13-tert-butyl-18-oxo-17,36-diazaheptadecacyclo[39.6.6.624,31.14,36.16,10.02,40.03,37.05,19.011,16.022,35.023,32.025,30.042,47.048,53.017,61.021,54.055,60]henhexaconta-2(40),3(37),4(54),5(19),6,8,10(61),11(16),12,14,20,22(35),23(32),25,27,29,33,38,42,44,46,48,50,52,55,57,59-heptacosaene-33,39-dicarbonitrile

C65H38N4O — CID 171410730

About 13-tert-butyl-18-oxo-17,36-diazaheptadecacyclo[39.6.6.624,31.14,36.16,10.02,40.03,37.05,19.011,16.022,35.023,32.025,30.042,47.048,53.017,61.021,54.055,60]henhexaconta-2(40),3(37),4(54),5(19),6,8,10(61),11(16),12,14,20,22(35),23(32),25,27,29,33,38,42,44,46,48,50,52,55,57,59-heptacosaene-33,39-dicarbonitrile

13-tert-butyl-18-oxo-17,36-diazaheptadecacyclo[39.6.6.624,31.14,36.16,10.02,40.03,37.05,19.011,16.022,35.023,32.025,30.042,47.048,53.017,61.021,54.055,60]henhexaconta-2(40),3(37),4(54),5(19),6,8,10(61),11(16),12,14,20,22(35),23(32),25,27,29,33,38,42,44,46,48,50,52,55,57,59-heptacosaene-33,39-dicarbonitrile (PubChem CID 171410730) has the molecular formula C65H38N4O and a molecular weight of 891.05 g/mol. Its IUPAC name is 13-tert-butyl-18-oxo-17,36-diazaheptadecacyclo[39.6.6.624,31.14,36.16,10.02,40.03,37.05,19.011,16.022,35.023,32.025,30.042,47.048,53.017,61.021,54.055,60]henhexaconta-2(40),3(37),4(54),5(19),6,8,10(61),11(16),12,14,20,22(35),23(32),25,27,29,33,38,42,44,46,48,50,52,55,57,59-heptacosaene-33,39-dicarbonitrile.

Molecular Properties

• Compound Name: 13-tert-butyl-18-oxo-17,36-diazaheptadecacyclo[39.6.6.624,31.14,36.16,10.02,40.03,37.05,19.011,16.022,35.023,32.025,30.042,47.048,53.017,61.021,54.055,60]henhexaconta-2(40),3(37),4(54),5(19),6,8,10(61),11(16),12,14,20,22(35),23(32),25,27,29,33,38,42,44,46,48,50,52,55,57,59-heptacosaene-33,39-dicarbonitrile
• PubChem CID: 171410730
• Molecular Formula: C65H38N4O
• Molecular Weight: 891.05 g/mol
• Exact Mass: 890.30
• IUPAC Name: 13-tert-butyl-18-oxo-17,36-diazaheptadecacyclo[39.6.6.624,31.14,36.16,10.02,40.03,37.05,19.011,16.022,35.023,32.025,30.042,47.048,53.017,61.021,54.055,60]henhexaconta-2(40),3(37),4(54),5(19),6,8,10(61),11(16),12,14,20,22(35),23(32),25,27,29,33,38,42,44,46,48,50,52,55,57,59-heptacosaene-33,39-dicarbonitrile
• SMILES: CC(C)(C)c1ccc2c(c1)c1cccc3c4c(cc5c6c7c(c(C#N)cc6n6c8cc(C#N)c9c(c8c4c56)C4c5ccccc5C9c5ccccc54)C4c5ccccc5C7c5ccccc54)c(=O)n2c13
• InChI: InChI=1S/C65H38N4O/c1-65(2,3)33-23-24-47-44(27-33)42-21-12-22-43-56-46(64(70)69(47)62(42)43)28-45-57-48(25-31(29-66)50-52-34-13-4-8-17-38(34)54(59(50)57)39-18-9-5-14-35(39)52)68-49-26-32(30-67)51-53-36-15-6-10-19-40(36)55(41-20-11-7-16-37(41)53)60(51)58(49)61(56)63(45)68/h4-28,52-55H,1-3H3
• InChIKey: QYNFQMKWEXUEPP-UHFFFAOYSA-N
• XLogP: 14.36
• TPSA: 73.47 Ų
• H-Bond Acceptors: 5
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	891.05
LogP ≤ 5	14.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 13-tert-butyl-18-oxo-17,36-diazaheptadecacyclo[39.6.6.624,31.14,36.16,10.02,40.03,37.05,19.011,16.022,35.023,32.025,30.042,47.048,53.017,61.021,54.055,60]henhexaconta-2(40),3(37),4(54),5(19),6,8,10(61),11(16),12,14,20,22(35),23(32),25,27,29,33,38,42,44,46,48,50,52,55,57,59-heptacosaene-33,39-dicarbonitrile?

The IUPAC name of 13-tert-butyl-18-oxo-17,36-diazaheptadecacyclo[39.6.6.624,31.14,36.16,10.02,40.03,37.05,19.011,16.022,35.023,32.025,30.042,47.048,53.017,61.021,54.055,60]henhexaconta-2(40),3(37),4(54),5(19),6,8,10(61),11(16),12,14,20,22(35),23(32),25,27,29,33,38,42,44,46,48,50,52,55,57,59-heptacosaene-33,39-dicarbonitrile (CID 171410730) is 13-tert-butyl-18-oxo-17,36-diazaheptadecacyclo[39.6.6.624,31.14,36.16,10.02,40.03,37.05,19.011,16.022,35.023,32.025,30.042,47.048,53.017,61.021,54.055,60]henhexaconta-2(40),3(37),4(54),5(19),6,8,10(61),11(16),12,14,20,22(35),23(32),25,27,29,33,38,42,44,46,48,50,52,55,57,59-heptacosaene-33,39-dicarbonitrile.

What is the SMILES notation for 13-tert-butyl-18-oxo-17,36-diazaheptadecacyclo[39.6.6.624,31.14,36.16,10.02,40.03,37.05,19.011,16.022,35.023,32.025,30.042,47.048,53.017,61.021,54.055,60]henhexaconta-2(40),3(37),4(54),5(19),6,8,10(61),11(16),12,14,20,22(35),23(32),25,27,29,33,38,42,44,46,48,50,52,55,57,59-heptacosaene-33,39-dicarbonitrile?

The canonical SMILES for 13-tert-butyl-18-oxo-17,36-diazaheptadecacyclo[39.6.6.624,31.14,36.16,10.02,40.03,37.05,19.011,16.022,35.023,32.025,30.042,47.048,53.017,61.021,54.055,60]henhexaconta-2(40),3(37),4(54),5(19),6,8,10(61),11(16),12,14,20,22(35),23(32),25,27,29,33,38,42,44,46,48,50,52,55,57,59-heptacosaene-33,39-dicarbonitrile is CC(C)(C)c1ccc2c(c1)c1cccc3c4c(cc5c6c7c(c(C#N)cc6n6c8cc(C#N)c9c(c8c4c56)C4c5ccccc5C9c5ccccc54)C4c5ccccc5C7c5ccccc54)c(=O)n2c13.

What is the InChIKey of 13-tert-butyl-18-oxo-17,36-diazaheptadecacyclo[39.6.6.624,31.14,36.16,10.02,40.03,37.05,19.011,16.022,35.023,32.025,30.042,47.048,53.017,61.021,54.055,60]henhexaconta-2(40),3(37),4(54),5(19),6,8,10(61),11(16),12,14,20,22(35),23(32),25,27,29,33,38,42,44,46,48,50,52,55,57,59-heptacosaene-33,39-dicarbonitrile?

The InChIKey is QYNFQMKWEXUEPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H38N4O/c1-65(2,3)33-23-24-47-44(27-33)42-21-12-22-43-56-46(64(70)69(47)62(42)43)28-45-57-48(25-31(29-66)50-52-34-13-4-8-17-38(34)54(59(50)57)39-18-9-5-14-35(39)52)68-49-26-32(30-67)51-53-36-15-6-10-19-40(36)55(41-20-11-7-16-37(41)53)60(51)58(49)61(56)63(45)68/h4-28,52-55H,1-3H3.

What are the key properties of 13-tert-butyl-18-oxo-17,36-diazaheptadecacyclo[39.6.6.624,31.14,36.16,10.02,40.03,37.05,19.011,16.022,35.023,32.025,30.042,47.048,53.017,61.021,54.055,60]henhexaconta-2(40),3(37),4(54),5(19),6,8,10(61),11(16),12,14,20,22(35),23(32),25,27,29,33,38,42,44,46,48,50,52,55,57,59-heptacosaene-33,39-dicarbonitrile?

13-tert-butyl-18-oxo-17,36-diazaheptadecacyclo[39.6.6.624,31.14,36.16,10.02,40.03,37.05,19.011,16.022,35.023,32.025,30.042,47.048,53.017,61.021,54.055,60]henhexaconta-2(40),3(37),4(54),5(19),6,8,10(61),11(16),12,14,20,22(35),23(32),25,27,29,33,38,42,44,46,48,50,52,55,57,59-heptacosaene-33,39-dicarbonitrile has a molecular weight of 891.05 g/mol, XLogP of 14.36, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 13-tert-butyl-18-oxo-17,36-diazaheptadecacyclo[39.6.6.624,31.14,36.16,10.02,40.03,37.05,19.011,16.022,35.023,32.025,30.042,47.048,53.017,61.021,54.055,60]henhexaconta-2(40),3(37),4(54),5(19),6,8,10(61),11(16),12,14,20,22(35),23(32),25,27,29,33,38,42,44,46,48,50,52,55,57,59-heptacosaene-33,39-dicarbonitrile is sourced from PubChem (CID 171410730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).