21,43-bis(5,5,8,8-tetramethyl-2-propan-2-yl-6,7-dihydronaphthalen-1-yl)-5,27-diazapentadecacyclo[25.17.1.15,19.110,14.112,16.132,36.134,38.02,26.04,24.06,18.09,17.028,40.031,39.041,45.023,48]pentaconta-1(45),2,4(24),6(18),7,9(17),19,21,23(48),25,28(40),29,31(39),41,43-pentadecaene-8,30-dicarbonitrile

C84H86N4 — CID 176770695

About 21,43-bis(5,5,8,8-tetramethyl-2-propan-2-yl-6,7-dihydronaphthalen-1-yl)-5,27-diazapentadecacyclo[25.17.1.15,19.110,14.112,16.132,36.134,38.02,26.04,24.06,18.09,17.028,40.031,39.041,45.023,48]pentaconta-1(45),2,4(24),6(18),7,9(17),19,21,23(48),25,28(40),29,31(39),41,43-pentadecaene-8,30-dicarbonitrile

21,43-bis(5,5,8,8-tetramethyl-2-propan-2-yl-6,7-dihydronaphthalen-1-yl)-5,27-diazapentadecacyclo[25.17.1.15,19.110,14.112,16.132,36.134,38.02,26.04,24.06,18.09,17.028,40.031,39.041,45.023,48]pentaconta-1(45),2,4(24),6(18),7,9(17),19,21,23(48),25,28(40),29,31(39),41,43-pentadecaene-8,30-dicarbonitrile (PubChem CID 176770695) has the molecular formula C84H86N4 and a molecular weight of 1151.64 g/mol. Its IUPAC name is 21,43-bis(5,5,8,8-tetramethyl-2-propan-2-yl-6,7-dihydronaphthalen-1-yl)-5,27-diazapentadecacyclo[25.17.1.15,19.110,14.112,16.132,36.134,38.02,26.04,24.06,18.09,17.028,40.031,39.041,45.023,48]pentaconta-1(45),2,4(24),6(18),7,9(17),19,21,23(48),25,28(40),29,31(39),41,43-pentadecaene-8,30-dicarbonitrile.

Molecular Properties

• Compound Name: 21,43-bis(5,5,8,8-tetramethyl-2-propan-2-yl-6,7-dihydronaphthalen-1-yl)-5,27-diazapentadecacyclo[25.17.1.15,19.110,14.112,16.132,36.134,38.02,26.04,24.06,18.09,17.028,40.031,39.041,45.023,48]pentaconta-1(45),2,4(24),6(18),7,9(17),19,21,23(48),25,28(40),29,31(39),41,43-pentadecaene-8,30-dicarbonitrile
• PubChem CID: 176770695
• Molecular Formula: C84H86N4
• Molecular Weight: 1151.64 g/mol
• Exact Mass: 1150.69
• IUPAC Name: 21,43-bis(5,5,8,8-tetramethyl-2-propan-2-yl-6,7-dihydronaphthalen-1-yl)-5,27-diazapentadecacyclo[25.17.1.15,19.110,14.112,16.132,36.134,38.02,26.04,24.06,18.09,17.028,40.031,39.041,45.023,48]pentaconta-1(45),2,4(24),6(18),7,9(17),19,21,23(48),25,28(40),29,31(39),41,43-pentadecaene-8,30-dicarbonitrile
• SMILES: CC(C)c1ccc2c(c1-c1cc3c4cc5c(cc4n4c6cc(C#N)c7c(c6c(c1)c34)C1CC3CC(CC7C3)C1)c1cc(-c3c(C(C)C)ccc4c3C(C)(C)CCC4(C)C)cc3c4c6c(c(C#N)cc4n5c13)C1CC3CC(C1)CC6C3)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C84H86N4/c1-41(2)55-13-15-63-77(83(9,10)19-17-81(63,5)6)71(55)51-31-59-57-37-66-58(38-65(57)87-67-35-53(39-85)69-47-23-43-21-44(24-47)28-49(27-43)73(69)75(67)61(33-51)79(59)87)60-32-52(72-56(42(3)4)14-16-64-78(72)84(11,12)20-18-82(64,7)8)34-62-76-68(88(66)80(60)62)36-54(40-86)70-48-25-45-22-46(26-48)30-50(29-45)74(70)76/h13-16,31-38,41-50H,17-30H2,1-12H3
• InChIKey: JNFQPENOLQXPIT-UHFFFAOYSA-N
• XLogP: 22.79
• TPSA: 56.40 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1151.64
LogP ≤ 5	22.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 21,43-bis(5,5,8,8-tetramethyl-2-propan-2-yl-6,7-dihydronaphthalen-1-yl)-5,27-diazapentadecacyclo[25.17.1.15,19.110,14.112,16.132,36.134,38.02,26.04,24.06,18.09,17.028,40.031,39.041,45.023,48]pentaconta-1(45),2,4(24),6(18),7,9(17),19,21,23(48),25,28(40),29,31(39),41,43-pentadecaene-8,30-dicarbonitrile?

The IUPAC name of 21,43-bis(5,5,8,8-tetramethyl-2-propan-2-yl-6,7-dihydronaphthalen-1-yl)-5,27-diazapentadecacyclo[25.17.1.15,19.110,14.112,16.132,36.134,38.02,26.04,24.06,18.09,17.028,40.031,39.041,45.023,48]pentaconta-1(45),2,4(24),6(18),7,9(17),19,21,23(48),25,28(40),29,31(39),41,43-pentadecaene-8,30-dicarbonitrile (CID 176770695) is 21,43-bis(5,5,8,8-tetramethyl-2-propan-2-yl-6,7-dihydronaphthalen-1-yl)-5,27-diazapentadecacyclo[25.17.1.15,19.110,14.112,16.132,36.134,38.02,26.04,24.06,18.09,17.028,40.031,39.041,45.023,48]pentaconta-1(45),2,4(24),6(18),7,9(17),19,21,23(48),25,28(40),29,31(39),41,43-pentadecaene-8,30-dicarbonitrile.

What is the SMILES notation for 21,43-bis(5,5,8,8-tetramethyl-2-propan-2-yl-6,7-dihydronaphthalen-1-yl)-5,27-diazapentadecacyclo[25.17.1.15,19.110,14.112,16.132,36.134,38.02,26.04,24.06,18.09,17.028,40.031,39.041,45.023,48]pentaconta-1(45),2,4(24),6(18),7,9(17),19,21,23(48),25,28(40),29,31(39),41,43-pentadecaene-8,30-dicarbonitrile?

The canonical SMILES for 21,43-bis(5,5,8,8-tetramethyl-2-propan-2-yl-6,7-dihydronaphthalen-1-yl)-5,27-diazapentadecacyclo[25.17.1.15,19.110,14.112,16.132,36.134,38.02,26.04,24.06,18.09,17.028,40.031,39.041,45.023,48]pentaconta-1(45),2,4(24),6(18),7,9(17),19,21,23(48),25,28(40),29,31(39),41,43-pentadecaene-8,30-dicarbonitrile is CC(C)c1ccc2c(c1-c1cc3c4cc5c(cc4n4c6cc(C#N)c7c(c6c(c1)c34)C1CC3CC(CC7C3)C1)c1cc(-c3c(C(C)C)ccc4c3C(C)(C)CCC4(C)C)cc3c4c6c(c(C#N)cc4n5c13)C1CC3CC(C1)CC6C3)C(C)(C)CCC2(C)C.

What is the InChIKey of 21,43-bis(5,5,8,8-tetramethyl-2-propan-2-yl-6,7-dihydronaphthalen-1-yl)-5,27-diazapentadecacyclo[25.17.1.15,19.110,14.112,16.132,36.134,38.02,26.04,24.06,18.09,17.028,40.031,39.041,45.023,48]pentaconta-1(45),2,4(24),6(18),7,9(17),19,21,23(48),25,28(40),29,31(39),41,43-pentadecaene-8,30-dicarbonitrile?

The InChIKey is JNFQPENOLQXPIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H86N4/c1-41(2)55-13-15-63-77(83(9,10)19-17-81(63,5)6)71(55)51-31-59-57-37-66-58(38-65(57)87-67-35-53(39-85)69-47-23-43-21-44(24-47)28-49(27-43)73(69)75(67)61(33-51)79(59)87)60-32-52(72-56(42(3)4)14-16-64-78(72)84(11,12)20-18-82(64,7)8)34-62-76-68(88(66)80(60)62)36-54(40-86)70-48-25-45-22-46(26-48)30-50(29-45)74(70)76/h13-16,31-38,41-50H,17-30H2,1-12H3.

What are the key properties of 21,43-bis(5,5,8,8-tetramethyl-2-propan-2-yl-6,7-dihydronaphthalen-1-yl)-5,27-diazapentadecacyclo[25.17.1.15,19.110,14.112,16.132,36.134,38.02,26.04,24.06,18.09,17.028,40.031,39.041,45.023,48]pentaconta-1(45),2,4(24),6(18),7,9(17),19,21,23(48),25,28(40),29,31(39),41,43-pentadecaene-8,30-dicarbonitrile?

21,43-bis(5,5,8,8-tetramethyl-2-propan-2-yl-6,7-dihydronaphthalen-1-yl)-5,27-diazapentadecacyclo[25.17.1.15,19.110,14.112,16.132,36.134,38.02,26.04,24.06,18.09,17.028,40.031,39.041,45.023,48]pentaconta-1(45),2,4(24),6(18),7,9(17),19,21,23(48),25,28(40),29,31(39),41,43-pentadecaene-8,30-dicarbonitrile has a molecular weight of 1151.64 g/mol, XLogP of 22.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 21,43-bis(5,5,8,8-tetramethyl-2-propan-2-yl-6,7-dihydronaphthalen-1-yl)-5,27-diazapentadecacyclo[25.17.1.15,19.110,14.112,16.132,36.134,38.02,26.04,24.06,18.09,17.028,40.031,39.041,45.023,48]pentaconta-1(45),2,4(24),6(18),7,9(17),19,21,23(48),25,28(40),29,31(39),41,43-pentadecaene-8,30-dicarbonitrile is sourced from PubChem (CID 176770695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).