8,18-bis(3-methoxyphenyl)-27,37-bis(4-methylphenyl)-13-phenyl-20,25,41,42,43,46,47,48-octazadodecacyclo[36.2.1.14,7.19,12.114,17.119,22.123,26.128,31.133,36.02,24.03,21.05,40]octatetraconta-1,3(21),4,6,8,10,12(47),13,15,17,19,22(45),23,26(44),27,29,31(43),32,34,36,38(41),39-docosaene

C74H50N8O2 — CID 102101174

About 8,18-bis(3-methoxyphenyl)-27,37-bis(4-methylphenyl)-13-phenyl-20,25,41,42,43,46,47,48-octazadodecacyclo[36.2.1.14,7.19,12.114,17.119,22.123,26.128,31.133,36.02,24.03,21.05,40]octatetraconta-1,3(21),4,6,8,10,12(47),13,15,17,19,22(45),23,26(44),27,29,31(43),32,34,36,38(41),39-docosaene

8,18-bis(3-methoxyphenyl)-27,37-bis(4-methylphenyl)-13-phenyl-20,25,41,42,43,46,47,48-octazadodecacyclo[36.2.1.14,7.19,12.114,17.119,22.123,26.128,31.133,36.02,24.03,21.05,40]octatetraconta-1,3(21),4,6,8,10,12(47),13,15,17,19,22(45),23,26(44),27,29,31(43),32,34,36,38(41),39-docosaene (PubChem CID 102101174) has the molecular formula C74H50N8O2 and a molecular weight of 1083.27 g/mol. Its IUPAC name is 8,18-bis(3-methoxyphenyl)-27,37-bis(4-methylphenyl)-13-phenyl-20,25,41,42,43,46,47,48-octazadodecacyclo[36.2.1.14,7.19,12.114,17.119,22.123,26.128,31.133,36.02,24.03,21.05,40]octatetraconta-1,3(21),4,6,8,10,12(47),13,15,17,19,22(45),23,26(44),27,29,31(43),32,34,36,38(41),39-docosaene.

Molecular Properties

• Compound Name: 8,18-bis(3-methoxyphenyl)-27,37-bis(4-methylphenyl)-13-phenyl-20,25,41,42,43,46,47,48-octazadodecacyclo[36.2.1.14,7.19,12.114,17.119,22.123,26.128,31.133,36.02,24.03,21.05,40]octatetraconta-1,3(21),4,6,8,10,12(47),13,15,17,19,22(45),23,26(44),27,29,31(43),32,34,36,38(41),39-docosaene
• PubChem CID: 102101174
• Molecular Formula: C74H50N8O2
• Molecular Weight: 1083.27 g/mol
• Exact Mass: 1082.41
• IUPAC Name: 8,18-bis(3-methoxyphenyl)-27,37-bis(4-methylphenyl)-13-phenyl-20,25,41,42,43,46,47,48-octazadodecacyclo[36.2.1.14,7.19,12.114,17.119,22.123,26.128,31.133,36.02,24.03,21.05,40]octatetraconta-1,3(21),4,6,8,10,12(47),13,15,17,19,22(45),23,26(44),27,29,31(43),32,34,36,38(41),39-docosaene
• SMILES: COc1cccc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4cccc(OC)c4)c4cc5c6cc7[nH]c6c6c8nc(cc8c8cc2[nH]c8c6c5n4)c(-c2ccc(C)cc2)c2ccc(cc4nc(c7-c5ccc(C)cc5)C=C4)[nH]2)C=C3)c1
• InChI: InChI=1S/C74H50N8O2/c1-39-16-20-42(21-17-39)65-54-26-24-46(75-54)34-47-25-27-55(76-47)66(43-22-18-40(2)19-23-43)61-36-51-53-38-63-68(45-13-9-15-49(33-45)84-4)59-31-29-57(78-59)64(41-10-6-5-7-11-41)56-28-30-58(77-56)67(44-12-8-14-48(32-44)83-3)62-37-52-50-35-60(65)79-71(50)69(72(51)80-61)70(73(52)81-62)74(53)82-63/h5-38,75,78,80-81H,1-4H3/b46-34-,47-34-,64-56-,64-57-,65-54-,65-60+,66-55-,66-61-,67-58+,67-62-,68-59+,68-63-
• InChIKey: VLZVJTURNJZKCX-HJPNEAKYSA-N
• XLogP: 18.58
• TPSA: 133.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1083.27
LogP ≤ 5	18.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8,18-bis(3-methoxyphenyl)-27,37-bis(4-methylphenyl)-13-phenyl-20,25,41,42,43,46,47,48-octazadodecacyclo[36.2.1.14,7.19,12.114,17.119,22.123,26.128,31.133,36.02,24.03,21.05,40]octatetraconta-1,3(21),4,6,8,10,12(47),13,15,17,19,22(45),23,26(44),27,29,31(43),32,34,36,38(41),39-docosaene?

The IUPAC name of 8,18-bis(3-methoxyphenyl)-27,37-bis(4-methylphenyl)-13-phenyl-20,25,41,42,43,46,47,48-octazadodecacyclo[36.2.1.14,7.19,12.114,17.119,22.123,26.128,31.133,36.02,24.03,21.05,40]octatetraconta-1,3(21),4,6,8,10,12(47),13,15,17,19,22(45),23,26(44),27,29,31(43),32,34,36,38(41),39-docosaene (CID 102101174) is 8,18-bis(3-methoxyphenyl)-27,37-bis(4-methylphenyl)-13-phenyl-20,25,41,42,43,46,47,48-octazadodecacyclo[36.2.1.14,7.19,12.114,17.119,22.123,26.128,31.133,36.02,24.03,21.05,40]octatetraconta-1,3(21),4,6,8,10,12(47),13,15,17,19,22(45),23,26(44),27,29,31(43),32,34,36,38(41),39-docosaene.

What is the SMILES notation for 8,18-bis(3-methoxyphenyl)-27,37-bis(4-methylphenyl)-13-phenyl-20,25,41,42,43,46,47,48-octazadodecacyclo[36.2.1.14,7.19,12.114,17.119,22.123,26.128,31.133,36.02,24.03,21.05,40]octatetraconta-1,3(21),4,6,8,10,12(47),13,15,17,19,22(45),23,26(44),27,29,31(43),32,34,36,38(41),39-docosaene?

The canonical SMILES for 8,18-bis(3-methoxyphenyl)-27,37-bis(4-methylphenyl)-13-phenyl-20,25,41,42,43,46,47,48-octazadodecacyclo[36.2.1.14,7.19,12.114,17.119,22.123,26.128,31.133,36.02,24.03,21.05,40]octatetraconta-1,3(21),4,6,8,10,12(47),13,15,17,19,22(45),23,26(44),27,29,31(43),32,34,36,38(41),39-docosaene is COc1cccc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4cccc(OC)c4)c4cc5c6cc7[nH]c6c6c8nc(cc8c8cc2[nH]c8c6c5n4)c(-c2ccc(C)cc2)c2ccc(cc4nc(c7-c5ccc(C)cc5)C=C4)[nH]2)C=C3)c1.

What is the InChIKey of 8,18-bis(3-methoxyphenyl)-27,37-bis(4-methylphenyl)-13-phenyl-20,25,41,42,43,46,47,48-octazadodecacyclo[36.2.1.14,7.19,12.114,17.119,22.123,26.128,31.133,36.02,24.03,21.05,40]octatetraconta-1,3(21),4,6,8,10,12(47),13,15,17,19,22(45),23,26(44),27,29,31(43),32,34,36,38(41),39-docosaene?

The InChIKey is VLZVJTURNJZKCX-HJPNEAKYSA-N. The full InChI is InChI=1S/C74H50N8O2/c1-39-16-20-42(21-17-39)65-54-26-24-46(75-54)34-47-25-27-55(76-47)66(43-22-18-40(2)19-23-43)61-36-51-53-38-63-68(45-13-9-15-49(33-45)84-4)59-31-29-57(78-59)64(41-10-6-5-7-11-41)56-28-30-58(77-56)67(44-12-8-14-48(32-44)83-3)62-37-52-50-35-60(65)79-71(50)69(72(51)80-61)70(73(52)81-62)74(53)82-63/h5-38,75,78,80-81H,1-4H3/b46-34-,47-34-,64-56-,64-57-,65-54-,65-60+,66-55-,66-61-,67-58+,67-62-,68-59+,68-63-.

What are the key properties of 8,18-bis(3-methoxyphenyl)-27,37-bis(4-methylphenyl)-13-phenyl-20,25,41,42,43,46,47,48-octazadodecacyclo[36.2.1.14,7.19,12.114,17.119,22.123,26.128,31.133,36.02,24.03,21.05,40]octatetraconta-1,3(21),4,6,8,10,12(47),13,15,17,19,22(45),23,26(44),27,29,31(43),32,34,36,38(41),39-docosaene?

8,18-bis(3-methoxyphenyl)-27,37-bis(4-methylphenyl)-13-phenyl-20,25,41,42,43,46,47,48-octazadodecacyclo[36.2.1.14,7.19,12.114,17.119,22.123,26.128,31.133,36.02,24.03,21.05,40]octatetraconta-1,3(21),4,6,8,10,12(47),13,15,17,19,22(45),23,26(44),27,29,31(43),32,34,36,38(41),39-docosaene has a molecular weight of 1083.27 g/mol, XLogP of 18.58, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8,18-bis(3-methoxyphenyl)-27,37-bis(4-methylphenyl)-13-phenyl-20,25,41,42,43,46,47,48-octazadodecacyclo[36.2.1.14,7.19,12.114,17.119,22.123,26.128,31.133,36.02,24.03,21.05,40]octatetraconta-1,3(21),4,6,8,10,12(47),13,15,17,19,22(45),23,26(44),27,29,31(43),32,34,36,38(41),39-docosaene is sourced from PubChem (CID 102101174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).