4H3
• InChIKey: YYVNURMMQAJQTC-UHFFFAOYSA-N
• XLogP: 19.74
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	921.20
LogP ≤ 5	19.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,12,21,30-tetramethyl-14,32-bis(2-phenylphenyl)-14,32-diazadecacyclo[17.17.2.24,7.222,25.12,15.120,33.08,13.016,37.026,31.034,38]tetratetraconta-1(37),2(42),4(44),5,7(43),8,10,12,15,17,19(38),20(39),22,24,26,28,30,33,35,40-icosaene?

The IUPAC name of 3,12,21,30-tetramethyl-14,32-bis(2-phenylphenyl)-14,32-diazadecacyclo[17.17.2.24,7.222,25.12,15.120,33.08,13.016,37.026,31.034,38]tetratetraconta-1(37),2(42),4(44),5,7(43),8,10,12,15,17,19(38),20(39),22,24,26,28,30,33,35,40-icosaene (CID 146507683) is 3,12,21,30-tetramethyl-14,32-bis(2-phenylphenyl)-14,32-diazadecacyclo[17.17.2.24,7.222,25.12,15.120,33.08,13.016,37.026,31.034,38]tetratetraconta-1(37),2(42),4(44),5,7(43),8,10,12,15,17,19(38),20(39),22,24,26,28,30,33,35,40-icosaene.

What is the SMILES notation for 3,12,21,30-tetramethyl-14,32-bis(2-phenylphenyl)-14,32-diazadecacyclo[17.17.2.24,7.222,25.12,15.120,33.08,13.016,37.026,31.034,38]tetratetraconta-1(37),2(42),4(44),5,7(43),8,10,12,15,17,19(38),20(39),22,24,26,28,30,33,35,40-icosaene?

The canonical SMILES for 3,12,21,30-tetramethyl-14,32-bis(2-phenylphenyl)-14,32-diazadecacyclo[17.17.2.24,7.222,25.12,15.120,33.08,13.016,37.026,31.034,38]tetratetraconta-1(37),2(42),4(44),5,7(43),8,10,12,15,17,19(38),20(39),22,24,26,28,30,33,35,40-icosaene is Cc1cccc2c1N(c1ccccc1-c1ccccc1)c1cc(c3ccc4c5cc(c6ccc1c3c64)C(C)c1ccc(cc1)-c1cccc(C)c1N5c1ccccc1-c1ccccc1)C(C)c1ccc-2cc1.

What is the InChIKey of 3,12,21,30-tetramethyl-14,32-bis(2-phenylphenyl)-14,32-diazadecacyclo[17.17.2.24,7.222,25.12,15.120,33.08,13.016,37.026,31.034,38]tetratetraconta-1(37),2(42),4(44),5,7(43),8,10,12,15,17,19(38),20(39),22,24,26,28,30,33,35,40-icosaene?

The InChIKey is YYVNURMMQAJQTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H52N2/c1-43-17-15-25-55-51-33-29-47(30-34-51)45(3)61-41-65(71(69(43)55)63-27-13-11-23-53(63)49-19-7-5-8-20-49)59-39-37-58-62-42-66(60-40-38-57(61)67(59)68(58)60)72(64-28-14-12-24-54(64)50-21-9-6-10-22-50)70-44(2)18-16-26-56(70)52-35-31-48(32-36-52)46(62)4/h5-42,45-46H,1-4H3.

What are the key properties of 3,12,21,30-tetramethyl-14,32-bis(2-phenylphenyl)-14,32-diazadecacyclo[17.17.2.24,7.222,25.12,15.120,33.08,13.016,37.026,31.034,38]tetratetraconta-1(37),2(42),4(44),5,7(43),8,10,12,15,17,19(38),20(39),22,24,26,28,30,33,35,40-icosaene?

3,12,21,30-tetramethyl-14,32-bis(2-phenylphenyl)-14,32-diazadecacyclo[17.17.2.24,7.222,25.12,15.120,33.08,13.016,37.026,31.034,38]tetratetraconta-1(37),2(42),4(44),5,7(43),8,10,12,15,17,19(38),20(39),22,24,26,28,30,33,35,40-icosaene has a molecular weight of 921.20 g/mol, XLogP of 19.74, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3,12,21,30-tetramethyl-14,32-bis(2-phenylphenyl)-14,32-diazadecacyclo[17.17.2.24,7.222,25.12,15.120,33.08,13.016,37.026,31.034,38]tetratetraconta-1(37),2(42),4(44),5,7(43),8,10,12,15,17,19(38),20(39),22,24,26,28,30,33,35,40-icosaene is sourced from PubChem (CID 146507683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).