12,30-ditert-butyl-20,20,22,22-tetramethyl-43-phenyl-6,36-dipyridin-2-yl-8,34,42,44,45-pentazadecacyclo[39.3.1.115,19.123,27.02,7.08,16.09,14.026,34.028,33.035,40]heptatetraconta-1(45),2,4,6,9(14),10,12,15,17,19(47),23(46),24,26,28(33),29,31,35,37,39,41,43-henicosaene

C70H63N7 — CID 167100876

About 12,30-ditert-butyl-20,20,22,22-tetramethyl-43-phenyl-6,36-dipyridin-2-yl-8,34,42,44,45-pentazadecacyclo[39.3.1.115,19.123,27.02,7.08,16.09,14.026,34.028,33.035,40]heptatetraconta-1(45),2,4,6,9(14),10,12,15,17,19(47),23(46),24,26,28(33),29,31,35,37,39,41,43-henicosaene

12,30-ditert-butyl-20,20,22,22-tetramethyl-43-phenyl-6,36-dipyridin-2-yl-8,34,42,44,45-pentazadecacyclo[39.3.1.115,19.123,27.02,7.08,16.09,14.026,34.028,33.035,40]heptatetraconta-1(45),2,4,6,9(14),10,12,15,17,19(47),23(46),24,26,28(33),29,31,35,37,39,41,43-henicosaene (PubChem CID 167100876) has the molecular formula C70H63N7 and a molecular weight of 1002.32 g/mol. Its IUPAC name is 12,30-ditert-butyl-20,20,22,22-tetramethyl-43-phenyl-6,36-dipyridin-2-yl-8,34,42,44,45-pentazadecacyclo[39.3.1.115,19.123,27.02,7.08,16.09,14.026,34.028,33.035,40]heptatetraconta-1(45),2,4,6,9(14),10,12,15,17,19(47),23(46),24,26,28(33),29,31,35,37,39,41,43-henicosaene.

Molecular Properties

• Compound Name: 12,30-ditert-butyl-20,20,22,22-tetramethyl-43-phenyl-6,36-dipyridin-2-yl-8,34,42,44,45-pentazadecacyclo[39.3.1.115,19.123,27.02,7.08,16.09,14.026,34.028,33.035,40]heptatetraconta-1(45),2,4,6,9(14),10,12,15,17,19(47),23(46),24,26,28(33),29,31,35,37,39,41,43-henicosaene
• PubChem CID: 167100876
• Molecular Formula: C70H63N7
• Molecular Weight: 1002.32 g/mol
• Exact Mass: 1001.51
• IUPAC Name: 12,30-ditert-butyl-20,20,22,22-tetramethyl-43-phenyl-6,36-dipyridin-2-yl-8,34,42,44,45-pentazadecacyclo[39.3.1.115,19.123,27.02,7.08,16.09,14.026,34.028,33.035,40]heptatetraconta-1(45),2,4,6,9(14),10,12,15,17,19(47),23(46),24,26,28(33),29,31,35,37,39,41,43-henicosaene
• SMILES: CC(C)(C)c1ccc2c(c1)c1cc3ccc1n2-c1c(-c2ccccn2)cccc1-c1nc(-c2ccccc2)nc(n1)-c1cccc(-c2ccccn2)c1-n1c2ccc(C(C)(C)C)cc2c2cc(ccc21)C(C)(C)CC3(C)C
• InChI: InChI=1S/C70H63N7/c1-67(2,3)44-28-32-58-52(38-44)54-40-46-30-34-60(54)76(58)62-48(56-26-14-16-36-71-56)22-18-24-50(62)65-73-64(43-20-12-11-13-21-43)74-66(75-65)51-25-19-23-49(57-27-15-17-37-72-57)63(51)77-59-33-29-45(68(4,5)6)39-53(59)55-41-47(31-35-61(55)77)70(9,10)42-69(46,7)8/h11-41H,42H2,1-10H3
• InChIKey: LLXATSNEZKQXRU-UHFFFAOYSA-N
• XLogP: 17.74
• TPSA: 74.31 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1002.32
LogP ≤ 5	17.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 12,30-ditert-butyl-20,20,22,22-tetramethyl-43-phenyl-6,36-dipyridin-2-yl-8,34,42,44,45-pentazadecacyclo[39.3.1.115,19.123,27.02,7.08,16.09,14.026,34.028,33.035,40]heptatetraconta-1(45),2,4,6,9(14),10,12,15,17,19(47),23(46),24,26,28(33),29,31,35,37,39,41,43-henicosaene?

The IUPAC name of 12,30-ditert-butyl-20,20,22,22-tetramethyl-43-phenyl-6,36-dipyridin-2-yl-8,34,42,44,45-pentazadecacyclo[39.3.1.115,19.123,27.02,7.08,16.09,14.026,34.028,33.035,40]heptatetraconta-1(45),2,4,6,9(14),10,12,15,17,19(47),23(46),24,26,28(33),29,31,35,37,39,41,43-henicosaene (CID 167100876) is 12,30-ditert-butyl-20,20,22,22-tetramethyl-43-phenyl-6,36-dipyridin-2-yl-8,34,42,44,45-pentazadecacyclo[39.3.1.115,19.123,27.02,7.08,16.09,14.026,34.028,33.035,40]heptatetraconta-1(45),2,4,6,9(14),10,12,15,17,19(47),23(46),24,26,28(33),29,31,35,37,39,41,43-henicosaene.

What is the SMILES notation for 12,30-ditert-butyl-20,20,22,22-tetramethyl-43-phenyl-6,36-dipyridin-2-yl-8,34,42,44,45-pentazadecacyclo[39.3.1.115,19.123,27.02,7.08,16.09,14.026,34.028,33.035,40]heptatetraconta-1(45),2,4,6,9(14),10,12,15,17,19(47),23(46),24,26,28(33),29,31,35,37,39,41,43-henicosaene?

The canonical SMILES for 12,30-ditert-butyl-20,20,22,22-tetramethyl-43-phenyl-6,36-dipyridin-2-yl-8,34,42,44,45-pentazadecacyclo[39.3.1.115,19.123,27.02,7.08,16.09,14.026,34.028,33.035,40]heptatetraconta-1(45),2,4,6,9(14),10,12,15,17,19(47),23(46),24,26,28(33),29,31,35,37,39,41,43-henicosaene is CC(C)(C)c1ccc2c(c1)c1cc3ccc1n2-c1c(-c2ccccn2)cccc1-c1nc(-c2ccccc2)nc(n1)-c1cccc(-c2ccccn2)c1-n1c2ccc(C(C)(C)C)cc2c2cc(ccc21)C(C)(C)CC3(C)C.

What is the InChIKey of 12,30-ditert-butyl-20,20,22,22-tetramethyl-43-phenyl-6,36-dipyridin-2-yl-8,34,42,44,45-pentazadecacyclo[39.3.1.115,19.123,27.02,7.08,16.09,14.026,34.028,33.035,40]heptatetraconta-1(45),2,4,6,9(14),10,12,15,17,19(47),23(46),24,26,28(33),29,31,35,37,39,41,43-henicosaene?

The InChIKey is LLXATSNEZKQXRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H63N7/c1-67(2,3)44-28-32-58-52(38-44)54-40-46-30-34-60(54)76(58)62-48(56-26-14-16-36-71-56)22-18-24-50(62)65-73-64(43-20-12-11-13-21-43)74-66(75-65)51-25-19-23-49(57-27-15-17-37-72-57)63(51)77-59-33-29-45(68(4,5)6)39-53(59)55-41-47(31-35-61(55)77)70(9,10)42-69(46,7)8/h11-41H,42H2,1-10H3.

What are the key properties of 12,30-ditert-butyl-20,20,22,22-tetramethyl-43-phenyl-6,36-dipyridin-2-yl-8,34,42,44,45-pentazadecacyclo[39.3.1.115,19.123,27.02,7.08,16.09,14.026,34.028,33.035,40]heptatetraconta-1(45),2,4,6,9(14),10,12,15,17,19(47),23(46),24,26,28(33),29,31,35,37,39,41,43-henicosaene?

12,30-ditert-butyl-20,20,22,22-tetramethyl-43-phenyl-6,36-dipyridin-2-yl-8,34,42,44,45-pentazadecacyclo[39.3.1.115,19.123,27.02,7.08,16.09,14.026,34.028,33.035,40]heptatetraconta-1(45),2,4,6,9(14),10,12,15,17,19(47),23(46),24,26,28(33),29,31,35,37,39,41,43-henicosaene has a molecular weight of 1002.32 g/mol, XLogP of 17.74, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 12,30-ditert-butyl-20,20,22,22-tetramethyl-43-phenyl-6,36-dipyridin-2-yl-8,34,42,44,45-pentazadecacyclo[39.3.1.115,19.123,27.02,7.08,16.09,14.026,34.028,33.035,40]heptatetraconta-1(45),2,4,6,9(14),10,12,15,17,19(47),23(46),24,26,28(33),29,31,35,37,39,41,43-henicosaene is sourced from PubChem (CID 167100876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).