13,32-bis(4-tert-butylphenyl)-2,13,21,32-tetrazaundecacyclo[19.17.1.12,16.03,15.06,14.07,12.022,34.025,33.026,31.035,39.020,40]tetraconta-1(38),3(15),4,6(14),7,9,11,16(40),17,19,22(34),23,25(33),26,28,30,35(39),36-octadecaene

C56H44N4 — CID 171595199

About 13,32-bis(4-tert-butylphenyl)-2,13,21,32-tetrazaundecacyclo[19.17.1.12,16.03,15.06,14.07,12.022,34.025,33.026,31.035,39.020,40]tetraconta-1(38),3(15),4,6(14),7,9,11,16(40),17,19,22(34),23,25(33),26,28,30,35(39),36-octadecaene

13,32-bis(4-tert-butylphenyl)-2,13,21,32-tetrazaundecacyclo[19.17.1.12,16.03,15.06,14.07,12.022,34.025,33.026,31.035,39.020,40]tetraconta-1(38),3(15),4,6(14),7,9,11,16(40),17,19,22(34),23,25(33),26,28,30,35(39),36-octadecaene (PubChem CID 171595199) has the molecular formula C56H44N4 and a molecular weight of 773.00 g/mol. Its IUPAC name is 13,32-bis(4-tert-butylphenyl)-2,13,21,32-tetrazaundecacyclo[19.17.1.12,16.03,15.06,14.07,12.022,34.025,33.026,31.035,39.020,40]tetraconta-1(38),3(15),4,6(14),7,9,11,16(40),17,19,22(34),23,25(33),26,28,30,35(39),36-octadecaene.

Molecular Properties

• Compound Name: 13,32-bis(4-tert-butylphenyl)-2,13,21,32-tetrazaundecacyclo[19.17.1.12,16.03,15.06,14.07,12.022,34.025,33.026,31.035,39.020,40]tetraconta-1(38),3(15),4,6(14),7,9,11,16(40),17,19,22(34),23,25(33),26,28,30,35(39),36-octadecaene
• PubChem CID: 171595199
• Molecular Formula: C56H44N4
• Molecular Weight: 773.00 g/mol
• Exact Mass: 772.36
• IUPAC Name: 13,32-bis(4-tert-butylphenyl)-2,13,21,32-tetrazaundecacyclo[19.17.1.12,16.03,15.06,14.07,12.022,34.025,33.026,31.035,39.020,40]tetraconta-1(38),3(15),4,6(14),7,9,11,16(40),17,19,22(34),23,25(33),26,28,30,35(39),36-octadecaene
• SMILES: CC(C)(C)c1ccc(-n2c3ccccc3c3ccc4c(c5cccc6c5n4c4cccc5c7c8c(ccc7n6c54)c4ccccc4n8-c4ccc(C(C)(C)C)cc4)c32)cc1
• InChI: InChI=1S/C56H44N4/c1-55(2,3)33-21-25-35(26-22-33)57-43-17-9-7-13-37(43)39-29-31-45-49(53(39)57)41-15-11-19-47-51(41)59(45)48-20-12-16-42-50-46(60(47)52(42)48)32-30-40-38-14-8-10-18-44(38)58(54(40)50)36-27-23-34(24-28-36)56(4,5)6/h7-32H,1-6H3
• InChIKey: FXZRYVYKZKKZFQ-UHFFFAOYSA-N
• XLogP: 15.03
• TPSA: 18.68 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.00
LogP ≤ 5	15.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 13,32-bis(4-tert-butylphenyl)-2,13,21,32-tetrazaundecacyclo[19.17.1.12,16.03,15.06,14.07,12.022,34.025,33.026,31.035,39.020,40]tetraconta-1(38),3(15),4,6(14),7,9,11,16(40),17,19,22(34),23,25(33),26,28,30,35(39),36-octadecaene?

The IUPAC name of 13,32-bis(4-tert-butylphenyl)-2,13,21,32-tetrazaundecacyclo[19.17.1.12,16.03,15.06,14.07,12.022,34.025,33.026,31.035,39.020,40]tetraconta-1(38),3(15),4,6(14),7,9,11,16(40),17,19,22(34),23,25(33),26,28,30,35(39),36-octadecaene (CID 171595199) is 13,32-bis(4-tert-butylphenyl)-2,13,21,32-tetrazaundecacyclo[19.17.1.12,16.03,15.06,14.07,12.022,34.025,33.026,31.035,39.020,40]tetraconta-1(38),3(15),4,6(14),7,9,11,16(40),17,19,22(34),23,25(33),26,28,30,35(39),36-octadecaene.

What is the SMILES notation for 13,32-bis(4-tert-butylphenyl)-2,13,21,32-tetrazaundecacyclo[19.17.1.12,16.03,15.06,14.07,12.022,34.025,33.026,31.035,39.020,40]tetraconta-1(38),3(15),4,6(14),7,9,11,16(40),17,19,22(34),23,25(33),26,28,30,35(39),36-octadecaene?

The canonical SMILES for 13,32-bis(4-tert-butylphenyl)-2,13,21,32-tetrazaundecacyclo[19.17.1.12,16.03,15.06,14.07,12.022,34.025,33.026,31.035,39.020,40]tetraconta-1(38),3(15),4,6(14),7,9,11,16(40),17,19,22(34),23,25(33),26,28,30,35(39),36-octadecaene is CC(C)(C)c1ccc(-n2c3ccccc3c3ccc4c(c5cccc6c5n4c4cccc5c7c8c(ccc7n6c54)c4ccccc4n8-c4ccc(C(C)(C)C)cc4)c32)cc1.

What is the InChIKey of 13,32-bis(4-tert-butylphenyl)-2,13,21,32-tetrazaundecacyclo[19.17.1.12,16.03,15.06,14.07,12.022,34.025,33.026,31.035,39.020,40]tetraconta-1(38),3(15),4,6(14),7,9,11,16(40),17,19,22(34),23,25(33),26,28,30,35(39),36-octadecaene?

The InChIKey is FXZRYVYKZKKZFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H44N4/c1-55(2,3)33-21-25-35(26-22-33)57-43-17-9-7-13-37(43)39-29-31-45-49(53(39)57)41-15-11-19-47-51(41)59(45)48-20-12-16-42-50-46(60(47)52(42)48)32-30-40-38-14-8-10-18-44(38)58(54(40)50)36-27-23-34(24-28-36)56(4,5)6/h7-32H,1-6H3.

What are the key properties of 13,32-bis(4-tert-butylphenyl)-2,13,21,32-tetrazaundecacyclo[19.17.1.12,16.03,15.06,14.07,12.022,34.025,33.026,31.035,39.020,40]tetraconta-1(38),3(15),4,6(14),7,9,11,16(40),17,19,22(34),23,25(33),26,28,30,35(39),36-octadecaene?

13,32-bis(4-tert-butylphenyl)-2,13,21,32-tetrazaundecacyclo[19.17.1.12,16.03,15.06,14.07,12.022,34.025,33.026,31.035,39.020,40]tetraconta-1(38),3(15),4,6(14),7,9,11,16(40),17,19,22(34),23,25(33),26,28,30,35(39),36-octadecaene has a molecular weight of 773.00 g/mol, XLogP of 15.03, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 13,32-bis(4-tert-butylphenyl)-2,13,21,32-tetrazaundecacyclo[19.17.1.12,16.03,15.06,14.07,12.022,34.025,33.026,31.035,39.020,40]tetraconta-1(38),3(15),4,6(14),7,9,11,16(40),17,19,22(34),23,25(33),26,28,30,35(39),36-octadecaene is sourced from PubChem (CID 171595199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).