26-(1-adamantyl)-6-tert-butyl-16-oxo-17-propan-2-yl-12,32-diazapentadecacyclo[35.6.6.217,20.14,32.112,24.02,36.03,33.09,31.011,29.013,23.015,21.038,43.044,49.08,50.028,51]tripentaconta-2(36),3(33),4,6,8(50),9(31),10,13,15(21),22,24(51),25,27,29,34,38,40,42,44,46,48-henicosaene-35-carbonitrile

C69H59N3O — CID 176762913

About 26-(1-adamantyl)-6-tert-butyl-16-oxo-17-propan-2-yl-12,32-diazapentadecacyclo[35.6.6.217,20.14,32.112,24.02,36.03,33.09,31.011,29.013,23.015,21.038,43.044,49.08,50.028,51]tripentaconta-2(36),3(33),4,6,8(50),9(31),10,13,15(21),22,24(51),25,27,29,34,38,40,42,44,46,48-henicosaene-35-carbonitrile

26-(1-adamantyl)-6-tert-butyl-16-oxo-17-propan-2-yl-12,32-diazapentadecacyclo[35.6.6.217,20.14,32.112,24.02,36.03,33.09,31.011,29.013,23.015,21.038,43.044,49.08,50.028,51]tripentaconta-2(36),3(33),4,6,8(50),9(31),10,13,15(21),22,24(51),25,27,29,34,38,40,42,44,46,48-henicosaene-35-carbonitrile (PubChem CID 176762913) has the molecular formula C69H59N3O and a molecular weight of 946.25 g/mol. Its IUPAC name is 26-(1-adamantyl)-6-tert-butyl-16-oxo-17-propan-2-yl-12,32-diazapentadecacyclo[35.6.6.217,20.14,32.112,24.02,36.03,33.09,31.011,29.013,23.015,21.038,43.044,49.08,50.028,51]tripentaconta-2(36),3(33),4,6,8(50),9(31),10,13,15(21),22,24(51),25,27,29,34,38,40,42,44,46,48-henicosaene-35-carbonitrile.

Molecular Properties

• Compound Name: 26-(1-adamantyl)-6-tert-butyl-16-oxo-17-propan-2-yl-12,32-diazapentadecacyclo[35.6.6.217,20.14,32.112,24.02,36.03,33.09,31.011,29.013,23.015,21.038,43.044,49.08,50.028,51]tripentaconta-2(36),3(33),4,6,8(50),9(31),10,13,15(21),22,24(51),25,27,29,34,38,40,42,44,46,48-henicosaene-35-carbonitrile
• PubChem CID: 176762913
• Molecular Formula: C69H59N3O
• Molecular Weight: 946.25 g/mol
• Exact Mass: 945.47
• IUPAC Name: 26-(1-adamantyl)-6-tert-butyl-16-oxo-17-propan-2-yl-12,32-diazapentadecacyclo[35.6.6.217,20.14,32.112,24.02,36.03,33.09,31.011,29.013,23.015,21.038,43.044,49.08,50.028,51]tripentaconta-2(36),3(33),4,6,8(50),9(31),10,13,15(21),22,24(51),25,27,29,34,38,40,42,44,46,48-henicosaene-35-carbonitrile
• SMILES: CC(C)C12CCC(CC1)c1cc3c4cc(C56CC7CC(CC(C7)C5)C6)cc5c6cc7c(cc6n(c3cc1C2=O)c45)c1cc(C(C)(C)C)cc2c3c4c(c(C#N)cc3n7c12)C1c2ccccc2C4c2ccccc21
• InChI: InChI=1S/C69H59N3O/c1-34(2)69-16-14-38(15-17-69)46-26-47-51-24-41(68-30-35-18-36(31-68)20-37(19-35)32-68)25-52-49-28-56-48(27-55(49)71(64(51)52)57(47)29-53(46)66(69)73)50-22-40(67(3,4)5)23-54-62-58(72(56)65(50)54)21-39(33-70)59-60-42-10-6-8-12-44(42)61(63(59)62)45-13-9-7-11-43(45)60/h6-13,21-29,34-38,60-61H,14-20,30-32H2,1-5H3
• InChIKey: MCCQSZISYKAGSO-UHFFFAOYSA-N
• XLogP: 17.11
• TPSA: 49.68 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	946.25
LogP ≤ 5	17.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 26-(1-adamantyl)-6-tert-butyl-16-oxo-17-propan-2-yl-12,32-diazapentadecacyclo[35.6.6.217,20.14,32.112,24.02,36.03,33.09,31.011,29.013,23.015,21.038,43.044,49.08,50.028,51]tripentaconta-2(36),3(33),4,6,8(50),9(31),10,13,15(21),22,24(51),25,27,29,34,38,40,42,44,46,48-henicosaene-35-carbonitrile?

The IUPAC name of 26-(1-adamantyl)-6-tert-butyl-16-oxo-17-propan-2-yl-12,32-diazapentadecacyclo[35.6.6.217,20.14,32.112,24.02,36.03,33.09,31.011,29.013,23.015,21.038,43.044,49.08,50.028,51]tripentaconta-2(36),3(33),4,6,8(50),9(31),10,13,15(21),22,24(51),25,27,29,34,38,40,42,44,46,48-henicosaene-35-carbonitrile (CID 176762913) is 26-(1-adamantyl)-6-tert-butyl-16-oxo-17-propan-2-yl-12,32-diazapentadecacyclo[35.6.6.217,20.14,32.112,24.02,36.03,33.09,31.011,29.013,23.015,21.038,43.044,49.08,50.028,51]tripentaconta-2(36),3(33),4,6,8(50),9(31),10,13,15(21),22,24(51),25,27,29,34,38,40,42,44,46,48-henicosaene-35-carbonitrile.

What is the SMILES notation for 26-(1-adamantyl)-6-tert-butyl-16-oxo-17-propan-2-yl-12,32-diazapentadecacyclo[35.6.6.217,20.14,32.112,24.02,36.03,33.09,31.011,29.013,23.015,21.038,43.044,49.08,50.028,51]tripentaconta-2(36),3(33),4,6,8(50),9(31),10,13,15(21),22,24(51),25,27,29,34,38,40,42,44,46,48-henicosaene-35-carbonitrile?

The canonical SMILES for 26-(1-adamantyl)-6-tert-butyl-16-oxo-17-propan-2-yl-12,32-diazapentadecacyclo[35.6.6.217,20.14,32.112,24.02,36.03,33.09,31.011,29.013,23.015,21.038,43.044,49.08,50.028,51]tripentaconta-2(36),3(33),4,6,8(50),9(31),10,13,15(21),22,24(51),25,27,29,34,38,40,42,44,46,48-henicosaene-35-carbonitrile is CC(C)C12CCC(CC1)c1cc3c4cc(C56CC7CC(CC(C7)C5)C6)cc5c6cc7c(cc6n(c3cc1C2=O)c45)c1cc(C(C)(C)C)cc2c3c4c(c(C#N)cc3n7c12)C1c2ccccc2C4c2ccccc21.

What is the InChIKey of 26-(1-adamantyl)-6-tert-butyl-16-oxo-17-propan-2-yl-12,32-diazapentadecacyclo[35.6.6.217,20.14,32.112,24.02,36.03,33.09,31.011,29.013,23.015,21.038,43.044,49.08,50.028,51]tripentaconta-2(36),3(33),4,6,8(50),9(31),10,13,15(21),22,24(51),25,27,29,34,38,40,42,44,46,48-henicosaene-35-carbonitrile?

The InChIKey is MCCQSZISYKAGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H59N3O/c1-34(2)69-16-14-38(15-17-69)46-26-47-51-24-41(68-30-35-18-36(31-68)20-37(19-35)32-68)25-52-49-28-56-48(27-55(49)71(64(51)52)57(47)29-53(46)66(69)73)50-22-40(67(3,4)5)23-54-62-58(72(56)65(50)54)21-39(33-70)59-60-42-10-6-8-12-44(42)61(63(59)62)45-13-9-7-11-43(45)60/h6-13,21-29,34-38,60-61H,14-20,30-32H2,1-5H3.

What are the key properties of 26-(1-adamantyl)-6-tert-butyl-16-oxo-17-propan-2-yl-12,32-diazapentadecacyclo[35.6.6.217,20.14,32.112,24.02,36.03,33.09,31.011,29.013,23.015,21.038,43.044,49.08,50.028,51]tripentaconta-2(36),3(33),4,6,8(50),9(31),10,13,15(21),22,24(51),25,27,29,34,38,40,42,44,46,48-henicosaene-35-carbonitrile?

26-(1-adamantyl)-6-tert-butyl-16-oxo-17-propan-2-yl-12,32-diazapentadecacyclo[35.6.6.217,20.14,32.112,24.02,36.03,33.09,31.011,29.013,23.015,21.038,43.044,49.08,50.028,51]tripentaconta-2(36),3(33),4,6,8(50),9(31),10,13,15(21),22,24(51),25,27,29,34,38,40,42,44,46,48-henicosaene-35-carbonitrile has a molecular weight of 946.25 g/mol, XLogP of 17.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 26-(1-adamantyl)-6-tert-butyl-16-oxo-17-propan-2-yl-12,32-diazapentadecacyclo[35.6.6.217,20.14,32.112,24.02,36.03,33.09,31.011,29.013,23.015,21.038,43.044,49.08,50.028,51]tripentaconta-2(36),3(33),4,6,8(50),9(31),10,13,15(21),22,24(51),25,27,29,34,38,40,42,44,46,48-henicosaene-35-carbonitrile is sourced from PubChem (CID 176762913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).