2,8,14,20,26,32-hexakis(4-methylphenyl)-2,8,14,20,26,32,37,38,39,40,41,42-dodecazaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaene

C72H60N12 — CID 101355765

IUPAC2,8,14,20,26,32-hexakis(4-methylphenyl)-2,8,14,20,26,32,37,38,39,40,41,42-dodecazaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaene
SMILESCc1ccc(-n2c3cccc(n3)n(-c3ccc(C)cc3)c3cccc(n3)n(-c3ccc(C)cc3)c3cccc(n3)n(-c3ccc(C)cc3)c3cccc(n3)n(-c3ccc(C)cc3)c3cccc(n3)n(-c3ccc(C)cc3)c3cccc2n3)cc1
InChIInChI=1S/C72H60N12/c1-49-25-37-55(38-26-49)79-61-13-7-15-63(73-61)80(56-39-27-50(2)28-40-56)65-17-9-19-67(75-65)82(58-43-31-52(4)32-44-58)69-21-11-23-71(77-69)84(60-47-35-54(6)36-48-60)72-24-12-22-70(78-72)83(59-45-33-53(5)34-46-59)68-20-10-18-66(76-68)81(57-41-29-51(3)30-42-57)64-16-8-14-62(79)74-64/h7-48H,1-6H3
InChIKeyRNZINLKGHOCTBT-UHFFFAOYSA-N
MW1093.36 g/mol
LogP16.63
Rot. Bonds6

About 2,8,14,20,26,32-hexakis(4-methylphenyl)-2,8,14,20,26,32,37,38,39,40,41,42-dodecazaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaene

2,8,14,20,26,32-hexakis(4-methylphenyl)-2,8,14,20,26,32,37,38,39,40,41,42-dodecazaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaene (PubChem CID 101355765) has the molecular formula C72H60N12 and a molecular weight of 1093.36 g/mol. Its IUPAC name is 2,8,14,20,26,32-hexakis(4-methylphenyl)-2,8,14,20,26,32,37,38,39,40,41,42-dodecazaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaene.

Molecular Properties

Compound Name2,8,14,20,26,32-hexakis(4-methylphenyl)-2,8,14,20,26,32,37,38,39,40,41,42-dodecazaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaene
PubChem CID101355765
Molecular FormulaC72H60N12
Molecular Weight1093.36 g/mol
Exact Mass1092.51
IUPAC Name2,8,14,20,26,32-hexakis(4-methylphenyl)-2,8,14,20,26,32,37,38,39,40,41,42-dodecazaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaene
SMILESCc1ccc(-n2c3cccc(n3)n(-c3ccc(C)cc3)c3cccc(n3)n(-c3ccc(C)cc3)c3cccc(n3)n(-c3ccc(C)cc3)c3cccc(n3)n(-c3ccc(C)cc3)c3cccc(n3)n(-c3ccc(C)cc3)c3cccc2n3)cc1
InChIInChI=1S/C72H60N12/c1-49-25-37-55(38-26-49)79-61-13-7-15-63(73-61)80(56-39-27-50(2)28-40-56)65-17-9-19-67(75-65)82(58-43-31-52(4)32-44-58)69-21-11-23-71(77-69)84(60-47-35-54(6)36-48-60)72-24-12-22-70(78-72)83(59-45-33-53(5)34-46-59)68-20-10-18-66(76-68)81(57-41-29-51(3)30-42-57)64-16-8-14-62(79)74-64/h7-48H,1-6H3
InChIKeyRNZINLKGHOCTBT-UHFFFAOYSA-N
XLogP16.63
TPSA106.92 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001093.36
LogP ≤ 516.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 2,8,14,20,26,32-hexakis(4-methylphenyl)-2,8,14,20,26,32,37,38,39,40,41,42-dodecazaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,8,14,20,26,32-hexakis(4-methylphenyl)-2,8,14,20,26,32,37,38,39,40,41,42-dodecazaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaene?
The IUPAC name of 2,8,14,20,26,32-hexakis(4-methylphenyl)-2,8,14,20,26,32,37,38,39,40,41,42-dodecazaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaene (CID 101355765) is 2,8,14,20,26,32-hexakis(4-methylphenyl)-2,8,14,20,26,32,37,38,39,40,41,42-dodecazaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaene.
What is the SMILES notation for 2,8,14,20,26,32-hexakis(4-methylphenyl)-2,8,14,20,26,32,37,38,39,40,41,42-dodecazaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaene?
The canonical SMILES for 2,8,14,20,26,32-hexakis(4-methylphenyl)-2,8,14,20,26,32,37,38,39,40,41,42-dodecazaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaene is Cc1ccc(-n2c3cccc(n3)n(-c3ccc(C)cc3)c3cccc(n3)n(-c3ccc(C)cc3)c3cccc(n3)n(-c3ccc(C)cc3)c3cccc(n3)n(-c3ccc(C)cc3)c3cccc(n3)n(-c3ccc(C)cc3)c3cccc2n3)cc1.
What is the InChIKey of 2,8,14,20,26,32-hexakis(4-methylphenyl)-2,8,14,20,26,32,37,38,39,40,41,42-dodecazaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaene?
The InChIKey is RNZINLKGHOCTBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H60N12/c1-49-25-37-55(38-26-49)79-61-13-7-15-63(73-61)80(56-39-27-50(2)28-40-56)65-17-9-19-67(75-65)82(58-43-31-52(4)32-44-58)69-21-11-23-71(77-69)84(60-47-35-54(6)36-48-60)72-24-12-22-70(78-72)83(59-45-33-53(5)34-46-59)68-20-10-18-66(76-68)81(57-41-29-51(3)30-42-57)64-16-8-14-62(79)74-64/h7-48H,1-6H3.
What are the key properties of 2,8,14,20,26,32-hexakis(4-methylphenyl)-2,8,14,20,26,32,37,38,39,40,41,42-dodecazaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaene?
2,8,14,20,26,32-hexakis(4-methylphenyl)-2,8,14,20,26,32,37,38,39,40,41,42-dodecazaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaene has a molecular weight of 1093.36 g/mol, XLogP of 16.63, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8,14,20,26,32-hexakis(4-methylphenyl)-2,8,14,20,26,32,37,38,39,40,41,42-dodecazaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(37),3(42),4,6,9(41),10,12,15(40),16,18,21,23,25(39),27,29,31(38),33,35-octadecaene is sourced from PubChem (CID 101355765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).