20,22,42,44-tetrakis(2,2-dimethylpropyl)-30-isocyano-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-carbonitrile

C70H78N4 — CID 176770756

About 20,22,42,44-tetrakis(2,2-dimethylpropyl)-30-isocyano-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-carbonitrile

20,22,42,44-tetrakis(2,2-dimethylpropyl)-30-isocyano-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-carbonitrile (PubChem CID 176770756) has the molecular formula C70H78N4 and a molecular weight of 975.42 g/mol. Its IUPAC name is 20,22,42,44-tetrakis(2,2-dimethylpropyl)-30-isocyano-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-carbonitrile.

Molecular Properties

• Compound Name: 20,22,42,44-tetrakis(2,2-dimethylpropyl)-30-isocyano-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-carbonitrile
• PubChem CID: 176770756
• Molecular Formula: C70H78N4
• Molecular Weight: 975.42 g/mol
• Exact Mass: 974.62
• IUPAC Name: 20,22,42,44-tetrakis(2,2-dimethylpropyl)-30-isocyano-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-carbonitrile
• SMILES: [C-]#[N+]c1cc2c(c3c1C1CC4CC(C1)CC3C4)c1c(CC(C)(C)C)cc(CC(C)(C)C)c3c4cc5c(cc4n2c31)c1c(CC(C)(C)C)cc(CC(C)(C)C)c2c3c4c(c(C#N)cc3n5c12)C1CC2CC(C1)CC4C2
• InChI: InChI=1S/C70H78N4/c1-67(2,3)30-43-24-45(32-69(7,8)9)61-63-53(26-47(34-71)55-39-16-35-14-36(17-39)21-41(20-35)59(55)63)73-51-27-49-52(28-48(51)56(43)65(61)73)74-54-29-50(72-13)58-40-18-37-15-38(19-40)23-42(22-37)60(58)64(54)62-46(33-70(10,11)12)25-44(31-68(4,5)6)57(49)66(62)74/h24-29,35-42H,14-23,30-33H2,1-12H3
• InChIKey: HNAZOLREJUKNTC-UHFFFAOYSA-N
• XLogP: 19.55
• TPSA: 36.97 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	975.42
LogP ≤ 5	19.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 20,22,42,44-tetrakis(2,2-dimethylpropyl)-30-isocyano-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-carbonitrile?

The IUPAC name of 20,22,42,44-tetrakis(2,2-dimethylpropyl)-30-isocyano-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-carbonitrile (CID 176770756) is 20,22,42,44-tetrakis(2,2-dimethylpropyl)-30-isocyano-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-carbonitrile.

What is the SMILES notation for 20,22,42,44-tetrakis(2,2-dimethylpropyl)-30-isocyano-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-carbonitrile?

The canonical SMILES for 20,22,42,44-tetrakis(2,2-dimethylpropyl)-30-isocyano-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-carbonitrile is [C-]#[N+]c1cc2c(c3c1C1CC4CC(C1)CC3C4)c1c(CC(C)(C)C)cc(CC(C)(C)C)c3c4cc5c(cc4n2c31)c1c(CC(C)(C)C)cc(CC(C)(C)C)c2c3c4c(c(C#N)cc3n5c12)C1CC2CC(C1)CC4C2.

What is the InChIKey of 20,22,42,44-tetrakis(2,2-dimethylpropyl)-30-isocyano-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-carbonitrile?

The InChIKey is HNAZOLREJUKNTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H78N4/c1-67(2,3)30-43-24-45(32-69(7,8)9)61-63-53(26-47(34-71)55-39-16-35-14-36(17-39)21-41(20-35)59(55)63)73-51-27-49-52(28-48(51)56(43)65(61)73)74-54-29-50(72-13)58-40-18-37-15-38(19-40)23-42(22-37)60(58)64(54)62-46(33-70(10,11)12)25-44(31-68(4,5)6)57(49)66(62)74/h24-29,35-42H,14-23,30-33H2,1-12H3.

What are the key properties of 20,22,42,44-tetrakis(2,2-dimethylpropyl)-30-isocyano-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-carbonitrile?

20,22,42,44-tetrakis(2,2-dimethylpropyl)-30-isocyano-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-carbonitrile has a molecular weight of 975.42 g/mol, XLogP of 19.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 20,22,42,44-tetrakis(2,2-dimethylpropyl)-30-isocyano-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-carbonitrile is sourced from PubChem (CID 176770756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).